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: 2LMMR
Calculation Name: 2D1I-A-Xray540
Preferred Name: Cysteine protease ATG4B
Target Type: SINGLE PROTEIN
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2D1I
Chain ID: A
ChEMBL ID: CHEMBL1741221
UniProt ID: Q9Y4P1
Base Structure: X-ray
Registration Date: 2025-07-08
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptHSide |
| 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 | 632 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -5581913.446054 |
|---|---|
| FMO2-HF: Nuclear repulsion | 5444973.381694 |
| FMO2-HF: Total energy | -136940.064359 |
| FMO2-MP2: Total energy | -137329.355384 |
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:10:THR)
Summations of interaction energy for
fragment #1(A:10:THR)
| 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. |
| -7.837 | -4.25 | 7.155 | -4.792 | -5.949 | -0.018 |
Interaction energy analysis for fragmet #1(A:10:THR)
| 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 | 11 | LEU | 0 | -0.150 | 0.085 | 3.737 | 0.122 | 0.468 | 0.002 | -0.167 | -0.180 | 0.000 |
| 5 | A | 12 | ARG | 0 | 0.139 | -0.047 | 3.478 | -2.788 | -1.004 | 0.022 | -0.863 | -0.942 | 0.003 |
| 6 | A | 12 | ARG | 1 | 0.821 | 1.025 | 4.259 | -3.448 | -3.282 | 0.000 | -0.047 | -0.119 | 0.000 |
| 7 | A | 13 | PHE | 0 | 0.013 | -0.067 | 3.526 | -0.626 | -0.396 | 0.006 | -0.071 | -0.166 | 0.001 |
| 8 | A | 13 | PHE | 0 | -0.154 | 0.029 | 2.662 | -0.070 | 0.520 | 3.350 | -1.889 | -2.050 | -0.007 |
| 9 | A | 14 | ALA | 0 | 0.183 | -0.070 | 5.241 | -0.171 | -0.174 | -0.002 | -0.008 | 0.013 | 0.000 |
| 10 | A | 14 | ALA | 0 | -0.073 | 0.096 | 5.143 | -0.147 | -0.139 | -0.001 | -0.005 | -0.002 | 0.000 |
| 11 | A | 15 | GLU | 0 | 0.021 | -0.134 | 6.325 | 0.509 | 0.509 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 15 | GLU | -1 | -0.986 | -0.827 | 10.226 | -0.784 | -0.784 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 16 | PHE | 0 | 0.025 | -0.113 | 10.067 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 16 | PHE | 0 | -0.135 | 0.035 | 7.798 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 17 | GLU | 0 | 0.137 | -0.083 | 12.297 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 17 | GLU | -1 | -0.993 | -0.836 | 15.212 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 18 | ASP | 0 | 0.123 | -0.069 | 15.897 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | ASP | -1 | -0.946 | -0.830 | 19.563 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | PHE | 0 | -0.052 | -0.116 | 18.810 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 19 | PHE | 0 | -0.076 | 0.073 | 18.762 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 20 | PRO | 0 | 0.047 | -0.076 | 20.396 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 21 | GLU | 0 | 0.030 | -0.046 | 23.300 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 21 | GLU | -1 | -0.944 | -0.857 | 26.095 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 22 | THR | 0 | -0.044 | -0.088 | 26.392 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 22 | THR | 0 | -0.038 | 0.036 | 25.316 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 23 | SER | 0 | 0.103 | -0.058 | 27.879 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 23 | SER | 0 | -0.036 | 0.065 | 31.091 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 24 | GLU | 0 | -0.029 | -0.154 | 26.913 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 24 | GLU | -1 | -0.919 | -0.789 | 25.883 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 25 | PRO | 0 | -0.047 | -0.135 | 27.059 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 26 | VAL | 0 | 0.149 | 0.027 | 24.221 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 26 | VAL | 0 | -0.088 | 0.107 | 22.458 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 27 | TRP | 0 | 0.063 | -0.124 | 24.008 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 27 | TRP | 0 | -0.075 | 0.131 | 24.737 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 28 | ILE | 0 | 0.134 | -0.097 | 22.362 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 28 | ILE | 0 | -0.114 | 0.103 | 20.870 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 29 | LEU | 0 | 0.062 | -0.084 | 22.745 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 29 | LEU | 0 | -0.192 | 0.044 | 20.746 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 30 | GLY | 0 | 0.108 | -0.065 | 24.204 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 31 | ARG | 0 | -0.026 | -0.007 | 26.705 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 31 | ARG | 1 | 0.677 | 0.981 | 24.839 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 32 | LYS | 0 | 0.177 | -0.094 | 26.963 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 32 | LYS | 1 | 0.837 | 1.060 | 29.790 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 33 | TYR | 0 | 0.028 | -0.113 | 27.497 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 33 | TYR | 0 | -0.116 | 0.041 | 25.208 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 34 | SER | 0 | 0.164 | -0.080 | 28.436 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 34 | SER | 0 | -0.115 | 0.059 | 31.096 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 35 | ILE | 0 | 0.083 | -0.076 | 26.082 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 35 | ILE | 0 | -0.044 | 0.141 | 23.328 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 36 | PHE | 0 | 0.041 | -0.111 | 27.214 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 36 | PHE | 0 | -0.121 | 0.067 | 30.243 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 37 | THR | 0 | 0.018 | -0.094 | 30.336 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 37 | THR | 0 | -0.048 | 0.055 | 32.803 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 38 | GLU | 0 | 0.082 | -0.044 | 29.509 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 38 | GLU | -1 | -0.961 | -0.850 | 29.272 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 39 | LYS | 0 | 0.150 | -0.092 | 25.773 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 39 | LYS | 1 | 0.811 | 1.023 | 22.045 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 40 | ASP | 0 | 0.111 | -0.118 | 24.679 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 40 | ASP | -1 | -0.988 | -0.833 | 27.228 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 41 | GLU | 0 | 0.017 | -0.163 | 25.308 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 41 | GLU | -1 | -0.915 | -0.805 | 28.066 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 42 | ILE | 0 | 0.105 | -0.080 | 23.882 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 42 | ILE | 0 | -0.100 | 0.114 | 21.743 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 43 | LEU | 0 | 0.047 | -0.129 | 20.657 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 43 | LEU | 0 | -0.072 | 0.117 | 19.458 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 44 | SER | 0 | 0.055 | -0.095 | 20.685 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 44 | SER | 0 | -0.024 | 0.090 | 24.804 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 45 | ASP | 0 | 0.081 | -0.099 | 22.465 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 45 | ASP | -1 | -0.827 | -0.701 | 22.975 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 46 | VAL | 0 | 0.039 | -0.105 | 18.438 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 46 | VAL | 0 | -0.034 | 0.105 | 16.477 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 47 | ALA | 0 | 0.079 | -0.113 | 17.680 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 47 | ALA | 0 | -0.067 | 0.123 | 18.921 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 48 | SER | 0 | -0.002 | -0.136 | 18.752 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 48 | SER | 0 | -0.047 | 0.057 | 22.467 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 49 | ARG | 0 | -0.089 | -0.124 | 18.498 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 49 | ARG | 1 | 0.750 | 0.999 | 17.603 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 50 | LEU | 0 | 0.065 | -0.083 | 17.679 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 50 | LEU | 0 | -0.083 | 0.094 | 18.420 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 51 | TRP | 0 | 0.170 | -0.091 | 13.737 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 51 | TRP | 0 | -0.163 | 0.062 | 8.485 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 52 | PHE | 0 | 0.047 | -0.134 | 12.820 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 52 | PHE | 0 | -0.078 | 0.115 | 13.578 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 53 | THR | 0 | 0.043 | -0.084 | 8.893 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 53 | THR | 0 | -0.043 | 0.074 | 7.921 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 54 | TYR | 0 | 0.137 | -0.066 | 7.666 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 54 | TYR | 0 | -0.100 | 0.087 | 4.402 | -0.109 | -0.042 | -0.001 | -0.006 | -0.059 | 0.000 |
| 88 | A | 55 | ARG | 0 | 0.057 | -0.086 | 9.015 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 55 | ARG | 1 | 0.780 | 1.051 | 12.463 | -0.500 | -0.500 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 56 | LYS | 0 | 0.088 | -0.064 | 12.064 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 56 | LYS | 1 | 0.856 | 1.035 | 11.916 | -0.927 | -0.927 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 57 | ASN | 0 | -0.008 | -0.068 | 13.870 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 57 | ASN | 0 | -0.070 | 0.053 | 16.469 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 58 | PHE | 0 | 0.177 | -0.050 | 17.237 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 58 | PHE | 0 | -0.066 | 0.108 | 14.023 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 59 | PRO | 0 | -0.035 | -0.134 | 18.908 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 60 | ALA | 0 | 0.185 | 0.032 | 20.969 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 60 | ALA | 0 | -0.061 | 0.129 | 22.593 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 61 | ILE | 0 | 0.027 | -0.136 | 20.773 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 61 | ILE | 0 | -0.073 | 0.131 | 17.700 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 62 | GLY | 0 | 0.001 | -0.096 | 22.004 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 63 | GLY | 0 | -0.067 | -0.035 | 25.144 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 64 | THR | 0 | -0.033 | -0.030 | 25.039 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 64 | THR | 0 | -0.022 | 0.100 | 25.778 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 65 | GLY | 0 | 0.046 | -0.060 | 21.536 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 66 | PRO | 0 | 0.014 | -0.011 | 16.002 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 67 | THR | 0 | 0.054 | 0.047 | 17.282 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 67 | THR | 0 | -0.031 | 0.068 | 17.809 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 68 | SER | 0 | 0.056 | -0.074 | 13.198 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 68 | SER | 0 | -0.055 | 0.018 | 11.915 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 69 | ASP | 0 | 0.051 | -0.083 | 12.121 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 69 | ASP | -1 | -0.774 | -0.739 | 11.388 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 70 | THR | 0 | 0.043 | -0.109 | 8.021 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 70 | THR | 0 | -0.039 | 0.098 | 6.334 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 71 | GLY | 0 | -0.011 | -0.090 | 7.207 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 72 | TRP | 0 | 0.007 | 0.000 | 8.094 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 72 | TRP | 0 | -0.033 | 0.114 | 12.328 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 73 | GLY | 0 | 0.036 | -0.100 | 10.671 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 74 | CYS | 0 | 0.088 | 0.023 | 8.333 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 74 | CYS | 0 | -0.091 | 0.140 | 7.594 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 75 | MET | 0 | 0.215 | -0.102 | 9.567 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 75 | MET | 0 | -0.083 | 0.124 | 13.273 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 76 | LEU | 0 | -0.032 | -0.120 | 12.876 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 76 | LEU | 0 | -0.024 | 0.108 | 14.113 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 77 | ARG | 0 | 0.052 | -0.110 | 11.303 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 77 | ARG | 1 | 0.670 | 0.944 | 10.295 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 78 | CYS | 0 | 0.118 | -0.130 | 12.462 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 78 | CYS | 0 | -0.144 | 0.123 | 10.899 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 79 | GLY | 0 | -0.016 | -0.110 | 13.508 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 80 | GLN | 0 | 0.049 | -0.014 | 15.934 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 80 | GLN | 0 | -0.069 | 0.074 | 15.271 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 81 | MET | 0 | 0.064 | -0.067 | 15.337 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 81 | MET | 0 | -0.090 | 0.118 | 10.932 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 82 | ILE | 0 | 0.086 | -0.080 | 16.561 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 82 | ILE | 0 | -0.086 | 0.101 | 18.337 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 83 | PHE | 0 | 0.065 | -0.099 | 19.162 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 83 | PHE | 0 | -0.069 | 0.092 | 21.054 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 84 | ALA | 0 | 0.094 | -0.117 | 19.932 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 84 | ALA | 0 | -0.045 | 0.119 | 19.229 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 85 | GLN | 0 | 0.097 | -0.114 | 20.580 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 85 | GLN | 0 | -0.053 | 0.146 | 20.447 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 86 | ALA | 0 | 0.090 | -0.102 | 22.134 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 86 | ALA | 0 | -0.028 | 0.127 | 24.640 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 87 | LEU | 0 | 0.042 | -0.120 | 24.493 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 87 | LEU | 0 | -0.069 | 0.110 | 24.394 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 88 | VAL | 0 | 0.095 | -0.097 | 24.596 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 88 | VAL | 0 | -0.074 | 0.114 | 22.856 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 89 | CYS | 0 | 0.082 | -0.118 | 25.859 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 89 | CYS | 0 | -0.113 | 0.084 | 25.704 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 90 | ARG | 0 | 0.073 | -0.096 | 28.229 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 90 | ARG | 1 | 0.751 | 1.040 | 28.942 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 91 | HIS | 0 | -0.061 | -0.139 | 29.275 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 91 | HIS | 1 | 0.808 | 0.999 | 28.395 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 92 | LEU | 0 | 0.007 | -0.126 | 28.851 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 92 | LEU | 0 | -0.070 | 0.107 | 26.296 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 93 | GLY | 0 | 0.010 | -0.096 | 29.443 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 94 | ARG | 0 | 0.080 | -0.023 | 27.810 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 94 | ARG | 1 | 0.778 | 1.016 | 25.314 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 95 | ASP | 0 | 0.083 | -0.105 | 28.006 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 95 | ASP | -1 | -0.964 | -0.832 | 31.877 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 96 | TRP | 0 | 0.042 | -0.089 | 28.485 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 96 | TRP | 0 | -0.103 | 0.072 | 22.888 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 97 | ARG | 0 | 0.040 | -0.142 | 25.595 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 97 | ARG | 1 | 0.813 | 1.054 | 25.433 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 98 | TRP | 0 | 0.106 | -0.091 | 23.400 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 98 | TRP | 0 | -0.133 | 0.069 | 20.625 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 99 | THR | 0 | -0.060 | -0.092 | 24.458 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 99 | THR | 0 | -0.019 | 0.055 | 26.987 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 100 | GLN | 0 | 0.144 | -0.074 | 25.214 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 100 | GLN | 0 | -0.082 | 0.104 | 21.616 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 101 | ARG | 0 | 0.008 | -0.081 | 25.873 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 101 | ARG | 1 | 0.894 | 1.052 | 27.728 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 102 | LYS | 0 | 0.060 | -0.120 | 28.738 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 102 | LYS | 1 | 0.916 | 1.102 | 29.288 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 103 | ARG | 0 | 0.132 | -0.075 | 29.337 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 103 | ARG | 1 | 0.801 | 1.031 | 31.815 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 104 | GLN | 0 | 0.018 | -0.127 | 28.165 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 104 | GLN | 0 | -0.014 | 0.146 | 26.181 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 105 | PRO | 0 | 0.033 | -0.100 | 29.442 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 106 | ASP | 0 | 0.176 | 0.041 | 30.048 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 106 | ASP | -1 | -0.870 | -0.775 | 33.181 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 107 | SER | 0 | 0.022 | -0.109 | 30.432 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 107 | SER | 0 | -0.002 | 0.068 | 30.723 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 108 | TYR | 0 | 0.058 | -0.084 | 26.939 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 108 | TYR | 0 | -0.127 | 0.050 | 22.386 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 109 | PHE | 0 | 0.092 | -0.118 | 25.603 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 109 | PHE | 0 | -0.044 | 0.122 | 25.725 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 110 | SER | 0 | 0.042 | -0.075 | 26.132 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 110 | SER | 0 | -0.053 | 0.061 | 29.417 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 111 | VAL | 0 | 0.052 | -0.080 | 25.374 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 111 | VAL | 0 | -0.070 | 0.083 | 23.239 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 112 | LEU | 0 | 0.116 | -0.079 | 21.851 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 112 | LEU | 0 | -0.093 | 0.109 | 19.482 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 113 | ASN | 0 | 0.111 | -0.072 | 21.939 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 113 | ASN | 0 | -0.074 | 0.084 | 25.990 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 114 | ALA | 0 | 0.087 | -0.082 | 23.779 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 114 | ALA | 0 | -0.077 | 0.103 | 24.143 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 115 | PHE | 0 | -0.029 | -0.139 | 19.560 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 115 | PHE | 0 | -0.078 | 0.094 | 18.500 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 116 | ILE | 0 | 0.127 | -0.086 | 18.547 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 116 | ILE | 0 | -0.080 | 0.112 | 20.187 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 117 | ASP | 0 | 0.046 | -0.085 | 17.825 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 117 | ASP | -1 | -0.885 | -0.817 | 15.790 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 118 | ARG | 0 | 0.102 | -0.164 | 19.074 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 118 | ARG | 1 | 0.902 | 1.118 | 23.135 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 119 | LYS | 0 | 0.128 | -0.032 | 22.661 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 119 | LYS | 1 | 0.877 | 1.040 | 24.911 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 120 | ASP | 0 | -0.014 | -0.121 | 24.874 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 120 | ASP | -1 | -0.917 | -0.840 | 26.999 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 121 | SER | 0 | 0.079 | -0.082 | 23.754 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 121 | SER | 0 | -0.115 | 0.071 | 23.050 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 122 | TYR | 0 | 0.058 | -0.111 | 24.454 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 122 | TYR | 0 | -0.076 | 0.092 | 25.881 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 123 | TYR | 0 | 0.049 | -0.075 | 22.052 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 123 | TYR | 0 | -0.110 | 0.039 | 21.381 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 124 | SER | 0 | 0.181 | -0.065 | 19.709 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 124 | SER | 0 | -0.044 | 0.095 | 20.541 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 125 | ILE | 0 | 0.066 | -0.098 | 16.502 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 125 | ILE | 0 | -0.069 | 0.117 | 14.492 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 126 | HIS | 0 | 0.016 | -0.109 | 17.762 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 126 | HIS | 0 | -0.119 | 0.039 | 19.213 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 127 | GLN | 0 | 0.096 | -0.094 | 20.886 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 127 | GLN | 0 | -0.088 | 0.099 | 22.991 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 128 | ILE | 0 | 0.096 | -0.075 | 19.512 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 128 | ILE | 0 | -0.107 | 0.086 | 17.992 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 129 | ALA | 0 | 0.091 | -0.076 | 19.369 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 129 | ALA | 0 | -0.058 | 0.082 | 18.345 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 130 | GLN | 0 | 0.063 | -0.115 | 20.133 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 130 | GLN | 0 | -0.135 | 0.078 | 23.454 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 131 | MET | 0 | 0.099 | -0.093 | 23.799 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 131 | MET | 0 | -0.097 | 0.114 | 23.932 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 132 | GLY | 0 | 0.040 | -0.106 | 21.961 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 133 | VAL | 0 | 0.082 | 0.015 | 23.011 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 133 | VAL | 0 | -0.097 | 0.100 | 23.923 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 134 | GLY | 0 | -0.042 | -0.115 | 25.223 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 135 | GLU | 0 | 0.039 | -0.009 | 25.212 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 135 | GLU | -1 | -0.919 | -0.806 | 24.254 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 136 | GLY | 0 | 0.012 | -0.107 | 26.011 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 137 | LYS | 0 | -0.051 | -0.068 | 21.720 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 137 | LYS | 1 | 0.847 | 1.074 | 20.714 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 138 | SER | 0 | 0.073 | -0.078 | 21.911 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 138 | SER | 0 | 0.005 | 0.088 | 21.039 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 139 | ILE | 0 | 0.106 | -0.082 | 19.129 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 139 | ILE | 0 | -0.074 | 0.132 | 18.284 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 140 | GLY | 0 | -0.041 | -0.136 | 15.352 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 141 | GLN | 0 | 0.047 | -0.015 | 15.445 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 141 | GLN | 0 | -0.053 | 0.098 | 19.083 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 142 | TRP | 0 | 0.101 | -0.088 | 15.274 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 142 | TRP | 0 | -0.048 | 0.127 | 11.519 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 143 | TYR | 0 | 0.026 | -0.113 | 15.641 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 143 | TYR | 0 | -0.067 | 0.107 | 16.281 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 144 | GLY | 0 | 0.040 | -0.068 | 16.122 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 145 | PRO | 0 | 0.059 | 0.003 | 17.422 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 146 | ASN | 0 | 0.138 | 0.050 | 19.268 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 146 | ASN | 0 | -0.030 | 0.096 | 23.507 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 147 | THR | 0 | 0.047 | -0.088 | 21.604 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 147 | THR | 0 | -0.032 | 0.076 | 20.627 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 148 | VAL | 0 | 0.095 | -0.058 | 18.638 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 148 | VAL | 0 | -0.073 | 0.110 | 17.231 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 149 | ALA | 0 | 0.056 | -0.130 | 20.105 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 149 | ALA | 0 | -0.054 | 0.111 | 22.572 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 150 | GLN | 0 | 0.057 | -0.134 | 22.900 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 150 | GLN | 0 | -0.042 | 0.121 | 25.123 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 151 | VAL | 0 | 0.043 | -0.114 | 22.763 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 151 | VAL | 0 | -0.082 | 0.105 | 21.773 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 152 | LEU | 0 | 0.082 | -0.092 | 23.107 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 152 | LEU | 0 | -0.078 | 0.101 | 19.906 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 153 | LYS | 0 | 0.128 | -0.066 | 23.967 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 153 | LYS | 1 | 0.784 | 1.023 | 27.797 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 154 | LYS | 0 | 0.049 | -0.111 | 27.337 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 154 | LYS | 1 | 0.784 | 1.001 | 27.654 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 155 | LEU | 0 | 0.017 | -0.142 | 25.533 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 155 | LEU | 0 | -0.072 | 0.111 | 22.903 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 156 | ALA | 0 | 0.116 | -0.087 | 27.028 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 156 | ALA | 0 | -0.071 | 0.107 | 27.338 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 157 | VAL | 0 | 0.018 | -0.113 | 28.587 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 157 | VAL | 0 | -0.086 | 0.096 | 31.249 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 158 | PHE | 0 | 0.043 | -0.095 | 30.696 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 158 | PHE | 0 | -0.112 | 0.081 | 29.592 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 159 | ASP | 0 | 0.128 | -0.070 | 29.766 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 159 | ASP | -1 | -0.825 | -0.728 | 28.590 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 160 | THR | 0 | 0.031 | -0.104 | 31.084 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 160 | THR | 0 | -0.003 | 0.087 | 34.961 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 161 | TRP | 0 | 0.063 | -0.052 | 32.794 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 161 | TRP | 0 | -0.095 | 0.088 | 28.078 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 162 | SER | 0 | -0.038 | -0.152 | 30.339 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 162 | SER | 0 | -0.031 | 0.049 | 29.125 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 163 | SER | 0 | -0.010 | -0.063 | 31.813 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 163 | SER | 0 | -0.082 | 0.060 | 35.474 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 164 | LEU | 0 | 0.077 | -0.122 | 30.457 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 164 | LEU | 0 | -0.034 | 0.113 | 28.018 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 165 | ALA | 0 | 0.086 | -0.092 | 31.995 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 165 | ALA | 0 | -0.042 | 0.129 | 34.024 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 166 | VAL | 0 | 0.062 | -0.120 | 28.828 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 166 | VAL | 0 | -0.091 | 0.118 | 26.801 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 167 | HIS | 0 | 0.094 | -0.089 | 29.989 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 167 | HIS | 0 | -0.023 | 0.111 | 31.792 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 168 | ILE | 0 | 0.108 | -0.092 | 28.261 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 168 | ILE | 0 | -0.151 | 0.096 | 26.488 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 169 | ALA | 0 | 0.068 | -0.096 | 29.049 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 169 | ALA | 0 | -0.092 | 0.097 | 30.306 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 170 | MET | 0 | 0.170 | -0.072 | 29.729 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 170 | MET | 0 | -0.176 | 0.066 | 27.683 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 171 | ASP | 0 | 0.073 | -0.118 | 30.973 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 171 | ASP | -1 | -0.933 | -0.827 | 34.190 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 172 | ASN | 0 | 0.033 | -0.082 | 30.741 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 172 | ASN | 0 | -0.071 | 0.071 | 28.962 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 173 | THR | 0 | 0.060 | -0.085 | 31.629 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 173 | THR | 0 | -0.038 | 0.073 | 35.168 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 174 | VAL | 0 | 0.093 | -0.087 | 34.109 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 174 | VAL | 0 | -0.108 | 0.083 | 32.368 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 175 | VAL | 0 | 0.112 | -0.108 | 34.976 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 175 | VAL | 0 | -0.120 | 0.116 | 37.411 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 176 | MET | 0 | 0.112 | -0.100 | 38.374 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 176 | MET | 0 | -0.103 | 0.097 | 38.925 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 177 | GLU | 0 | 0.129 | -0.117 | 39.808 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 177 | GLU | -1 | -0.965 | -0.827 | 42.881 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 178 | GLU | 0 | 0.056 | -0.129 | 38.572 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 178 | GLU | -1 | -0.900 | -0.778 | 37.754 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 179 | ILE | 0 | 0.014 | -0.109 | 36.780 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 179 | ILE | 0 | -0.081 | 0.108 | 34.227 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 180 | ARG | 0 | 0.134 | -0.062 | 37.614 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 180 | ARG | 1 | 0.749 | 0.968 | 41.365 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 181 | ARG | 0 | 0.081 | -0.082 | 40.878 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 181 | ARG | 1 | 0.733 | 0.991 | 38.415 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 182 | LEU | 0 | 0.039 | -0.110 | 36.818 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 182 | LEU | 0 | -0.144 | 0.078 | 33.513 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 183 | CYS | 0 | 0.082 | -0.139 | 37.643 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 183 | CYS | 0 | -0.157 | 0.093 | 36.178 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 184 | ARG | 0 | 0.086 | -0.099 | 38.344 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 184 | ARG | 1 | 0.766 | 0.992 | 42.304 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 185 | THR | 0 | 0.021 | -0.073 | 42.048 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 185 | THR | 0 | -0.063 | 0.043 | 40.544 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 186 | SER | 0 | 0.015 | -0.063 | 43.000 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 186 | SER | 0 | -0.047 | 0.067 | 45.488 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 187 | VAL | 0 | 0.078 | -0.136 | 46.333 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 187 | VAL | 0 | -0.064 | 0.124 | 50.180 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 188 | PRO | 0 | -0.033 | -0.107 | 46.045 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 189 | CYS | 0 | 0.109 | 0.040 | 48.384 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 189 | CYS | 0 | -0.121 | 0.057 | 50.015 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 190 | ALA | 0 | -0.035 | -0.109 | 50.938 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 190 | ALA | 0 | 0.041 | 0.032 | 54.679 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 216 | PRO | 0 | -0.012 | -0.021 | 39.956 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 217 | SER | 0 | 0.002 | 0.033 | 40.608 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 217 | SER | 0 | 0.001 | 0.047 | 39.165 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 218 | PRO | 0 | 0.018 | -0.078 | 41.764 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 219 | TRP | 0 | 0.130 | 0.029 | 39.771 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 219 | TRP | 0 | -0.072 | 0.124 | 35.833 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 220 | ARG | 0 | 0.017 | -0.136 | 36.414 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 220 | ARG | 1 | 0.831 | 1.061 | 33.942 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 221 | PRO | 0 | -0.068 | -0.117 | 32.490 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 222 | LEU | 0 | 0.155 | -0.002 | 32.189 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 222 | LEU | 0 | -0.122 | 0.105 | 31.602 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 223 | VAL | 0 | 0.042 | -0.101 | 27.527 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 223 | VAL | 0 | -0.105 | 0.086 | 25.387 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 224 | LEU | 0 | 0.133 | -0.080 | 28.564 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 224 | LEU | 0 | -0.127 | 0.090 | 29.458 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 225 | LEU | 0 | 0.026 | -0.094 | 25.210 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 225 | LEU | 0 | -0.063 | 0.081 | 22.911 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 226 | ILE | 0 | 0.078 | -0.100 | 25.574 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 226 | ILE | 0 | -0.064 | 0.108 | 26.863 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 227 | PRO | 0 | -0.028 | -0.135 | 23.699 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 228 | LEU | 0 | 0.067 | 0.004 | 23.311 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 228 | LEU | 0 | -0.054 | 0.098 | 23.749 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 229 | ARG | 0 | 0.111 | -0.105 | 22.726 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 229 | ARG | 1 | 0.722 | 1.020 | 19.893 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 230 | LEU | 0 | 0.027 | -0.123 | 22.656 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 230 | LEU | 0 | -0.090 | 0.094 | 21.971 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 231 | GLY | 0 | 0.139 | -0.057 | 23.988 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 232 | LEU | 0 | 0.128 | -0.017 | 23.551 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 232 | LEU | 0 | -0.078 | 0.151 | 24.485 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 233 | THR | 0 | -0.088 | -0.136 | 20.256 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 233 | THR | 0 | -0.048 | 0.042 | 19.867 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 234 | ASP | 0 | 0.043 | -0.111 | 18.861 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 234 | ASP | -1 | -0.855 | -0.769 | 20.191 | -0.473 | -0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 235 | ILE | 0 | 0.050 | -0.094 | 20.384 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 235 | ILE | 0 | -0.087 | 0.087 | 19.877 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 236 | ASN | 0 | 0.171 | -0.052 | 22.152 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 236 | ASN | 0 | -0.129 | 0.066 | 26.749 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 237 | GLU | 0 | 0.063 | -0.144 | 25.679 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 237 | GLU | -1 | -0.972 | -0.827 | 24.491 | -0.344 | -0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 238 | ALA | 0 | 0.123 | -0.096 | 26.574 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 238 | ALA | 0 | -0.095 | 0.098 | 30.218 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 239 | TYR | 0 | -0.031 | -0.131 | 26.466 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 239 | TYR | 0 | -0.056 | 0.094 | 25.698 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 240 | VAL | 0 | 0.069 | -0.105 | 24.629 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 240 | VAL | 0 | -0.031 | 0.149 | 23.296 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 241 | GLU | 0 | 0.159 | -0.129 | 25.591 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 241 | GLU | -1 | -0.909 | -0.764 | 28.354 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 242 | THR | 0 | 0.124 | -0.101 | 28.352 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 242 | THR | 0 | -0.114 | 0.028 | 28.193 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 243 | LEU | 0 | 0.061 | -0.091 | 23.903 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 243 | LEU | 0 | -0.106 | 0.103 | 20.455 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 244 | LYS | 0 | 0.059 | -0.129 | 24.433 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 244 | LYS | 1 | 0.719 | 0.999 | 24.343 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 245 | HIS | 0 | 0.124 | -0.091 | 25.389 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 245 | HIS | 0 | -0.117 | 0.072 | 29.663 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 246 | CYS | 0 | 0.113 | -0.117 | 25.991 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 246 | CYS | 0 | -0.151 | 0.105 | 25.135 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 247 | PHE | 0 | 0.015 | -0.084 | 23.926 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 247 | PHE | 0 | -0.083 | 0.088 | 19.543 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 248 | MET | 0 | 0.092 | -0.094 | 25.061 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 248 | MET | 0 | -0.099 | 0.156 | 27.301 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 249 | MET | 0 | 0.129 | -0.094 | 28.515 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 249 | MET | 0 | -0.121 | 0.101 | 29.492 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 250 | PRO | 0 | 0.030 | -0.058 | 28.983 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 251 | GLN | 0 | 0.022 | -0.021 | 29.762 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 251 | GLN | 0 | -0.026 | 0.097 | 30.330 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 252 | SER | 0 | 0.005 | -0.132 | 26.084 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 252 | SER | 0 | -0.029 | 0.079 | 25.081 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 253 | LEU | 0 | 0.024 | -0.121 | 23.518 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 253 | LEU | 0 | -0.086 | 0.125 | 22.699 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 254 | GLY | 0 | 0.047 | -0.057 | 20.323 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 255 | VAL | 0 | 0.065 | -0.011 | 19.032 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 255 | VAL | 0 | -0.068 | 0.122 | 18.205 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 256 | ILE | 0 | 0.085 | -0.095 | 15.949 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 256 | ILE | 0 | -0.106 | 0.108 | 15.836 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 257 | GLY | 0 | 0.033 | -0.100 | 14.636 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 258 | GLY | 0 | 0.047 | 0.044 | 12.231 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 259 | LYS | 0 | 0.050 | -0.032 | 11.733 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 259 | LYS | 1 | 0.805 | 1.057 | 10.464 | 0.942 | 0.942 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 260 | PRO | 0 | 0.029 | -0.120 | 10.728 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 261 | ASN | 0 | 0.065 | 0.025 | 8.701 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 261 | ASN | 0 | -0.136 | 0.046 | 7.720 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 262 | SER | 0 | 0.074 | -0.077 | 6.406 | -0.712 | -0.712 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 262 | SER | 0 | -0.041 | 0.069 | 5.744 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 263 | ALA | 0 | 0.104 | -0.093 | 7.442 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 263 | ALA | 0 | -0.058 | 0.078 | 10.241 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 264 | HIS | 0 | -0.038 | -0.130 | 8.986 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 264 | HIS | 1 | 0.814 | 1.038 | 6.624 | 2.370 | 2.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 265 | TYR | 0 | 0.204 | -0.057 | 11.230 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 265 | TYR | 0 | -0.155 | 0.054 | 13.506 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 266 | PHE | 0 | 0.115 | -0.095 | 14.110 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 266 | PHE | 0 | -0.088 | 0.094 | 13.210 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 267 | ILE | 0 | 0.050 | -0.126 | 16.227 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 267 | ILE | 0 | -0.089 | 0.113 | 16.502 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 268 | GLY | 0 | 0.067 | -0.110 | 18.664 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 269 | TYR | 0 | 0.011 | 0.029 | 19.232 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 269 | TYR | 0 | -0.066 | 0.038 | 21.263 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 270 | VAL | 0 | 0.082 | -0.108 | 20.808 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 270 | VAL | 0 | -0.058 | 0.118 | 20.101 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 271 | GLY | 0 | 0.046 | -0.071 | 21.553 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 272 | GLU | 0 | 0.075 | -0.002 | 22.149 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 272 | GLU | -1 | -0.905 | -0.790 | 22.173 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 273 | GLU | 0 | 0.072 | -0.156 | 18.209 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 273 | GLU | -1 | -0.875 | -0.776 | 16.395 | -0.610 | -0.610 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 274 | LEU | 0 | 0.091 | -0.093 | 16.978 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 274 | LEU | 0 | -0.091 | 0.098 | 15.991 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 275 | ILE | 0 | 0.119 | -0.095 | 15.725 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 275 | ILE | 0 | -0.102 | 0.113 | 16.530 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 276 | TYR | 0 | -0.024 | -0.125 | 13.013 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 276 | TYR | 0 | -0.066 | 0.099 | 7.844 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 277 | LEU | 0 | 0.065 | -0.117 | 11.796 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 277 | LEU | 0 | -0.057 | 0.122 | 12.387 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 278 | ASP | 0 | 0.070 | -0.120 | 7.557 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 278 | ASP | -1 | -0.804 | -0.769 | 5.268 | -3.455 | -3.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 279 | PRO | 0 | -0.015 | -0.092 | 7.021 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 280 | HIS | 0 | 0.078 | 0.005 | 2.878 | 2.595 | 1.849 | -0.019 | 0.931 | -0.166 | -0.001 |
| 459 | A | 280 | HIS | 0 | -0.160 | 0.070 | 2.145 | -0.707 | -0.721 | 1.874 | -1.147 | -0.713 | 0.007 |
| 460 | A | 281 | THR | 0 | 0.146 | -0.073 | 2.428 | 2.289 | 3.434 | 1.926 | -1.517 | -1.555 | -0.021 |
| 461 | A | 281 | THR | 0 | -0.048 | 0.064 | 5.026 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 282 | THR | 0 | 0.041 | -0.064 | 4.996 | -1.117 | -1.103 | -0.002 | -0.003 | -0.010 | 0.000 |
| 463 | A | 282 | THR | 0 | -0.074 | 0.046 | 7.273 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 283 | GLN | 0 | 0.020 | -0.137 | 7.983 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 283 | GLN | 0 | -0.076 | 0.096 | 9.751 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 284 | PRO | 0 | -0.009 | -0.123 | 11.296 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 285 | ALA | 0 | 0.156 | 0.048 | 14.799 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 285 | ALA | 0 | -0.081 | 0.092 | 16.740 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 286 | VAL | 0 | 0.066 | -0.103 | 16.795 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 286 | VAL | 0 | -0.091 | 0.109 | 17.439 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 287 | GLU | 0 | -0.020 | -0.174 | 19.525 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 287 | GLU | -1 | -0.935 | -0.807 | 22.053 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 288 | PRO | 0 | -0.080 | -0.156 | 22.907 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 289 | THR | 0 | -0.056 | 0.014 | 24.797 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 289 | THR | 0 | 0.003 | 0.077 | 26.138 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 290 | ASP | 0 | 0.162 | -0.086 | 27.514 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 290 | ASP | -1 | -1.042 | -0.825 | 30.592 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 291 | GLY | 0 | -0.033 | -0.131 | 30.879 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 292 | CYS | 0 | 0.115 | 0.013 | 30.620 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 292 | CYS | 0 | -0.182 | 0.047 | 31.516 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 293 | PHE | 0 | 0.112 | -0.083 | 28.537 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 293 | PHE | 0 | -0.095 | 0.081 | 25.867 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 294 | ILE | 0 | 0.060 | -0.124 | 24.280 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 294 | ILE | 0 | -0.047 | 0.107 | 22.286 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 295 | PRO | 0 | -0.030 | -0.085 | 22.010 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 296 | ASP | 0 | 0.113 | 0.023 | 20.230 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 296 | ASP | -1 | -0.828 | -0.749 | 21.150 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 297 | GLU | 0 | 0.076 | -0.092 | 18.998 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 297 | GLU | -1 | -0.865 | -0.810 | 17.729 | 0.344 | 0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 298 | SER | 0 | -0.001 | -0.102 | 15.004 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 298 | SER | 0 | -0.059 | 0.065 | 14.307 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 299 | PHE | 0 | 0.028 | -0.089 | 14.002 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 299 | PHE | 0 | -0.098 | 0.088 | 15.960 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 300 | HIS | 0 | 0.130 | -0.110 | 15.817 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 300 | HIS | 1 | 0.748 | 1.021 | 17.930 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 301 | CYS | 0 | 0.158 | -0.104 | 13.409 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 301 | CYS | 0 | -0.133 | 0.112 | 12.753 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 302 | GLN | 0 | 0.021 | -0.108 | 14.130 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 302 | GLN | 0 | -0.046 | 0.105 | 16.007 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 303 | HIS | 0 | 0.088 | -0.031 | 12.405 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 303 | HIS | 1 | 0.765 | 0.950 | 9.378 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 304 | PRO | 0 | 0.048 | -0.088 | 13.224 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 305 | PRO | 0 | 0.040 | 0.017 | 13.162 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 306 | CYS | 0 | 0.115 | 0.025 | 10.854 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 306 | CYS | 0 | -0.114 | 0.068 | 8.755 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 307 | ARG | 0 | 0.056 | -0.107 | 12.144 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 307 | ARG | 1 | 0.827 | 1.051 | 14.941 | 0.526 | 0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 308 | MET | 0 | 0.105 | -0.069 | 12.531 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 308 | MET | 0 | -0.125 | 0.083 | 11.720 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 309 | SER | 0 | 0.021 | -0.071 | 13.804 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 309 | SER | 0 | -0.018 | 0.043 | 16.540 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 310 | ILE | 0 | 0.073 | -0.102 | 16.239 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 310 | ILE | 0 | -0.080 | 0.104 | 19.563 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 311 | ALA | 0 | 0.091 | -0.103 | 18.636 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 311 | ALA | 0 | -0.036 | 0.126 | 19.108 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 312 | GLU | 0 | 0.038 | -0.130 | 14.240 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 312 | GLU | -1 | -0.934 | -0.817 | 13.408 | -0.816 | -0.816 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 313 | LEU | 0 | 0.012 | -0.132 | 14.311 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 313 | LEU | 0 | -0.119 | 0.109 | 15.249 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | A | 314 | ASP | 0 | 0.070 | -0.092 | 14.563 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | A | 314 | ASP | -1 | -0.903 | -0.855 | 14.189 | -0.746 | -0.746 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | A | 315 | PRO | 0 | 0.005 | -0.058 | 16.053 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | A | 316 | SER | 0 | 0.077 | 0.034 | 18.387 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | A | 316 | SER | 0 | -0.109 | 0.051 | 18.096 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 525 | A | 317 | ILE | 0 | -0.026 | -0.112 | 17.683 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 526 | A | 317 | ILE | 0 | -0.034 | 0.099 | 17.627 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 527 | A | 318 | ALA | 0 | 0.185 | -0.073 | 19.580 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 528 | A | 318 | ALA | 0 | -0.096 | 0.086 | 20.792 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 529 | A | 319 | VAL | 0 | 0.031 | -0.128 | 20.838 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 530 | A | 319 | VAL | 0 | -0.056 | 0.141 | 23.427 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 531 | A | 320 | GLY | 0 | 0.019 | -0.109 | 23.155 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 532 | A | 321 | PHE | 0 | 0.045 | -0.013 | 24.476 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 533 | A | 321 | PHE | 0 | -0.043 | 0.111 | 27.881 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 534 | A | 322 | PHE | 0 | 0.121 | -0.084 | 27.505 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 535 | A | 322 | PHE | 0 | -0.102 | 0.087 | 27.303 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 536 | A | 323 | CYS | 0 | 0.053 | -0.117 | 29.021 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 537 | A | 323 | CYS | 0 | -0.104 | 0.126 | 32.999 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 538 | A | 324 | LYS | 0 | 0.175 | -0.067 | 32.841 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 539 | A | 324 | LYS | 1 | 0.754 | 1.028 | 32.564 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 540 | A | 325 | THR | 0 | -0.017 | -0.102 | 34.113 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 541 | A | 325 | THR | 0 | -0.046 | 0.032 | 37.532 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 542 | A | 326 | GLU | 0 | 0.173 | -0.088 | 37.363 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 543 | A | 326 | GLU | -1 | -0.855 | -0.742 | 40.783 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 544 | A | 327 | ASP | 0 | 0.041 | -0.135 | 39.810 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 545 | A | 327 | ASP | -1 | -0.955 | -0.818 | 40.699 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 546 | A | 328 | ASP | 0 | 0.064 | -0.104 | 35.621 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 547 | A | 328 | ASP | -1 | -0.865 | -0.801 | 34.694 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 548 | A | 329 | PHE | 0 | 0.148 | -0.064 | 35.677 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 549 | A | 329 | PHE | 0 | -0.043 | 0.093 | 34.834 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 550 | A | 330 | ASN | 0 | 0.044 | -0.097 | 36.696 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 551 | A | 330 | ASN | 0 | -0.111 | 0.069 | 41.017 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 552 | A | 331 | ASP | 0 | 0.081 | -0.085 | 38.040 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 553 | A | 331 | ASP | -1 | -0.886 | -0.793 | 36.371 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 554 | A | 332 | TRP | 0 | 0.095 | -0.075 | 34.261 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 555 | A | 332 | TRP | 0 | -0.062 | 0.067 | 30.455 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 556 | A | 333 | CYS | 0 | 0.133 | -0.120 | 35.246 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 557 | A | 333 | CYS | 0 | -0.186 | 0.067 | 37.503 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 558 | A | 334 | GLN | 0 | 0.009 | -0.123 | 37.602 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 559 | A | 334 | GLN | 0 | -0.089 | 0.082 | 39.532 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 560 | A | 335 | GLN | 0 | 0.065 | -0.100 | 35.229 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 561 | A | 335 | GLN | 0 | -0.094 | 0.092 | 33.851 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 562 | A | 336 | VAL | 0 | 0.086 | -0.113 | 34.322 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 563 | A | 336 | VAL | 0 | -0.074 | 0.121 | 32.847 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 564 | A | 337 | LYS | 0 | 0.118 | -0.078 | 35.238 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 565 | A | 337 | LYS | 1 | 0.814 | 1.049 | 39.272 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 566 | A | 338 | LYS | 0 | 0.085 | -0.065 | 38.500 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 567 | A | 338 | LYS | 1 | 0.864 | 1.053 | 37.560 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 568 | A | 339 | LEU | 0 | 0.047 | -0.104 | 34.090 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 569 | A | 339 | LEU | 0 | -0.050 | 0.108 | 31.170 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 570 | A | 340 | SER | 0 | -0.023 | -0.085 | 35.418 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 571 | A | 340 | SER | 0 | -0.042 | 0.071 | 37.451 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 572 | A | 341 | LEU | 0 | 0.155 | -0.024 | 37.349 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 573 | A | 341 | LEU | 0 | -0.183 | 0.020 | 38.435 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 574 | A | 342 | LEU | 0 | -0.021 | -0.117 | 36.756 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 575 | A | 342 | LEU | 0 | -0.055 | 0.077 | 35.997 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 576 | A | 343 | GLY | 0 | -0.017 | -0.113 | 36.368 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 577 | A | 344 | GLY | 0 | 0.093 | 0.007 | 32.851 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 578 | A | 345 | ALA | 0 | 0.122 | 0.013 | 32.256 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 579 | A | 345 | ALA | 0 | -0.130 | 0.110 | 32.103 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 580 | A | 346 | LEU | 0 | -0.001 | -0.138 | 32.553 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 581 | A | 346 | LEU | 0 | -0.075 | 0.148 | 30.899 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 582 | A | 347 | PRO | 0 | 0.113 | -0.048 | 31.311 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 583 | A | 348 | MET | 0 | 0.103 | 0.038 | 28.349 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 584 | A | 348 | MET | 0 | -0.088 | 0.080 | 24.958 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 585 | A | 349 | PHE | 0 | 0.101 | -0.058 | 29.857 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 586 | A | 349 | PHE | 0 | -0.120 | 0.036 | 28.171 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 587 | A | 350 | GLU | 0 | 0.049 | -0.105 | 31.887 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 588 | A | 350 | GLU | -1 | -0.958 | -0.829 | 34.388 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 589 | A | 351 | LEU | 0 | 0.168 | -0.088 | 35.493 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 590 | A | 351 | LEU | 0 | -0.169 | 0.072 | 36.090 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 591 | A | 352 | VAL | 0 | -0.014 | -0.150 | 37.447 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 592 | A | 352 | VAL | 0 | -0.015 | 0.153 | 39.096 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 593 | A | 353 | GLU | 0 | 0.130 | -0.086 | 40.570 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 594 | A | 353 | GLU | -1 | -0.886 | -0.775 | 44.103 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 595 | A | 354 | GLN | 0 | 0.065 | -0.115 | 42.877 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 596 | A | 354 | GLN | 0 | -0.092 | 0.085 | 45.118 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 597 | A | 355 | GLN | 0 | 0.130 | -0.119 | 41.572 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 598 | A | 355 | GLN | 0 | -0.035 | 0.133 | 38.814 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 599 | A | 356 | PRO | 0 | -0.034 | -0.108 | 43.041 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 600 | A | 357 | SER | 0 | 0.044 | 0.035 | 42.771 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 601 | A | 357 | SER | 0 | -0.059 | 0.069 | 41.890 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 602 | A | 358 | HIS | 0 | 0.021 | -0.117 | 43.752 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 603 | A | 358 | HIS | 0 | -0.108 | 0.087 | 47.297 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 604 | A | 359 | LEU | 0 | 0.117 | -0.101 | 42.746 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 605 | A | 359 | LEU | 0 | -0.053 | 0.107 | 42.486 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 606 | A | 360 | ALA | 0 | 0.090 | -0.066 | 39.779 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 607 | A | 360 | ALA | 0 | -0.081 | 0.064 | 39.055 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 608 | A | 361 | CYS | 0 | 0.066 | -0.087 | 35.548 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 609 | A | 361 | CYS | 0 | -0.127 | 0.093 | 34.470 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 610 | A | 362 | PRO | 0 | -0.094 | -0.161 | 31.331 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 611 | A | 363 | ASP | 0 | 0.080 | -0.028 | 30.576 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 612 | A | 363 | ASP | -1 | -0.987 | -0.824 | 29.699 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 613 | A | 364 | VAL | 0 | 0.040 | -0.162 | 31.005 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 614 | A | 364 | VAL | 0 | 0.003 | 0.176 | 32.818 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 615 | A | 365 | LEU | 0 | 0.056 | -0.075 | 27.575 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 616 | A | 365 | LEU | 0 | -0.076 | 0.078 | 25.084 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 617 | A | 366 | ASN | 0 | 0.060 | -0.092 | 29.113 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 618 | A | 366 | ASN | 0 | -0.130 | 0.061 | 31.559 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 619 | A | 367 | LEU | 0 | 0.128 | -0.056 | 28.358 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 620 | A | 367 | LEU | 0 | -0.082 | 0.096 | 25.969 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 621 | A | 368 | SER | 0 | -0.070 | -0.105 | 29.764 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 622 | A | 368 | SER | 0 | -0.018 | 0.077 | 29.863 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 623 | A | 369 | LEU | 0 | 0.115 | -0.083 | 30.085 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 624 | A | 369 | LEU | 0 | -0.121 | 0.078 | 29.786 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 625 | A | 370 | ASP | 0 | 0.133 | -0.085 | 31.040 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 626 | A | 370 | ASP | -1 | -0.933 | -0.835 | 30.733 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 627 | A | 371 | SER | 0 | 0.017 | -0.093 | 32.629 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 628 | A | 371 | SER | 0 | -0.080 | 0.051 | 35.381 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 629 | A | 372 | SER | 0 | 0.008 | -0.043 | 32.129 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 630 | A | 372 | SER | 0 | -0.087 | 0.025 | 31.464 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 631 | A | 373 | ASP | 0 | -0.071 | -0.164 | 29.028 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 632 | A | 373 | ASP | -1 | -0.809 | -0.892 | 27.112 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |