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: KKR63
Calculation Name: 3K66-A-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3K66
Chain ID: A
UniProt ID: Q10651
Base Structure: X-ray
Registration Date: 2025-07-11
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Structure Preparation |
| Water | No |
| Procedure | Auto-FMO protocol ver. 2.20220422 |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 424 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2443234.119052 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2351824.307896 |
| FMO2-HF: Total energy | -91409.811156 |
| FMO2-MP2: Total energy | -91674.985128 |
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:234:SER)
Summations of interaction energy for
fragment #1(A:234:SER)
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| 2.172 | 4.257 | -0.008 | -1.227 | -0.85 | 0.005 |
Interaction energy analysis for fragmet #1(A:234:SER)
| 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 | 235 | GLN | 0 | -0.043 | 0.125 | 4.076 | -0.317 | 0.039 | 0.002 | -0.150 | -0.208 | 0.000 |
| 5 | A | 236 | ASP | 0 | 0.120 | -0.084 | 3.911 | -2.133 | -0.404 | -0.010 | -1.077 | -0.642 | 0.005 |
| 6 | A | 236 | ASP | -1 | -0.832 | -0.741 | 8.230 | -1.679 | -1.679 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 237 | PRO | 0 | -0.023 | -0.112 | 6.771 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 238 | TYR | 0 | 0.100 | 0.032 | 8.422 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 238 | TYR | 0 | -0.054 | 0.060 | 11.349 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 239 | PHE | 0 | 0.071 | -0.093 | 10.100 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 239 | PHE | 0 | -0.080 | 0.086 | 8.509 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 240 | LYS | 0 | 0.075 | -0.065 | 9.834 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 240 | LYS | 1 | 0.753 | 0.980 | 5.469 | 3.033 | 3.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 241 | ILE | 0 | 0.106 | -0.077 | 11.123 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 241 | ILE | 0 | -0.109 | 0.089 | 12.721 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 242 | ALA | 0 | 0.050 | -0.091 | 14.022 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 242 | ALA | 0 | -0.053 | 0.117 | 15.828 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 243 | ASN | 0 | 0.128 | -0.043 | 17.067 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 243 | ASN | 0 | -0.107 | 0.052 | 19.311 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 244 | TRP | 0 | 0.033 | -0.107 | 19.085 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 244 | TRP | 0 | -0.012 | 0.104 | 16.556 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 245 | THR | 0 | 0.095 | -0.080 | 20.488 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 245 | THR | 0 | -0.030 | 0.078 | 23.483 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 246 | ASN | 0 | 0.058 | -0.064 | 21.606 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 246 | ASN | 0 | -0.086 | 0.074 | 20.768 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 247 | GLU | 0 | 0.142 | -0.104 | 19.340 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 247 | GLU | -1 | -0.783 | -0.688 | 18.129 | -0.563 | -0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 248 | HIS | 0 | 0.078 | -0.083 | 19.940 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 248 | HIS | 0 | -0.076 | 0.078 | 24.001 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 249 | ASP | 0 | 0.094 | -0.079 | 21.165 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 249 | ASP | -1 | -0.905 | -0.820 | 20.905 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 250 | ASP | 0 | 0.019 | -0.153 | 17.018 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 250 | ASP | -1 | -0.923 | -0.820 | 16.136 | -0.573 | -0.573 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 251 | PHE | 0 | 0.120 | -0.097 | 16.132 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 251 | PHE | 0 | -0.094 | 0.105 | 17.471 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 252 | LYS | 0 | 0.143 | -0.047 | 17.467 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 252 | LYS | 1 | 0.781 | 1.020 | 20.877 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 253 | LYS | 0 | 0.055 | -0.107 | 16.693 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 253 | LYS | 1 | 0.755 | 1.000 | 15.677 | 0.539 | 0.539 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 254 | ALA | 0 | 0.084 | -0.106 | 13.622 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 254 | ALA | 0 | -0.048 | 0.115 | 13.191 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 255 | GLU | 0 | 0.079 | -0.127 | 14.257 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 255 | GLU | -1 | -0.921 | -0.776 | 18.287 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 256 | MET | 0 | 0.070 | -0.104 | 16.794 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 256 | MET | 0 | -0.089 | 0.095 | 17.844 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 257 | ARG | 0 | 0.108 | -0.064 | 13.110 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 257 | ARG | 1 | 0.700 | 0.942 | 10.058 | 1.220 | 1.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 258 | MET | 0 | 0.065 | -0.128 | 12.623 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 258 | MET | 0 | -0.097 | 0.122 | 13.225 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 259 | ASP | 0 | 0.066 | -0.100 | 13.591 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 259 | ASP | -1 | -0.898 | -0.794 | 18.280 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 260 | GLU | 0 | 0.099 | -0.120 | 16.408 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 260 | GLU | -1 | -0.936 | -0.795 | 15.510 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 261 | LYS | 0 | 0.093 | -0.096 | 12.188 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 261 | LYS | 1 | 0.852 | 1.069 | 7.393 | 1.376 | 1.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 262 | HIS | 0 | 0.056 | -0.098 | 13.521 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 262 | HIS | 0 | -0.055 | 0.111 | 15.919 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 263 | ARG | 0 | 0.091 | -0.080 | 15.960 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 263 | ARG | 1 | 0.811 | 1.029 | 18.551 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 264 | LYS | 0 | 0.139 | -0.066 | 15.528 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 264 | LYS | 1 | 0.728 | 0.971 | 14.559 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 265 | LYS | 0 | 0.043 | -0.111 | 16.294 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 265 | LYS | 1 | 0.727 | 0.973 | 11.661 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 266 | VAL | 0 | 0.081 | -0.086 | 17.045 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 266 | VAL | 0 | -0.080 | 0.100 | 19.473 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 267 | ASP | 0 | 0.098 | -0.105 | 20.506 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 267 | ASP | -1 | -0.978 | -0.848 | 20.449 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 268 | LYS | 0 | 0.110 | -0.077 | 19.462 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 268 | LYS | 1 | 0.776 | 1.017 | 18.416 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 269 | VAL | 0 | 0.058 | -0.119 | 20.902 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 269 | VAL | 0 | -0.088 | 0.101 | 19.931 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 270 | MET | 0 | 0.090 | -0.109 | 22.479 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 270 | MET | 0 | -0.086 | 0.107 | 24.498 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 271 | LYS | 0 | 0.124 | -0.066 | 24.505 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 271 | LYS | 1 | 0.752 | 0.991 | 23.968 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 272 | GLU | 0 | 0.043 | -0.142 | 24.528 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 272 | GLU | -1 | -0.863 | -0.763 | 21.772 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 273 | TRP | 0 | 0.075 | -0.082 | 25.929 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 273 | TRP | 0 | -0.044 | 0.109 | 27.758 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 274 | GLY | 0 | 0.013 | -0.089 | 28.604 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 275 | ASP | 0 | 0.152 | 0.023 | 29.325 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 275 | ASP | -1 | -0.950 | -0.789 | 28.391 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 276 | LEU | 0 | 0.054 | -0.113 | 30.144 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 276 | LEU | 0 | -0.098 | 0.094 | 27.733 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 277 | GLU | 0 | 0.120 | -0.095 | 31.691 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 277 | GLU | -1 | -0.866 | -0.775 | 33.513 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 278 | THR | 0 | 0.009 | -0.097 | 33.850 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 278 | THR | 0 | -0.038 | 0.063 | 33.777 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 279 | ARG | 0 | 0.069 | -0.096 | 34.424 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 279 | ARG | 1 | 0.702 | 0.979 | 34.058 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 280 | TYR | 0 | 0.139 | -0.081 | 35.835 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 280 | TYR | 0 | -0.198 | 0.018 | 36.529 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 281 | ASN | 0 | 0.053 | -0.095 | 37.717 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 281 | ASN | 0 | -0.138 | 0.034 | 37.761 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 282 | GLU | 0 | 0.157 | -0.078 | 39.314 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 282 | GLU | -1 | -0.885 | -0.763 | 38.956 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 283 | GLN | 0 | 0.028 | -0.117 | 40.097 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 283 | GLN | 0 | -0.066 | 0.121 | 39.556 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 284 | LYS | 0 | 0.075 | -0.102 | 41.585 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 284 | LYS | 1 | 0.820 | 1.039 | 41.678 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 285 | ALA | 0 | 0.135 | -0.093 | 43.731 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 285 | ALA | 0 | -0.067 | 0.116 | 47.376 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 286 | LYS | 0 | 0.011 | -0.086 | 45.178 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 286 | LYS | 1 | 0.755 | 0.988 | 41.592 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 287 | ASP | 0 | 0.092 | -0.104 | 44.029 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 287 | ASP | -1 | -0.958 | -0.824 | 42.581 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 288 | PRO | 0 | 0.067 | -0.062 | 43.333 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 289 | LYS | 0 | 0.059 | 0.009 | 43.822 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 289 | LYS | 1 | 0.876 | 1.069 | 45.304 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 290 | GLY | 0 | -0.004 | -0.121 | 41.093 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 291 | ALA | 0 | 0.115 | -0.005 | 39.375 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 291 | ALA | 0 | -0.067 | 0.119 | 40.675 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 292 | GLU | 0 | 0.074 | -0.117 | 38.770 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 292 | GLU | -1 | -0.871 | -0.760 | 41.081 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 293 | LYS | 0 | 0.054 | -0.082 | 38.953 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 293 | LYS | 1 | 0.894 | 1.063 | 38.585 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 294 | PHE | 0 | 0.142 | -0.073 | 35.322 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 294 | PHE | 0 | -0.133 | 0.086 | 32.658 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 295 | LYS | 0 | 0.102 | -0.100 | 34.287 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 295 | LYS | 1 | 0.822 | 1.042 | 35.779 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 296 | SER | 0 | -0.020 | -0.119 | 34.520 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 296 | SER | 0 | -0.066 | 0.071 | 37.078 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 297 | GLN | 0 | 0.082 | -0.084 | 33.073 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 297 | GLN | 0 | -0.112 | 0.071 | 32.520 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 298 | MET | 0 | 0.076 | -0.122 | 30.120 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 298 | MET | 0 | -0.109 | 0.117 | 29.363 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 299 | ASN | 0 | 0.097 | -0.073 | 29.659 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 299 | ASN | 0 | -0.104 | 0.077 | 33.088 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 300 | ALA | 0 | 0.202 | -0.056 | 29.956 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 300 | ALA | 0 | -0.094 | 0.102 | 30.948 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 301 | ARG | 0 | 0.025 | -0.124 | 26.719 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 301 | ARG | 1 | 0.777 | 0.996 | 23.061 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 302 | PHE | 0 | 0.079 | -0.065 | 25.557 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 302 | PHE | 0 | -0.062 | 0.099 | 26.076 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 303 | GLN | 0 | 0.109 | -0.088 | 25.727 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 303 | GLN | 0 | -0.078 | 0.085 | 29.152 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 304 | LYS | 0 | 0.117 | -0.065 | 25.307 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 304 | LYS | 1 | 0.862 | 1.057 | 24.632 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 305 | THR | 0 | 0.004 | -0.092 | 21.651 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 305 | THR | 0 | -0.092 | 0.033 | 20.563 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 306 | VAL | 0 | 0.092 | -0.076 | 21.241 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 306 | VAL | 0 | -0.093 | 0.100 | 24.704 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 307 | SER | 0 | 0.067 | -0.097 | 22.352 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 307 | SER | 0 | -0.004 | 0.108 | 24.505 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 308 | SER | 0 | 0.080 | -0.044 | 19.861 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 308 | SER | 0 | -0.036 | 0.070 | 18.522 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 309 | LEU | 0 | 0.040 | -0.126 | 17.640 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 309 | LEU | 0 | -0.085 | 0.092 | 16.783 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 310 | GLU | 0 | 0.074 | -0.097 | 18.493 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 310 | GLU | -1 | -0.953 | -0.806 | 22.689 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 311 | GLU | 0 | 0.022 | -0.157 | 19.802 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 311 | GLU | -1 | -0.991 | -0.826 | 19.407 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 312 | GLU | 0 | 0.095 | -0.094 | 15.364 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 312 | GLU | -1 | -0.885 | -0.783 | 12.495 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 313 | HIS | 0 | 0.116 | -0.084 | 15.488 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 313 | HIS | 0 | -0.090 | 0.072 | 17.729 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 314 | LYS | 0 | 0.101 | -0.075 | 17.158 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 314 | LYS | 1 | 0.727 | 0.998 | 20.385 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 315 | ARG | 0 | 0.119 | -0.087 | 16.441 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 315 | ARG | 1 | 0.698 | 0.948 | 11.849 | 0.617 | 0.617 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 316 | MET | 0 | 0.009 | -0.125 | 13.776 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 316 | MET | 0 | -0.113 | 0.064 | 10.034 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 317 | ARG | 0 | 0.116 | -0.063 | 14.569 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 317 | ARG | 1 | 0.693 | 0.959 | 18.616 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 318 | LYS | 0 | 0.113 | -0.088 | 17.717 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 318 | LYS | 1 | 0.732 | 0.986 | 19.731 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 319 | GLU | 0 | 0.101 | -0.085 | 14.703 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 319 | GLU | -1 | -0.921 | -0.789 | 11.824 | -0.905 | -0.905 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 320 | ILE | 0 | 0.056 | -0.109 | 15.041 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 320 | ILE | 0 | -0.104 | 0.100 | 13.328 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 321 | GLU | 0 | 0.061 | -0.144 | 15.656 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 321 | GLU | -1 | -0.924 | -0.807 | 19.669 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 322 | ALA | 0 | 0.087 | -0.096 | 18.939 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 322 | ALA | 0 | -0.074 | 0.109 | 18.467 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 323 | VAL | 0 | 0.067 | -0.097 | 16.155 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 323 | VAL | 0 | -0.078 | 0.092 | 14.385 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 324 | HIS | 0 | 0.117 | -0.056 | 17.682 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 324 | HIS | 1 | 0.733 | 0.980 | 18.708 | 0.426 | 0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 325 | GLU | 0 | 0.066 | -0.092 | 19.566 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 325 | GLU | -1 | -0.944 | -0.833 | 22.934 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 326 | GLU | 0 | 0.115 | -0.097 | 21.254 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 326 | GLU | -1 | -1.000 | -0.863 | 19.507 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 327 | ARG | 0 | 0.113 | -0.086 | 20.462 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 327 | ARG | 1 | 0.724 | 1.000 | 13.755 | 0.681 | 0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 328 | VAL | 0 | 0.074 | -0.081 | 21.701 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 328 | VAL | 0 | -0.132 | 0.080 | 22.820 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 329 | GLN | 0 | 0.058 | -0.119 | 24.519 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 329 | GLN | 0 | -0.065 | 0.123 | 26.263 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 330 | ALA | 0 | 0.118 | -0.084 | 24.550 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 330 | ALA | 0 | -0.045 | 0.124 | 23.826 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 331 | MET | 0 | 0.100 | -0.113 | 25.118 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 331 | MET | 0 | -0.101 | 0.110 | 23.695 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 332 | LEU | 0 | 0.013 | -0.113 | 26.582 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 332 | LEU | 0 | -0.110 | 0.084 | 28.525 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 333 | ASN | 0 | 0.094 | -0.066 | 29.373 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 333 | ASN | 0 | -0.129 | 0.039 | 29.563 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 334 | GLU | 0 | 0.113 | -0.117 | 29.072 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 334 | GLU | -1 | -0.986 | -0.830 | 27.530 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 335 | LYS | 0 | 0.111 | -0.071 | 30.396 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 335 | LYS | 1 | 0.751 | 1.006 | 31.162 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 336 | LYS | 0 | 0.072 | -0.124 | 32.440 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 336 | LYS | 1 | 0.673 | 0.973 | 33.204 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 337 | ARG | 0 | 0.121 | -0.045 | 33.867 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 337 | ARG | 1 | 0.766 | 1.011 | 31.986 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 338 | ASP | 0 | 0.074 | -0.097 | 34.174 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 338 | ASP | -1 | -0.881 | -0.781 | 32.951 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 339 | ALA | 0 | 0.111 | -0.097 | 35.631 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 339 | ALA | 0 | -0.064 | 0.103 | 36.980 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 340 | THR | 0 | 0.016 | -0.110 | 38.000 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 340 | THR | 0 | -0.087 | 0.040 | 38.338 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 341 | HIS | 0 | 0.058 | -0.080 | 38.689 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 341 | HIS | 0 | -0.103 | 0.084 | 38.407 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 342 | ASP | 0 | 0.093 | -0.123 | 39.653 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 342 | ASP | -1 | -0.974 | -0.825 | 38.899 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 343 | TYR | 0 | 0.090 | -0.088 | 41.484 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 343 | TYR | 0 | -0.114 | 0.059 | 42.829 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 344 | ARG | 0 | 0.079 | -0.095 | 43.501 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 344 | ARG | 1 | 0.834 | 1.019 | 43.636 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 345 | GLN | 0 | 0.088 | -0.100 | 44.105 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 345 | GLN | 0 | -0.078 | 0.123 | 41.414 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 346 | ALA | 0 | 0.082 | -0.115 | 45.417 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 346 | ALA | 0 | -0.067 | 0.118 | 45.813 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 347 | LEU | 0 | 0.091 | -0.117 | 47.271 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 347 | LEU | 0 | -0.082 | 0.109 | 48.003 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 348 | ALA | 0 | 0.155 | -0.086 | 48.777 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 348 | ALA | 0 | -0.068 | 0.118 | 48.490 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 349 | THR | 0 | -0.016 | -0.111 | 49.447 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 349 | THR | 0 | -0.124 | 0.034 | 48.341 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 350 | HIS | 0 | 0.092 | -0.062 | 50.993 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 350 | HIS | 0 | -0.095 | 0.043 | 52.234 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 351 | VAL | 0 | -0.033 | -0.135 | 53.451 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 351 | VAL | 0 | -0.044 | 0.101 | 53.424 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 352 | ASN | 0 | 0.073 | -0.050 | 54.816 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 352 | ASN | 0 | -0.180 | 0.027 | 53.497 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 353 | LYS | 0 | 0.085 | -0.083 | 55.448 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 353 | LYS | 1 | 0.866 | 1.076 | 52.016 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 354 | PRO | 0 | 0.040 | -0.104 | 54.864 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 355 | ASN | 0 | 0.128 | 0.056 | 51.559 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 355 | ASN | 0 | -0.114 | 0.101 | 48.261 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 356 | LYS | 0 | 0.092 | -0.052 | 51.102 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 356 | LYS | 1 | 0.778 | 0.992 | 53.713 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 357 | HIS | 0 | 0.142 | -0.075 | 50.431 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 357 | HIS | 0 | -0.062 | 0.079 | 46.951 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 358 | SER | 0 | 0.038 | -0.085 | 46.740 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 358 | SER | 0 | 0.009 | 0.109 | 45.767 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 359 | VAL | 0 | 0.099 | -0.091 | 46.079 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 359 | VAL | 0 | -0.038 | 0.130 | 48.783 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 360 | LEU | 0 | 0.168 | -0.063 | 46.793 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 360 | LEU | 0 | -0.135 | 0.085 | 48.308 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 361 | GLN | 0 | 0.051 | -0.129 | 44.961 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 361 | GLN | 0 | -0.053 | 0.116 | 42.848 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 362 | SER | 0 | -0.008 | -0.122 | 42.066 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 362 | SER | 0 | -0.008 | 0.088 | 42.715 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 363 | LEU | 0 | 0.162 | -0.066 | 41.972 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 363 | LEU | 0 | -0.117 | 0.114 | 44.903 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 364 | LYS | 0 | 0.054 | -0.110 | 43.075 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 364 | LYS | 1 | 0.811 | 1.047 | 43.555 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 365 | ALA | 0 | 0.100 | -0.094 | 39.508 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 365 | ALA | 0 | -0.076 | 0.106 | 38.623 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 366 | TYR | 0 | 0.115 | -0.089 | 38.116 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 366 | TYR | 0 | -0.117 | 0.079 | 38.896 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 367 | ILE | 0 | 0.075 | -0.089 | 38.669 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 367 | ILE | 0 | -0.075 | 0.104 | 41.834 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 368 | ARG | 0 | 0.093 | -0.085 | 38.288 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 368 | ARG | 1 | 0.778 | 1.016 | 37.199 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 369 | ALA | 0 | 0.013 | -0.135 | 34.666 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 369 | ALA | 0 | -0.053 | 0.108 | 34.434 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 370 | GLU | 0 | 0.058 | -0.114 | 34.695 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 370 | GLU | -1 | -0.732 | -0.689 | 37.243 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 371 | GLU | 0 | 0.107 | -0.098 | 36.643 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 371 | GLU | -1 | -0.785 | -0.695 | 38.607 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 372 | LYS | 0 | 0.123 | -0.084 | 33.692 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 372 | LYS | 1 | 0.824 | 1.049 | 28.899 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 373 | ASP | 0 | 0.056 | -0.123 | 32.187 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 373 | ASP | -1 | -0.863 | -0.775 | 31.834 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 374 | ARG | 0 | 0.084 | -0.077 | 33.239 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 374 | ARG | 1 | 0.741 | 1.007 | 37.582 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 375 | MET | 0 | 0.146 | -0.081 | 34.768 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 375 | MET | 0 | -0.124 | 0.095 | 31.050 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 376 | HIS | 0 | -0.006 | -0.128 | 30.170 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 376 | HIS | 0 | -0.049 | 0.110 | 27.205 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 377 | THR | 0 | 0.065 | -0.083 | 30.805 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 377 | THR | 0 | -0.090 | 0.065 | 32.936 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 378 | LEU | 0 | 0.097 | -0.101 | 32.528 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 378 | LEU | 0 | -0.053 | 0.125 | 35.698 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 379 | ASN | 0 | 0.133 | -0.053 | 31.782 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 379 | ASN | 0 | -0.110 | 0.059 | 31.074 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 380 | ARG | 0 | 0.117 | -0.094 | 28.941 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 380 | ARG | 1 | 0.790 | 1.034 | 24.267 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 381 | TYR | 0 | 0.076 | -0.088 | 29.796 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 381 | TYR | 0 | -0.043 | 0.095 | 33.807 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 382 | ARG | 0 | 0.080 | -0.103 | 32.751 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 382 | ARG | 1 | 0.749 | 1.015 | 33.536 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 383 | HIS | 0 | 0.101 | -0.086 | 29.088 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 383 | HIS | 0 | -0.103 | 0.085 | 27.709 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 384 | LEU | 0 | 0.117 | -0.085 | 29.524 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 384 | LEU | 0 | -0.102 | 0.091 | 27.261 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 385 | LEU | 0 | 0.039 | -0.113 | 30.378 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 385 | LEU | 0 | -0.077 | 0.093 | 34.655 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 386 | LYS | 0 | -0.018 | -0.128 | 32.037 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 386 | LYS | 1 | 0.775 | 1.006 | 32.110 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 387 | ALA | 0 | 0.145 | -0.062 | 27.914 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 387 | ALA | 0 | -0.096 | 0.086 | 27.052 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 388 | ASP | 0 | 0.054 | -0.113 | 29.113 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 388 | ASP | -1 | -0.930 | -0.801 | 26.919 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 389 | SER | 0 | 0.114 | -0.073 | 30.277 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 389 | SER | 0 | 0.024 | 0.091 | 35.030 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 390 | LYS | 0 | -0.047 | -0.109 | 32.792 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 390 | LYS | 1 | 0.857 | 1.030 | 29.665 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 391 | GLU | 0 | 0.107 | -0.097 | 29.613 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 391 | GLU | -1 | -0.901 | -0.799 | 26.754 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 392 | ALA | 0 | 0.122 | -0.108 | 31.129 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 392 | ALA | 0 | -0.076 | 0.118 | 33.088 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 393 | ALA | 0 | 0.055 | -0.128 | 33.330 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 393 | ALA | 0 | -0.073 | 0.122 | 36.317 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 394 | ALA | 0 | 0.084 | -0.105 | 33.137 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 394 | ALA | 0 | -0.074 | 0.106 | 32.268 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 395 | TYR | 0 | 0.020 | -0.094 | 32.200 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 395 | TYR | 0 | -0.112 | 0.081 | 31.012 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 396 | LYS | 0 | 0.092 | -0.091 | 33.338 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 396 | LYS | 1 | 0.873 | 1.076 | 37.261 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 397 | PRO | 0 | 0.019 | -0.107 | 36.411 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 398 | THR | 0 | 0.047 | 0.028 | 34.136 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 398 | THR | 0 | -0.020 | 0.067 | 32.301 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 399 | VAL | 0 | 0.094 | -0.082 | 35.525 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 399 | VAL | 0 | -0.089 | 0.104 | 34.275 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 400 | ILE | 0 | 0.123 | -0.070 | 36.207 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 400 | ILE | 0 | -0.099 | 0.086 | 40.055 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 401 | HIS | 0 | 0.096 | -0.095 | 38.497 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 401 | HIS | 0 | -0.093 | 0.089 | 37.467 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 402 | ARG | 0 | 0.065 | -0.110 | 35.833 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 402 | ARG | 1 | 0.798 | 1.008 | 28.959 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 403 | LEU | 0 | 0.071 | -0.089 | 37.180 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 403 | LEU | 0 | -0.074 | 0.100 | 38.287 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 404 | ARG | 0 | 0.120 | -0.063 | 39.772 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 404 | ARG | 1 | 0.867 | 1.063 | 42.312 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 405 | TYR | 0 | 0.106 | -0.078 | 40.139 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 405 | TYR | 0 | -0.131 | 0.070 | 39.335 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 406 | ILE | 0 | 0.076 | -0.098 | 39.243 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 406 | ILE | 0 | -0.098 | 0.093 | 35.822 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 407 | ASP | 0 | 0.155 | -0.087 | 40.084 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 407 | ASP | -1 | -0.860 | -0.754 | 42.807 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 408 | LEU | 0 | 0.041 | -0.112 | 43.695 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 408 | LEU | 0 | -0.078 | 0.105 | 43.861 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 409 | ARG | 0 | 0.069 | -0.094 | 41.585 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 409 | ARG | 1 | 0.777 | 0.993 | 37.177 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 410 | ILE | 0 | 0.086 | -0.070 | 43.031 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 410 | ILE | 0 | -0.081 | 0.116 | 40.774 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 411 | ASN | 0 | 0.092 | -0.087 | 44.091 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 411 | ASN | 0 | -0.154 | 0.044 | 46.952 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 412 | GLY | 0 | 0.020 | -0.109 | 46.619 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 413 | THR | 0 | 0.021 | -0.012 | 44.812 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 413 | THR | 0 | -0.048 | 0.075 | 43.547 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 414 | LEU | 0 | 0.079 | -0.096 | 46.181 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 414 | LEU | 0 | -0.096 | 0.092 | 47.244 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 415 | ALA | 0 | 0.121 | -0.095 | 49.036 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 415 | ALA | 0 | -0.097 | 0.101 | 50.646 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 416 | MET | 0 | 0.053 | -0.097 | 49.507 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 416 | MET | 0 | -0.069 | 0.108 | 45.228 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 417 | LEU | 0 | 0.038 | -0.078 | 50.854 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 417 | LEU | 0 | -0.098 | 0.069 | 49.520 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 418 | ARG | 0 | 0.075 | -0.075 | 52.945 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 418 | ARG | 1 | 0.878 | 1.061 | 54.648 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 419 | ASP | 0 | 0.119 | -0.095 | 55.256 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 419 | ASP | -1 | -1.019 | -0.845 | 54.645 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 420 | PHE | 0 | -0.008 | -0.092 | 55.823 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 420 | PHE | 0 | -0.099 | 0.076 | 52.499 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 421 | PRO | 0 | 0.105 | -0.072 | 57.103 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 422 | ASP | 0 | 0.013 | -0.030 | 59.890 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 422 | ASP | -1 | -0.836 | -0.790 | 58.467 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 423 | LEU | 0 | 0.045 | -0.104 | 55.739 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 423 | LEU | 0 | -0.106 | 0.090 | 52.408 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 424 | GLU | 0 | 0.106 | -0.146 | 55.104 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 424 | GLU | -1 | -0.881 | -0.771 | 54.886 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 425 | LYS | 0 | 0.070 | -0.109 | 56.162 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 425 | LYS | 1 | 0.851 | 1.077 | 60.082 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 426 | TYR | 0 | -0.020 | -0.121 | 57.082 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 426 | TYR | 0 | -0.072 | 0.093 | 57.156 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 427 | VAL | 0 | 0.122 | -0.087 | 52.624 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 427 | VAL | 0 | -0.079 | 0.106 | 50.633 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 428 | ARG | 0 | 0.092 | -0.097 | 51.902 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 428 | ARG | 1 | 0.825 | 1.041 | 52.104 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 429 | PRO | 0 | 0.020 | -0.090 | 52.168 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 430 | ILE | 0 | 0.116 | 0.044 | 52.133 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 430 | ILE | 0 | -0.066 | 0.087 | 50.295 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 431 | ALA | 0 | 0.076 | -0.105 | 48.218 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 431 | ALA | 0 | -0.068 | 0.095 | 47.886 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 432 | VAL | 0 | 0.063 | -0.094 | 47.771 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 432 | VAL | 0 | -0.092 | 0.086 | 50.464 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 433 | THR | 0 | 0.016 | -0.093 | 49.201 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 433 | THR | 0 | -0.045 | 0.066 | 51.048 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 434 | TYR | 0 | 0.153 | -0.028 | 46.898 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 434 | TYR | 0 | -0.086 | 0.062 | 41.376 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 435 | TRP | 0 | 0.053 | -0.096 | 44.486 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 435 | TRP | 0 | -0.150 | 0.043 | 42.548 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 436 | LYS | 0 | 0.093 | -0.076 | 44.838 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 436 | LYS | 1 | 0.686 | 0.964 | 48.139 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 437 | ASP | 0 | 0.066 | -0.106 | 46.650 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 437 | ASP | -1 | -0.923 | -0.812 | 47.061 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 438 | TYR | 0 | 0.162 | -0.046 | 42.418 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 438 | TYR | 0 | -0.117 | 0.044 | 37.104 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 439 | ARG | 0 | 0.046 | -0.089 | 41.264 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 439 | ARG | 1 | 0.648 | 0.884 | 41.715 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 440 | ASP | 0 | 0.061 | -0.133 | 42.032 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 440 | ASP | -1 | -0.898 | -0.813 | 45.573 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 441 | GLU | 0 | 0.060 | -0.104 | 41.723 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 441 | GLU | -1 | -0.999 | -0.875 | 40.903 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 442 | VAL | 0 | 0.021 | -0.086 | 37.891 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 442 | VAL | 0 | -0.116 | 0.081 | 35.850 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 443 | SER | 0 | 0.026 | -0.090 | 37.157 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 443 | SER | 0 | -0.075 | 0.044 | 37.402 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 444 | PRO | 0 | 0.033 | -0.077 | 39.159 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 445 | ASP | 0 | 0.124 | 0.037 | 42.659 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 445 | ASP | -1 | -0.987 | -0.863 | 45.275 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 446 | ILE | 0 | -0.008 | -0.114 | 42.138 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 446 | ILE | 0 | -0.117 | 0.052 | 40.395 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 447 | SER | 0 | 0.071 | -0.055 | 43.745 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 447 | SER | 0 | -0.020 | 0.071 | 47.142 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 448 | VAL | 0 | 0.041 | -0.096 | 42.714 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 448 | VAL | 0 | -0.101 | 0.082 | 41.408 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 449 | GLU | 0 | 0.084 | -0.090 | 41.996 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 449 | GLU | -1 | -0.822 | -0.758 | 38.514 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 450 | ASP | 0 | -0.154 | -0.163 | 41.693 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 450 | ASP | -1 | -0.822 | -0.903 | 42.148 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |