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: J2J19
Calculation Name: 3T5X-A-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3T5X
Chain ID: A
UniProt ID: Q5JVF3
Base Structure: X-ray
Registration Date: 2025-07-10
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | 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 | 379 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2255780.611663 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2175706.605656 |
| FMO2-HF: Total energy | -80074.006007 |
| FMO2-MP2: Total energy | -80304.390969 |
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:205:SER)
Summations of interaction energy for
fragment #1(A:205: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. |
| 2.006 | 1.663 | 0.786 | 2.604 | -3.046 | -0.001 |
Interaction energy analysis for fragmet #1(A:205: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 | 206 | THR | 0 | 0.004 | 0.086 | 4.555 | 0.395 | 0.682 | -0.001 | -0.124 | -0.162 | 0.000 |
| 5 | A | 207 | ALA | 0 | 0.134 | -0.071 | 3.122 | 0.739 | 1.397 | -0.010 | -0.026 | -0.621 | 0.002 |
| 6 | A | 207 | ALA | 0 | -0.050 | 0.118 | 3.711 | 0.049 | 0.120 | 0.012 | -0.008 | -0.075 | 0.000 |
| 7 | A | 208 | GLN | 0 | 0.051 | -0.118 | 2.967 | 2.553 | 2.146 | 0.002 | 0.662 | -0.257 | 0.000 |
| 8 | A | 208 | GLN | 0 | -0.021 | 0.130 | 2.546 | -0.752 | -2.315 | 0.783 | 2.313 | -1.532 | -0.004 |
| 9 | A | 209 | ARG | 0 | 0.102 | -0.073 | 4.071 | 0.852 | 1.066 | -0.002 | -0.042 | -0.171 | 0.000 |
| 10 | A | 209 | ARG | 1 | 0.908 | 1.086 | 3.789 | -5.554 | -5.157 | 0.002 | -0.171 | -0.228 | 0.001 |
| 11 | A | 210 | VAL | 0 | 0.064 | -0.105 | 5.772 | 0.495 | 0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 210 | VAL | 0 | -0.083 | 0.121 | 7.557 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 211 | THR | 0 | 0.042 | -0.110 | 7.514 | 0.416 | 0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 211 | THR | 0 | -0.063 | 0.067 | 7.383 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 212 | TYR | 0 | 0.091 | -0.079 | 7.948 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 212 | TYR | 0 | -0.066 | 0.098 | 7.912 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 213 | LYS | 0 | 0.079 | -0.111 | 9.547 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 213 | LYS | 1 | 0.810 | 1.079 | 10.095 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 214 | TYR | 0 | 0.177 | -0.044 | 11.692 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 214 | TYR | 0 | -0.121 | 0.076 | 12.578 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 215 | TYR | 0 | 0.041 | -0.118 | 12.931 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 215 | TYR | 0 | -0.106 | 0.092 | 12.501 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 216 | VAL | 0 | 0.061 | -0.134 | 13.880 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 216 | VAL | 0 | -0.060 | 0.126 | 13.046 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 217 | GLY | 0 | 0.048 | -0.088 | 15.406 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 218 | ARG | 0 | 0.125 | 0.046 | 17.320 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 218 | ARG | 1 | 0.806 | 1.037 | 17.069 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 219 | LYS | 0 | 0.037 | -0.081 | 18.440 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 219 | LYS | 1 | 0.873 | 1.034 | 16.891 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 220 | ALA | 0 | 0.193 | -0.047 | 19.633 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 220 | ALA | 0 | -0.095 | 0.099 | 20.085 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 221 | MET | 0 | 0.148 | -0.073 | 21.384 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 221 | MET | 0 | -0.132 | 0.074 | 22.220 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 222 | PHE | 0 | -0.080 | -0.127 | 23.090 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 222 | PHE | 0 | -0.139 | 0.051 | 22.882 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 223 | ASP | 0 | 0.106 | -0.097 | 24.343 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 223 | ASP | -1 | -0.979 | -0.828 | 24.403 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 224 | SER | 0 | -0.036 | -0.083 | 26.023 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 224 | SER | 0 | -0.060 | 0.052 | 28.859 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 225 | ASP | 0 | 0.118 | -0.109 | 24.756 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 225 | ASP | -1 | -0.933 | -0.804 | 23.822 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 226 | PHE | 0 | 0.125 | -0.118 | 23.666 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 226 | PHE | 0 | -0.078 | 0.111 | 25.630 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 227 | LYS | 0 | 0.107 | -0.123 | 23.956 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 227 | LYS | 1 | 0.836 | 1.066 | 24.816 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 228 | GLN | 0 | 0.139 | -0.092 | 21.029 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 228 | GLN | 0 | -0.059 | 0.139 | 18.837 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 229 | ALA | 0 | 0.042 | -0.128 | 19.377 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 229 | ALA | 0 | -0.055 | 0.115 | 21.378 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 230 | GLU | 0 | 0.020 | -0.113 | 19.385 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 230 | GLU | -1 | -0.839 | -0.775 | 22.169 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 231 | GLU | 0 | 0.058 | -0.121 | 18.872 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 231 | GLU | -1 | -0.934 | -0.798 | 18.027 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 232 | TYR | 0 | -0.012 | -0.125 | 15.092 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 232 | TYR | 0 | -0.059 | 0.101 | 15.026 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 233 | LEU | 0 | 0.103 | -0.115 | 14.721 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 233 | LEU | 0 | -0.064 | 0.120 | 16.340 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 234 | SER | 0 | 0.018 | -0.116 | 16.452 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 234 | SER | 0 | -0.017 | 0.063 | 18.509 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 235 | PHE | 0 | 0.125 | -0.056 | 13.978 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 235 | PHE | 0 | -0.091 | 0.090 | 9.335 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 236 | ALA | 0 | 0.086 | -0.109 | 11.672 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 236 | ALA | 0 | -0.060 | 0.108 | 12.664 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 237 | PHE | 0 | 0.104 | -0.099 | 12.626 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 237 | PHE | 0 | -0.090 | 0.098 | 16.878 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 238 | GLU | 0 | 0.010 | -0.212 | 15.018 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 238 | GLU | -1 | -0.988 | -0.814 | 14.910 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 239 | HIS | 0 | 0.046 | -0.038 | 10.617 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 239 | HIS | 1 | 0.769 | 1.018 | 9.648 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 240 | CYS | 0 | 0.139 | -0.092 | 9.818 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 240 | CYS | 0 | -0.158 | 0.096 | 12.304 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 241 | HIS | 0 | 0.045 | -0.120 | 10.289 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 241 | HIS | 0 | -0.061 | 0.114 | 6.414 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 242 | ARG | 0 | 0.055 | -0.111 | 11.605 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 242 | ARG | 1 | 0.941 | 1.080 | 14.901 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 243 | SER | 0 | 0.072 | -0.045 | 14.246 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 243 | SER | 0 | -0.013 | 0.082 | 13.398 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 244 | SER | 0 | 0.005 | -0.061 | 13.495 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 244 | SER | 0 | -0.039 | 0.069 | 12.650 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 245 | GLN | 0 | 0.171 | -0.099 | 14.838 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 245 | GLN | 0 | -0.022 | 0.130 | 19.322 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 246 | LYS | 0 | 0.068 | -0.091 | 17.624 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 246 | LYS | 1 | 0.934 | 1.079 | 16.972 | 0.428 | 0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 247 | ASN | 0 | 0.079 | -0.056 | 13.400 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 247 | ASN | 0 | -0.085 | 0.063 | 11.454 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 248 | LYS | 0 | 0.156 | -0.079 | 14.841 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 248 | LYS | 1 | 0.772 | 1.020 | 14.702 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 249 | ARG | 0 | 0.157 | -0.074 | 16.449 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 249 | ARG | 1 | 0.695 | 1.002 | 19.881 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 250 | MET | 0 | 0.084 | -0.109 | 17.761 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 250 | MET | 0 | -0.095 | 0.103 | 16.651 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 251 | ILE | 0 | 0.078 | -0.093 | 16.331 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 251 | ILE | 0 | -0.104 | 0.094 | 12.931 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 252 | LEU | 0 | 0.118 | -0.076 | 17.507 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 252 | LEU | 0 | -0.089 | 0.099 | 20.312 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 253 | ILE | 0 | 0.053 | -0.101 | 20.702 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 253 | ILE | 0 | -0.099 | 0.095 | 21.589 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 254 | TYR | 0 | 0.100 | -0.096 | 20.899 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 254 | TYR | 0 | -0.136 | 0.045 | 19.692 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 255 | LEU | 0 | 0.197 | -0.078 | 20.967 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 255 | LEU | 0 | -0.137 | 0.089 | 19.205 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 256 | LEU | 0 | -0.010 | -0.121 | 21.951 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 256 | LEU | 0 | -0.085 | 0.086 | 24.374 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 257 | PRO | 0 | 0.056 | -0.081 | 24.809 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 258 | VAL | 0 | 0.088 | 0.018 | 24.227 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 258 | VAL | 0 | -0.055 | 0.109 | 22.817 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 259 | LYS | 0 | 0.061 | -0.094 | 25.459 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 259 | LYS | 1 | 0.751 | 0.992 | 22.797 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 260 | MET | 0 | 0.139 | -0.085 | 26.657 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 260 | MET | 0 | -0.122 | 0.086 | 28.988 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 261 | LEU | 0 | 0.092 | -0.106 | 29.262 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 261 | LEU | 0 | -0.109 | 0.112 | 28.401 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 262 | LEU | 0 | 0.017 | -0.104 | 28.643 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 262 | LEU | 0 | -0.131 | 0.085 | 25.951 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 263 | GLY | 0 | -0.015 | -0.138 | 30.042 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 264 | HIS | 0 | -0.038 | -0.016 | 28.865 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 264 | HIS | 0 | -0.096 | 0.077 | 27.497 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 265 | MET | 0 | 0.131 | -0.110 | 29.517 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 265 | MET | 0 | -0.056 | 0.145 | 32.936 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 266 | PRO | 0 | -0.029 | -0.109 | 27.801 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 267 | THR | 0 | 0.092 | 0.038 | 29.401 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 267 | THR | 0 | -0.008 | 0.071 | 29.860 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 268 | VAL | 0 | 0.146 | -0.066 | 30.261 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 268 | VAL | 0 | -0.058 | 0.123 | 33.729 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 269 | GLU | 0 | -0.009 | -0.147 | 30.702 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 269 | GLU | -1 | -0.800 | -0.791 | 30.076 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 270 | LEU | 0 | 0.113 | -0.082 | 26.609 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 270 | LEU | 0 | -0.091 | 0.110 | 23.476 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 271 | LEU | 0 | 0.042 | -0.129 | 26.336 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 271 | LEU | 0 | -0.054 | 0.120 | 27.377 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 272 | LYS | 0 | 0.071 | -0.102 | 28.143 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 272 | LYS | 1 | 0.811 | 1.020 | 30.366 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 273 | LYS | 0 | 0.104 | -0.047 | 26.066 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 273 | LYS | 1 | 0.816 | 1.052 | 22.226 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 274 | TYR | 0 | 0.003 | -0.066 | 23.464 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 274 | TYR | 0 | -0.117 | 0.047 | 19.638 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 275 | HIS | 0 | 0.138 | -0.059 | 24.425 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 275 | HIS | 0 | -0.097 | 0.077 | 24.940 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 276 | LEU | 0 | 0.088 | -0.088 | 26.755 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 276 | LEU | 0 | -0.097 | 0.074 | 23.390 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 277 | MET | 0 | 0.197 | -0.084 | 27.854 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 277 | MET | 0 | -0.069 | 0.121 | 31.134 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 278 | GLN | 0 | 0.039 | -0.134 | 30.766 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 278 | GLN | 0 | -0.022 | 0.132 | 29.801 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 279 | PHE | 0 | 0.050 | -0.084 | 30.107 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 279 | PHE | 0 | -0.042 | 0.102 | 26.321 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 280 | ALA | 0 | 0.109 | -0.070 | 31.489 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 280 | ALA | 0 | -0.071 | 0.096 | 33.555 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 281 | GLU | 0 | 0.056 | -0.160 | 34.105 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 281 | GLU | -1 | -0.857 | -0.774 | 37.375 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 282 | VAL | 0 | 0.112 | -0.059 | 34.406 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 282 | VAL | 0 | -0.076 | 0.121 | 33.141 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 283 | THR | 0 | 0.088 | -0.078 | 33.720 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 283 | THR | 0 | -0.086 | 0.040 | 32.415 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 284 | ARG | 0 | 0.057 | -0.048 | 34.630 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 284 | ARG | 1 | 0.823 | 1.022 | 38.252 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 285 | ALA | 0 | 0.089 | -0.113 | 38.148 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 285 | ALA | 0 | -0.046 | 0.119 | 38.611 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 286 | VAL | 0 | 0.109 | -0.096 | 36.377 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 286 | VAL | 0 | -0.066 | 0.116 | 34.942 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 287 | SER | 0 | 0.002 | -0.101 | 37.576 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 287 | SER | 0 | -0.067 | 0.044 | 36.495 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 288 | GLU | 0 | -0.069 | -0.167 | 38.485 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 288 | GLU | -1 | -0.883 | -0.768 | 41.761 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 289 | GLY | 0 | -0.022 | -0.104 | 41.237 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 290 | ASN | 0 | 0.174 | 0.051 | 42.313 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 290 | ASN | 0 | -0.177 | 0.051 | 42.683 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 291 | LEU | 0 | 0.130 | -0.129 | 42.481 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 291 | LEU | 0 | -0.069 | 0.114 | 41.975 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 292 | LEU | 0 | 0.159 | -0.093 | 43.034 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 292 | LEU | 0 | -0.076 | 0.140 | 46.704 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 293 | LEU | 0 | 0.111 | -0.088 | 42.870 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 293 | LEU | 0 | -0.118 | 0.070 | 40.971 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 294 | LEU | 0 | 0.121 | -0.089 | 39.134 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 294 | LEU | 0 | -0.134 | 0.085 | 36.332 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 295 | HIS | 0 | 0.072 | -0.115 | 39.094 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 295 | HIS | 0 | -0.113 | 0.080 | 42.657 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 296 | GLU | 0 | 0.099 | -0.089 | 40.766 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 296 | GLU | -1 | -0.962 | -0.827 | 42.843 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 297 | ALA | 0 | 0.054 | -0.106 | 38.199 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 297 | ALA | 0 | -0.097 | 0.075 | 37.270 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 298 | LEU | 0 | -0.028 | -0.150 | 35.889 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 298 | LEU | 0 | -0.066 | 0.104 | 34.479 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 299 | ALA | 0 | 0.143 | -0.087 | 36.544 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 299 | ALA | 0 | -0.023 | 0.144 | 40.772 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 300 | LYS | 0 | 0.101 | -0.068 | 38.555 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 300 | LYS | 1 | 0.732 | 0.981 | 38.327 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 301 | HIS | 0 | -0.049 | -0.088 | 34.285 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 301 | HIS | 0 | -0.103 | 0.044 | 33.313 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 302 | GLU | 0 | 0.190 | -0.118 | 33.432 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 302 | GLU | -1 | -0.980 | -0.801 | 35.961 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 303 | ALA | 0 | 0.180 | -0.078 | 33.295 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 303 | ALA | 0 | -0.102 | 0.093 | 33.698 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 304 | PHE | 0 | 0.049 | -0.100 | 30.045 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 304 | PHE | 0 | -0.123 | 0.070 | 26.878 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 305 | PHE | 0 | 0.073 | -0.088 | 28.715 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 305 | PHE | 0 | -0.043 | 0.105 | 29.361 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 306 | ILE | 0 | 0.077 | -0.119 | 28.711 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 306 | ILE | 0 | -0.026 | 0.146 | 30.927 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 307 | ARG | 0 | 0.082 | -0.066 | 27.999 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 307 | ARG | 1 | 0.854 | 1.038 | 27.462 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 308 | CYS | 0 | 0.045 | -0.146 | 24.634 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 308 | CYS | 0 | -0.188 | 0.074 | 25.103 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 309 | GLY | 0 | -0.005 | -0.076 | 24.060 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 310 | ILE | 0 | 0.026 | -0.005 | 26.058 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 310 | ILE | 0 | -0.092 | 0.085 | 24.774 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 311 | PHE | 0 | 0.118 | -0.078 | 27.353 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 311 | PHE | 0 | -0.002 | 0.119 | 31.395 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 312 | LEU | 0 | 0.116 | -0.114 | 30.805 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 312 | LEU | 0 | -0.061 | 0.123 | 30.675 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 313 | ILE | 0 | 0.059 | -0.113 | 28.324 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 313 | ILE | 0 | -0.066 | 0.091 | 26.386 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 314 | LEU | 0 | 0.069 | -0.111 | 29.824 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 314 | LEU | 0 | -0.082 | 0.109 | 29.678 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 315 | GLU | 0 | 0.099 | -0.094 | 31.931 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 315 | GLU | -1 | -0.880 | -0.757 | 34.509 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 316 | LYS | 0 | 0.017 | -0.114 | 32.929 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 316 | LYS | 1 | 0.901 | 1.061 | 30.016 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 317 | LEU | 0 | -0.002 | -0.135 | 34.174 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 317 | LEU | 0 | -0.023 | 0.121 | 31.528 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 318 | LYS | 0 | 0.107 | -0.077 | 35.000 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 318 | LYS | 1 | 0.839 | 1.038 | 38.213 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 319 | ILE | 0 | 0.076 | -0.093 | 37.404 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 319 | ILE | 0 | -0.047 | 0.118 | 35.546 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 320 | ILE | 0 | 0.101 | -0.109 | 36.423 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 320 | ILE | 0 | -0.091 | 0.114 | 33.810 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 321 | THR | 0 | 0.026 | -0.100 | 37.772 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 321 | THR | 0 | -0.052 | 0.064 | 38.075 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 322 | TYR | 0 | 0.053 | -0.096 | 40.004 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 322 | TYR | 0 | -0.026 | 0.117 | 41.589 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 323 | ARG | 0 | 0.136 | -0.049 | 40.648 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 323 | ARG | 1 | 0.739 | 0.982 | 38.793 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 324 | ASN | 0 | 0.020 | -0.130 | 41.056 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 324 | ASN | 0 | -0.114 | 0.073 | 37.869 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 325 | LEU | 0 | 0.125 | -0.112 | 42.156 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 325 | LEU | 0 | -0.063 | 0.137 | 44.884 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 326 | PHE | 0 | -0.003 | -0.147 | 45.298 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 326 | PHE | 0 | -0.024 | 0.132 | 45.714 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 327 | LYS | 0 | 0.189 | -0.064 | 44.609 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 327 | LYS | 1 | 0.834 | 1.051 | 41.911 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 328 | LYS | 0 | 0.023 | -0.130 | 46.015 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 328 | LYS | 1 | 0.870 | 1.089 | 43.975 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 329 | VAL | 0 | 0.052 | -0.099 | 47.736 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 329 | VAL | 0 | -0.030 | 0.129 | 49.843 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 330 | TYR | 0 | 0.097 | -0.067 | 49.563 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 330 | TYR | 0 | -0.097 | 0.059 | 47.906 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 331 | LEU | 0 | 0.046 | -0.126 | 49.173 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 331 | LEU | 0 | -0.115 | 0.080 | 45.882 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 332 | LEU | 0 | 0.045 | -0.111 | 50.441 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 332 | LEU | 0 | -0.067 | 0.109 | 51.158 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 333 | LEU | 0 | 0.046 | -0.092 | 53.180 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 333 | LEU | 0 | -0.062 | 0.098 | 54.929 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 334 | LYS | 0 | 0.007 | -0.090 | 53.924 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 334 | LYS | 1 | 0.798 | 1.023 | 52.822 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 335 | THR | 0 | 0.099 | -0.073 | 54.675 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 335 | THR | 0 | -0.007 | 0.082 | 56.268 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 336 | HIS | 0 | 0.102 | -0.058 | 53.647 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 336 | HIS | 0 | -0.107 | 0.076 | 51.790 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 337 | GLN | 0 | 0.078 | -0.105 | 54.542 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 337 | GLN | 0 | -0.078 | 0.083 | 57.319 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 338 | LEU | 0 | 0.054 | -0.115 | 54.267 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 338 | LEU | 0 | -0.053 | 0.129 | 51.663 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 339 | SER | 0 | 0.077 | -0.049 | 55.724 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 339 | SER | 0 | -0.031 | 0.073 | 58.667 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 340 | LEU | 0 | 0.099 | -0.107 | 54.785 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 340 | LEU | 0 | -0.041 | 0.122 | 53.606 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 341 | ASP | 0 | 0.112 | -0.107 | 55.180 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 341 | ASP | -1 | -0.917 | -0.818 | 59.262 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 342 | ALA | 0 | 0.073 | -0.090 | 56.110 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 342 | ALA | 0 | -0.097 | 0.085 | 55.455 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 343 | PHE | 0 | 0.034 | -0.108 | 51.938 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 343 | PHE | 0 | -0.097 | 0.073 | 49.690 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 344 | LEU | 0 | 0.150 | -0.082 | 52.101 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 344 | LEU | 0 | -0.135 | 0.112 | 54.265 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 345 | VAL | 0 | 0.051 | -0.114 | 54.237 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 345 | VAL | 0 | -0.079 | 0.110 | 55.752 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 346 | ALA | 0 | 0.119 | -0.074 | 51.273 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 346 | ALA | 0 | -0.099 | 0.075 | 50.353 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 347 | LEU | 0 | -0.011 | -0.140 | 49.862 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 347 | LEU | 0 | -0.025 | 0.108 | 47.614 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 348 | LYS | 0 | 0.133 | -0.059 | 50.850 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 348 | LYS | 1 | 0.866 | 1.065 | 55.103 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 349 | PHE | 0 | 0.111 | -0.038 | 52.996 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 349 | PHE | 0 | -0.121 | 0.061 | 50.333 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 350 | MET | 0 | -0.024 | -0.119 | 48.449 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 350 | MET | 0 | -0.146 | 0.079 | 47.018 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 351 | GLN | 0 | 0.046 | -0.076 | 48.684 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 351 | GLN | 0 | -0.104 | 0.067 | 50.198 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 352 | VAL | 0 | 0.160 | -0.086 | 49.268 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 352 | VAL | 0 | -0.153 | 0.055 | 47.511 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 353 | GLU | 0 | 0.084 | -0.127 | 50.034 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 353 | GLU | -1 | -1.004 | -0.842 | 50.516 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 354 | ASP | 0 | 0.025 | -0.113 | 52.157 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 354 | ASP | -1 | -0.999 | -0.842 | 53.845 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 355 | VAL | 0 | 0.136 | -0.060 | 52.696 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 355 | VAL | 0 | -0.170 | 0.040 | 51.538 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 356 | ASP | 0 | 0.037 | -0.141 | 53.583 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 356 | ASP | -1 | -0.873 | -0.802 | 55.456 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 357 | ILE | 0 | 0.034 | -0.117 | 54.376 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 357 | ILE | 0 | -0.080 | 0.078 | 56.798 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 358 | ASP | 0 | 0.128 | -0.112 | 54.608 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 358 | ASP | -1 | -0.963 | -0.806 | 55.049 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 359 | GLU | 0 | 0.102 | -0.135 | 51.269 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 359 | GLU | -1 | -0.946 | -0.805 | 49.283 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 360 | VAL | 0 | 0.066 | -0.120 | 49.901 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 360 | VAL | 0 | -0.143 | 0.088 | 51.363 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 361 | GLN | 0 | 0.051 | -0.122 | 50.076 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 361 | GLN | 0 | -0.060 | 0.099 | 52.774 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 362 | CYS | 0 | 0.098 | -0.093 | 49.136 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 362 | CYS | 0 | -0.095 | 0.123 | 48.063 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 363 | ILE | 0 | 0.086 | -0.082 | 45.756 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 363 | ILE | 0 | -0.066 | 0.102 | 44.749 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 364 | LEU | 0 | 0.036 | -0.123 | 45.321 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 364 | LEU | 0 | -0.075 | 0.093 | 47.343 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 365 | ALA | 0 | 0.094 | -0.103 | 46.412 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 365 | ALA | 0 | -0.049 | 0.120 | 47.859 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 366 | ASN | 0 | 0.079 | -0.083 | 43.342 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 366 | ASN | 0 | -0.157 | 0.048 | 42.297 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 367 | LEU | 0 | 0.106 | -0.091 | 41.712 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 367 | LEU | 0 | -0.109 | 0.073 | 40.937 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 368 | ILE | 0 | 0.027 | -0.106 | 42.160 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 368 | ILE | 0 | -0.105 | 0.080 | 45.966 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 369 | TYR | 0 | 0.050 | -0.089 | 42.871 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 369 | TYR | 0 | -0.073 | 0.092 | 39.978 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 370 | MET | 0 | 0.003 | -0.131 | 38.830 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 370 | MET | 0 | -0.093 | 0.091 | 37.889 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 371 | GLY | 0 | 0.044 | -0.067 | 37.999 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 372 | HIS | 0 | 0.032 | -0.028 | 39.613 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 372 | HIS | 0 | -0.080 | 0.076 | 35.966 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 373 | VAL | 0 | 0.061 | -0.116 | 40.403 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 373 | VAL | 0 | -0.085 | 0.114 | 43.616 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 374 | LYS | 0 | 0.122 | -0.073 | 44.110 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 374 | LYS | 1 | 0.706 | 1.007 | 42.713 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 375 | GLY | 0 | 0.025 | -0.128 | 45.860 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 376 | TYR | 0 | 0.063 | 0.036 | 48.922 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 376 | TYR | 0 | -0.060 | 0.087 | 51.424 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 377 | ILE | 0 | 0.132 | -0.095 | 51.556 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 377 | ILE | 0 | -0.058 | 0.129 | 51.093 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 378 | SER | 0 | 0.085 | -0.070 | 54.036 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 378 | SER | 0 | -0.091 | 0.052 | 57.874 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 379 | HIS | 0 | 0.110 | -0.100 | 57.719 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 379 | HIS | 0 | -0.038 | 0.126 | 55.268 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 380 | GLN | 0 | 0.130 | -0.056 | 59.529 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 380 | GLN | 0 | -0.108 | 0.079 | 63.015 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 381 | HIS | 0 | 0.068 | -0.066 | 61.497 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 381 | HIS | 0 | -0.099 | 0.059 | 61.442 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 382 | GLN | 0 | 0.100 | -0.058 | 58.870 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 382 | GLN | 0 | -0.031 | 0.116 | 58.896 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 383 | LYS | 0 | 0.027 | -0.149 | 57.338 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 383 | LYS | 1 | 0.831 | 1.022 | 57.498 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 384 | LEU | 0 | 0.139 | -0.076 | 52.686 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 384 | LEU | 0 | -0.100 | 0.121 | 49.310 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 385 | VAL | 0 | 0.045 | -0.138 | 53.816 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 385 | VAL | 0 | -0.104 | 0.116 | 54.405 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 386 | VAL | 0 | 0.066 | -0.095 | 50.381 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 386 | VAL | 0 | -0.067 | 0.114 | 49.336 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 387 | SER | 0 | 0.088 | -0.080 | 48.782 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 387 | SER | 0 | 0.000 | 0.069 | 48.007 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 388 | LYS | 0 | 0.007 | -0.107 | 50.136 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 388 | LYS | 1 | 0.859 | 1.062 | 52.652 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 389 | GLN | 0 | 0.074 | -0.096 | 48.072 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 389 | GLN | 0 | -0.078 | 0.117 | 47.142 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 390 | ASN | 0 | 0.065 | -0.076 | 44.677 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 390 | ASN | 0 | -0.098 | 0.067 | 43.483 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 391 | PRO | 0 | 0.099 | -0.070 | 44.493 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 392 | PHE | 0 | 0.060 | 0.055 | 42.754 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 392 | PHE | 0 | -0.078 | 0.089 | 42.400 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 393 | PRO | 0 | 0.073 | -0.078 | 38.573 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 394 | PRO | 0 | 0.020 | 0.006 | 35.356 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 395 | LEU | 0 | 0.150 | 0.029 | 34.394 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 395 | LEU | 0 | -0.032 | 0.129 | 33.781 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 396 | SER | 0 | 0.060 | -0.053 | 30.885 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 396 | SER | 0 | -0.074 | 0.041 | 30.308 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 397 | THR | 0 | -0.072 | -0.103 | 31.183 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 397 | THR | 0 | -0.063 | 0.028 | 33.789 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 398 | VAL | 0 | 0.114 | -0.077 | 33.864 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 398 | VAL | 0 | -0.086 | 0.104 | 34.993 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 399 | CYS | 0 | -0.017 | -0.098 | 30.364 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 399 | CYS | 0 | -0.026 | 0.009 | 29.649 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |