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: YN5Q2
Calculation Name: 3NFH-A-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3NFH
Chain ID: A
UniProt ID: Q01080
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 | 396 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2453063.227496 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2372197.309791 |
| FMO2-HF: Total energy | -80865.917704 |
| FMO2-MP2: Total energy | -81104.993282 |
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:185:ASP)
Summations of interaction energy for
fragment #1(A:185:ASP)
| 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. |
| 2.42 | 4.242 | -0.012 | -0.985 | -0.824 | 0.004 |
Interaction energy analysis for fragmet #1(A:185:ASP)
| 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 | 186 | ARG | 1 | 0.880 | 1.076 | 3.792 | 3.862 | 4.153 | -0.001 | -0.101 | -0.189 | 0.000 |
| 5 | A | 187 | PRO | 0 | -0.098 | -0.112 | 3.869 | 2.097 | 3.268 | -0.011 | -0.734 | -0.426 | 0.004 |
| 6 | A | 188 | THR | 0 | 0.063 | -0.011 | 6.516 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 188 | THR | 0 | -0.001 | 0.101 | 8.190 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 189 | PRO | 0 | -0.040 | -0.091 | 6.932 | 0.588 | 0.588 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 190 | LEU | 0 | 0.147 | 0.000 | 8.041 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 190 | LEU | 0 | -0.107 | 0.115 | 6.486 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 191 | ALA | 0 | 0.135 | -0.078 | 8.847 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 191 | ALA | 0 | -0.069 | 0.105 | 11.146 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 192 | ASN | 0 | 0.093 | -0.110 | 11.579 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 192 | ASN | 0 | -0.149 | 0.082 | 15.508 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 193 | ILE | 0 | 0.026 | -0.108 | 13.871 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 193 | ILE | 0 | -0.069 | 0.085 | 12.256 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 194 | ASP | 0 | 0.092 | -0.089 | 14.961 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 194 | ASP | -1 | -1.010 | -0.856 | 17.805 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 195 | ALA | 0 | 0.075 | -0.122 | 17.707 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 195 | ALA | 0 | -0.107 | 0.107 | 17.928 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 196 | THR | 0 | -0.017 | -0.099 | 19.505 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 196 | THR | 0 | -0.027 | 0.072 | 23.045 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 197 | ASP | 0 | 0.064 | -0.111 | 22.363 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 197 | ASP | -1 | -0.905 | -0.808 | 23.905 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 198 | VAL | 0 | 0.061 | -0.131 | 21.161 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 198 | VAL | 0 | -0.083 | 0.099 | 22.138 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 199 | GLU | 0 | 0.122 | -0.119 | 20.246 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 199 | GLU | -1 | -1.006 | -0.837 | 22.300 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 200 | GLN | 0 | -0.001 | -0.125 | 19.535 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 200 | GLN | 0 | -0.128 | 0.082 | 19.861 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 201 | ILE | 0 | 0.161 | -0.069 | 16.614 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 201 | ILE | 0 | -0.094 | 0.096 | 15.067 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 202 | TYR | 0 | 0.056 | -0.094 | 14.261 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 202 | TYR | 0 | -0.140 | 0.051 | 11.161 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 203 | PRO | 0 | 0.082 | -0.069 | 14.354 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 204 | ILE | 0 | 0.124 | 0.016 | 15.346 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 204 | ILE | 0 | -0.070 | 0.098 | 18.685 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 205 | GLU | 0 | 0.094 | -0.103 | 15.853 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 205 | GLU | -1 | -0.897 | -0.815 | 14.746 | 0.427 | 0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 206 | SER | 0 | -0.035 | -0.110 | 11.818 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 206 | SER | 0 | -0.031 | 0.059 | 11.222 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 207 | ILE | 0 | 0.045 | -0.085 | 11.031 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 207 | ILE | 0 | -0.131 | 0.072 | 13.644 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 208 | ILE | 0 | 0.028 | -0.129 | 13.136 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 208 | ILE | 0 | -0.075 | 0.106 | 16.140 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 209 | PRO | 0 | 0.034 | -0.075 | 12.646 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 210 | LYS | 0 | 0.224 | 0.031 | 15.271 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 210 | LYS | 1 | 0.848 | 1.079 | 18.645 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 211 | LYS | 0 | -0.050 | -0.145 | 18.060 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 211 | LYS | 1 | 0.906 | 1.064 | 17.581 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 212 | GLU | 0 | 0.081 | -0.112 | 17.847 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 212 | GLU | -1 | -0.830 | -0.748 | 15.130 | 0.774 | 0.774 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 213 | LEU | 0 | 0.057 | -0.100 | 19.191 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 213 | LEU | 0 | -0.057 | 0.124 | 19.396 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 214 | GLN | 0 | 0.115 | -0.089 | 21.485 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 214 | GLN | 0 | -0.079 | 0.103 | 23.664 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 215 | PHE | 0 | -0.029 | -0.126 | 22.886 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 215 | PHE | 0 | -0.097 | 0.080 | 21.902 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 216 | ILE | 0 | 0.130 | -0.092 | 23.011 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 216 | ILE | 0 | -0.133 | 0.117 | 19.511 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 217 | ARG | 0 | 0.073 | -0.113 | 24.084 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 217 | ARG | 1 | 0.875 | 1.075 | 26.849 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 218 | VAL | 0 | 0.013 | -0.103 | 27.866 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 218 | VAL | 0 | -0.035 | 0.132 | 26.410 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 219 | SER | 0 | 0.135 | -0.058 | 29.268 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 219 | SER | 0 | -0.045 | 0.037 | 32.492 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 220 | SER | 0 | 0.005 | -0.066 | 32.822 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 220 | SER | 0 | 0.013 | 0.075 | 33.174 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 221 | ILE | 0 | 0.177 | -0.044 | 31.373 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 221 | ILE | 0 | -0.097 | 0.098 | 28.619 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 222 | LEU | 0 | 0.079 | -0.096 | 32.779 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 222 | LEU | 0 | -0.123 | 0.083 | 32.270 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 223 | LYS | 0 | 0.042 | -0.108 | 34.191 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 223 | LYS | 1 | 0.846 | 1.037 | 36.868 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 224 | GLU | 0 | 0.121 | -0.072 | 36.541 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 224 | GLU | -1 | -0.957 | -0.824 | 36.149 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 225 | ALA | 0 | 0.106 | -0.083 | 37.876 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 225 | ALA | 0 | -0.086 | 0.093 | 42.079 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 226 | ASP | 0 | 0.101 | -0.113 | 40.339 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 226 | ASP | -1 | -0.957 | -0.802 | 40.391 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 227 | LYS | 0 | 0.112 | -0.091 | 36.745 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 227 | LYS | 1 | 0.721 | 0.972 | 34.396 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 228 | GLU | 0 | 0.094 | -0.129 | 35.713 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 228 | GLU | -1 | -0.981 | -0.828 | 37.597 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 229 | LYS | 0 | 0.098 | -0.104 | 35.852 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 229 | LYS | 1 | 0.823 | 1.050 | 37.869 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 230 | LYS | 0 | 0.008 | -0.104 | 34.227 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 230 | LYS | 1 | 0.757 | 0.970 | 33.312 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 231 | LEU | 0 | 0.051 | -0.101 | 31.385 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 231 | LEU | 0 | -0.082 | 0.108 | 30.773 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 232 | GLU | 0 | 0.112 | -0.106 | 30.839 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 232 | GLU | -1 | -0.947 | -0.811 | 34.418 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 233 | LEU | 0 | 0.027 | -0.103 | 31.167 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 233 | LEU | 0 | -0.078 | 0.091 | 31.090 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 234 | PHE | 0 | 0.025 | -0.116 | 27.303 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 234 | PHE | 0 | -0.123 | 0.087 | 25.585 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 235 | PRO | 0 | 0.017 | -0.091 | 22.860 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 236 | TYR | 0 | 0.112 | 0.011 | 23.934 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 236 | TYR | 0 | -0.165 | 0.077 | 23.104 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 237 | GLN | 0 | 0.075 | -0.113 | 25.241 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 237 | GLN | 0 | -0.113 | 0.095 | 29.008 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 238 | ASN | 0 | 0.089 | -0.060 | 26.893 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 238 | ASN | 0 | -0.150 | 0.049 | 26.224 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 239 | ASN | 0 | 0.099 | -0.098 | 28.246 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 239 | ASN | 0 | -0.113 | 0.076 | 31.343 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 240 | SER | 0 | 0.127 | -0.077 | 26.345 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 240 | SER | 0 | -0.031 | 0.073 | 24.895 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 241 | LYS | 0 | 0.125 | -0.079 | 27.572 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 241 | LYS | 1 | 0.722 | 0.997 | 28.297 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 242 | TYR | 0 | 0.106 | -0.067 | 25.440 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 242 | TYR | 0 | -0.121 | 0.042 | 23.894 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 243 | VAL | 0 | 0.063 | -0.111 | 26.598 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 243 | VAL | 0 | -0.060 | 0.109 | 25.162 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 244 | ALA | 0 | 0.168 | -0.080 | 27.429 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 244 | ALA | 0 | -0.050 | 0.123 | 31.660 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 245 | LYS | 0 | 0.085 | -0.078 | 30.342 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 245 | LYS | 1 | 0.716 | 0.987 | 28.690 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 246 | LYS | 0 | 0.053 | -0.118 | 27.852 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 246 | LYS | 1 | 0.744 | 1.017 | 26.297 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 247 | LEU | 0 | 0.064 | -0.141 | 29.392 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 247 | LEU | 0 | -0.085 | 0.105 | 29.955 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 248 | ASP | 0 | 0.098 | -0.097 | 31.239 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 248 | ASP | -1 | -0.925 | -0.784 | 34.624 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 249 | SER | 0 | 0.002 | -0.087 | 32.211 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 249 | SER | 0 | -0.004 | 0.067 | 31.219 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 250 | LEU | 0 | -0.066 | -0.104 | 30.332 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 250 | LEU | 0 | -0.116 | 0.082 | 27.177 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 251 | THR | 0 | 0.084 | -0.091 | 31.753 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 251 | THR | 0 | -0.001 | 0.109 | 35.415 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 252 | GLN | 0 | 0.112 | -0.101 | 34.223 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 252 | GLN | 0 | -0.089 | 0.111 | 34.760 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 253 | PRO | 0 | 0.017 | -0.107 | 33.187 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 254 | SER | 0 | 0.054 | 0.042 | 32.136 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 254 | SER | 0 | 0.010 | 0.074 | 32.904 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 255 | GLN | 0 | -0.038 | -0.118 | 29.552 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 255 | GLN | 0 | -0.038 | 0.105 | 30.088 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 256 | MET | 0 | 0.200 | -0.074 | 28.625 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 256 | MET | 0 | -0.088 | 0.118 | 28.536 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 257 | THR | 0 | 0.047 | -0.093 | 24.991 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 257 | THR | 0 | -0.003 | 0.102 | 23.057 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 258 | LYS | 0 | 0.057 | -0.073 | 23.900 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 258 | LYS | 1 | 0.853 | 1.044 | 24.995 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 259 | LEU | 0 | 0.166 | -0.086 | 24.569 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 259 | LEU | 0 | -0.094 | 0.116 | 27.865 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 260 | GLN | 0 | 0.064 | -0.129 | 23.733 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 260 | GLN | 0 | -0.131 | 0.067 | 22.850 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 261 | LEU | 0 | 0.103 | -0.081 | 20.396 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 261 | LEU | 0 | -0.077 | 0.098 | 18.861 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 262 | LEU | 0 | 0.087 | -0.100 | 20.685 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 262 | LEU | 0 | -0.082 | 0.117 | 23.847 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 263 | TYR | 0 | 0.137 | -0.081 | 22.938 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 263 | TYR | 0 | -0.065 | 0.091 | 22.369 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 264 | TYR | 0 | 0.047 | -0.117 | 18.913 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 264 | TYR | 0 | -0.054 | 0.097 | 14.266 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 265 | LEU | 0 | 0.083 | -0.097 | 18.445 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 265 | LEU | 0 | -0.087 | 0.097 | 19.503 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 266 | SER | 0 | 0.027 | -0.092 | 19.502 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 266 | SER | 0 | -0.016 | 0.087 | 23.291 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 267 | LEU | 0 | 0.096 | -0.093 | 19.800 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 267 | LEU | 0 | -0.098 | 0.108 | 18.276 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 268 | LEU | 0 | 0.056 | -0.118 | 16.082 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 268 | LEU | 0 | -0.080 | 0.099 | 13.391 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 269 | LEU | 0 | 0.092 | -0.095 | 16.851 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 269 | LEU | 0 | -0.089 | 0.112 | 20.175 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 270 | GLY | 0 | 0.075 | -0.097 | 19.387 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 271 | VAL | 0 | 0.082 | -0.002 | 16.553 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 271 | VAL | 0 | -0.075 | 0.112 | 14.801 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 272 | TYR | 0 | 0.082 | -0.100 | 16.367 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 272 | TYR | 0 | -0.124 | 0.026 | 15.005 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 273 | GLU | 0 | -0.008 | -0.141 | 17.199 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 273 | GLU | -1 | -0.870 | -0.751 | 21.382 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 274 | ASN | 0 | -0.026 | -0.102 | 20.007 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 274 | ASN | 0 | -0.084 | 0.072 | 20.895 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 275 | ARG | 0 | 0.131 | -0.091 | 16.922 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 275 | ARG | 1 | 0.741 | 1.028 | 15.955 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 276 | ARG | 0 | 0.080 | -0.085 | 17.517 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 276 | ARG | 1 | 0.873 | 1.036 | 20.552 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 277 | VAL | 0 | 0.025 | -0.137 | 20.243 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 277 | VAL | 0 | -0.085 | 0.128 | 20.541 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 278 | ASN | 0 | 0.105 | -0.037 | 18.744 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 278 | ASN | 0 | -0.080 | 0.069 | 19.966 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 279 | ASN | 0 | 0.111 | -0.043 | 19.634 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 279 | ASN | 0 | -0.069 | 0.063 | 22.363 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 280 | LYS | 0 | 0.180 | -0.076 | 20.513 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 280 | LYS | 1 | 0.732 | 0.975 | 19.976 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 281 | THR | 0 | -0.024 | -0.074 | 21.215 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 281 | THR | 0 | -0.004 | 0.061 | 25.808 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 282 | LYS | 0 | 0.252 | -0.029 | 24.606 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 282 | LYS | 1 | 0.670 | 0.945 | 24.052 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 283 | LEU | 0 | 0.063 | -0.101 | 21.030 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 283 | LEU | 0 | -0.105 | 0.090 | 18.272 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 284 | LEU | 0 | 0.084 | -0.109 | 22.476 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 284 | LEU | 0 | -0.083 | 0.089 | 22.936 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 285 | GLU | 0 | 0.066 | -0.104 | 24.572 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 285 | GLU | -1 | -0.869 | -0.795 | 27.501 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 286 | ARG | 0 | 0.002 | -0.080 | 25.018 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 286 | ARG | 1 | 0.836 | 1.017 | 24.071 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 287 | LEU | 0 | -0.003 | -0.092 | 24.025 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 287 | LEU | 0 | -0.108 | 0.073 | 20.641 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 288 | ASN | 0 | 0.162 | -0.065 | 25.280 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 288 | ASN | 0 | -0.172 | 0.060 | 27.648 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 289 | SER | 0 | -0.066 | -0.126 | 27.290 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 289 | SER | 0 | -0.005 | 0.104 | 29.100 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 290 | PRO | 0 | 0.033 | -0.088 | 22.534 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 291 | PRO | 0 | -0.023 | -0.036 | 23.422 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 292 | GLU | 0 | 0.123 | 0.006 | 22.147 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 292 | GLU | -1 | -0.898 | -0.775 | 22.302 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 293 | ILE | 0 | 0.072 | -0.103 | 20.134 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 293 | ILE | 0 | -0.072 | 0.102 | 19.279 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 294 | LEU | 0 | 0.031 | -0.119 | 17.983 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 294 | LEU | 0 | -0.029 | 0.101 | 18.820 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 295 | VAL | 0 | 0.097 | -0.094 | 16.712 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 295 | VAL | 0 | -0.092 | 0.110 | 18.624 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 296 | ASP | 0 | 0.132 | -0.080 | 16.271 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 296 | ASP | -1 | -0.949 | -0.799 | 17.545 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 297 | GLY | 0 | 0.023 | -0.101 | 14.104 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 298 | ILE | 0 | 0.074 | 0.004 | 12.197 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 298 | ILE | 0 | -0.080 | 0.100 | 12.682 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 299 | LEU | 0 | 0.045 | -0.129 | 11.582 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 299 | LEU | 0 | -0.073 | 0.102 | 14.777 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 300 | SER | 0 | 0.031 | -0.061 | 11.526 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 300 | SER | 0 | -0.078 | 0.053 | 11.754 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 301 | ARG | 0 | 0.065 | -0.099 | 7.752 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 301 | ARG | 1 | 0.747 | 0.983 | 7.893 | -1.178 | -1.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 302 | PHE | 0 | 0.027 | -0.059 | 6.752 | 0.779 | 0.779 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 302 | PHE | 0 | -0.091 | 0.070 | 9.173 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 303 | THR | 0 | -0.003 | -0.095 | 8.833 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 303 | THR | 0 | -0.080 | 0.021 | 12.004 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 304 | VAL | 0 | 0.152 | -0.052 | 9.747 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 304 | VAL | 0 | -0.080 | 0.113 | 8.653 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 305 | ILE | 0 | 0.154 | -0.096 | 11.050 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 305 | ILE | 0 | -0.092 | 0.095 | 13.619 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 306 | LYS | 0 | 0.028 | -0.121 | 14.486 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 306 | LYS | 1 | 0.830 | 1.065 | 16.929 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 307 | PRO | 0 | 0.001 | -0.089 | 16.064 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 316 | ARG | 0 | 0.155 | 0.033 | 19.955 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 316 | ARG | 1 | 0.810 | 1.042 | 18.677 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 317 | SER | 0 | 0.047 | -0.069 | 19.128 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 317 | SER | 0 | -0.052 | 0.057 | 20.401 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 318 | TYR | 0 | -0.015 | -0.140 | 15.588 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 318 | TYR | 0 | -0.039 | 0.124 | 14.504 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 319 | PHE | 0 | 0.128 | -0.087 | 14.089 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 319 | PHE | 0 | -0.124 | 0.067 | 13.286 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 320 | ILE | 0 | 0.115 | -0.077 | 11.731 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 320 | ILE | 0 | -0.065 | 0.119 | 11.729 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 321 | ASP | 0 | 0.017 | -0.090 | 10.835 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 321 | ASP | -1 | -0.834 | -0.800 | 8.881 | 0.655 | 0.655 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 322 | PRO | 0 | 0.012 | -0.129 | 11.243 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 323 | GLN | 0 | 0.107 | 0.019 | 7.618 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 323 | GLN | 0 | -0.080 | 0.106 | 3.843 | -0.003 | 0.257 | 0.001 | -0.129 | -0.131 | 0.000 |
| 251 | A | 324 | ASN | 0 | 0.119 | -0.090 | 7.521 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 324 | ASN | 0 | -0.163 | 0.053 | 6.581 | 0.344 | 0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 325 | GLU | 0 | 0.135 | -0.087 | 8.357 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 325 | GLU | -1 | -0.897 | -0.809 | 12.749 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 326 | ASP | 0 | 0.099 | -0.103 | 10.891 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 326 | ASP | -1 | -0.912 | -0.791 | 10.657 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 327 | LYS | 0 | 0.162 | -0.085 | 7.430 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 327 | LYS | 1 | 0.764 | 1.045 | 3.831 | -5.145 | -5.045 | -0.001 | -0.021 | -0.078 | 0.000 |
| 259 | A | 328 | ILE | 0 | 0.042 | -0.110 | 8.698 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 328 | ILE | 0 | -0.099 | 0.104 | 10.844 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 329 | LEU | 0 | 0.040 | -0.120 | 11.737 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 329 | LEU | 0 | -0.078 | 0.093 | 13.720 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 330 | CYS | 0 | 0.130 | -0.104 | 11.080 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 330 | CYS | 0 | -0.141 | 0.083 | 10.230 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 331 | TYR | 0 | 0.085 | -0.078 | 11.652 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 331 | TYR | 0 | -0.096 | 0.095 | 7.673 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 332 | ILE | 0 | 0.115 | -0.068 | 12.656 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 332 | ILE | 0 | -0.114 | 0.089 | 15.532 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 333 | LEU | 0 | 0.041 | -0.124 | 15.574 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 333 | LEU | 0 | -0.091 | 0.087 | 15.595 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 334 | ALA | 0 | 0.138 | -0.090 | 14.666 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 334 | ALA | 0 | -0.061 | 0.113 | 13.930 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 335 | ILE | 0 | 0.042 | -0.102 | 16.017 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 335 | ILE | 0 | -0.116 | 0.086 | 16.394 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 336 | ILE | 0 | 0.115 | -0.066 | 18.381 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 336 | ILE | 0 | -0.113 | 0.075 | 19.406 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 337 | MET | 0 | 0.063 | -0.089 | 19.585 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 337 | MET | 0 | -0.135 | 0.096 | 18.848 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 338 | HIS | 0 | 0.138 | -0.071 | 20.177 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 338 | HIS | 0 | -0.153 | 0.057 | 18.160 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 339 | LEU | 0 | -0.005 | -0.120 | 21.813 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 339 | LEU | 0 | -0.100 | 0.098 | 22.456 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 340 | ASP | 0 | 0.055 | -0.090 | 24.112 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 340 | ASP | -1 | -0.853 | -0.767 | 24.787 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 341 | ASN | 0 | 0.029 | -0.083 | 25.476 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 341 | ASN | 0 | -0.139 | 0.050 | 27.549 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 342 | PHE | 0 | 0.168 | -0.071 | 23.087 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 342 | PHE | 0 | -0.085 | 0.096 | 19.666 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 343 | ILE | 0 | 0.112 | -0.116 | 24.062 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 343 | ILE | 0 | -0.104 | 0.079 | 27.535 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 344 | VAL | 0 | 0.107 | -0.092 | 24.279 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 344 | VAL | 0 | -0.074 | 0.104 | 22.513 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 345 | GLU | 0 | 0.073 | -0.119 | 25.765 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 345 | GLU | -1 | -0.896 | -0.777 | 29.181 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 346 | ILE | 0 | 0.056 | -0.091 | 25.200 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 346 | ILE | 0 | -0.085 | 0.082 | 23.326 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 347 | THR | 0 | -0.004 | -0.068 | 26.191 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 347 | THR | 0 | -0.054 | 0.059 | 30.287 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 348 | PRO | 0 | 0.082 | -0.079 | 28.774 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 349 | LEU | 0 | 0.140 | 0.023 | 24.870 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 349 | LEU | 0 | -0.069 | 0.124 | 21.546 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 350 | ALA | 0 | 0.113 | -0.081 | 24.250 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 350 | ALA | 0 | -0.108 | 0.073 | 25.175 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 351 | HIS | 0 | 0.063 | -0.081 | 25.302 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 351 | HIS | 0 | -0.054 | 0.087 | 29.715 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 352 | GLU | 0 | 0.038 | -0.112 | 27.245 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 352 | GLU | -1 | -0.862 | -0.787 | 26.598 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 353 | LEU | 0 | 0.061 | -0.109 | 22.620 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 353 | LEU | 0 | -0.080 | 0.094 | 20.250 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 354 | ASN | 0 | 0.002 | -0.077 | 23.104 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 354 | ASN | 0 | -0.053 | 0.096 | 24.558 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 355 | LEU | 0 | 0.094 | -0.103 | 21.891 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 355 | LEU | 0 | -0.039 | 0.118 | 19.278 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 356 | LYS | 0 | 0.146 | -0.076 | 23.027 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 356 | LYS | 1 | 0.863 | 1.063 | 23.192 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 357 | PRO | 0 | 0.077 | -0.071 | 23.074 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 358 | SER | 0 | 0.042 | 0.033 | 23.570 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 358 | SER | 0 | -0.035 | 0.058 | 23.651 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 359 | LYS | 0 | 0.079 | -0.069 | 19.749 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 359 | LYS | 1 | 0.794 | 1.015 | 15.355 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 360 | VAL | 0 | 0.094 | -0.075 | 18.664 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 360 | VAL | 0 | -0.061 | 0.106 | 20.838 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 361 | VAL | 0 | 0.092 | -0.085 | 19.611 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 361 | VAL | 0 | -0.129 | 0.059 | 21.909 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 362 | SER | 0 | 0.064 | -0.054 | 18.509 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 362 | SER | 0 | -0.051 | 0.052 | 17.669 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 363 | LEU | 0 | 0.051 | -0.099 | 14.972 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 363 | LEU | 0 | -0.068 | 0.104 | 13.192 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 364 | PHE | 0 | 0.123 | -0.063 | 15.067 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 364 | PHE | 0 | -0.072 | 0.073 | 18.239 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 365 | ARG | 0 | 0.134 | -0.049 | 16.992 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 365 | ARG | 1 | 0.776 | 0.998 | 17.968 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 366 | VAL | 0 | 0.029 | -0.101 | 12.829 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 366 | VAL | 0 | -0.082 | 0.087 | 10.937 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 367 | LEU | 0 | 0.044 | -0.106 | 12.339 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 367 | LEU | 0 | -0.111 | 0.103 | 12.339 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 368 | GLY | 0 | 0.023 | -0.076 | 13.895 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 369 | ALA | 0 | 0.163 | 0.022 | 16.037 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 369 | ALA | 0 | -0.097 | 0.081 | 18.919 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 370 | ILE | 0 | -0.005 | -0.117 | 19.378 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 370 | ILE | 0 | -0.102 | 0.088 | 21.185 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 371 | VAL | 0 | 0.078 | -0.111 | 22.519 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 371 | VAL | 0 | -0.104 | 0.111 | 21.317 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 372 | LYS | 0 | 0.051 | -0.114 | 24.109 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 372 | LYS | 1 | 0.856 | 1.046 | 27.428 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 373 | GLY | 0 | 0.005 | -0.077 | 27.847 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 374 | ALA | 0 | 0.110 | 0.013 | 31.297 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 374 | ALA | 0 | -0.028 | 0.125 | 32.800 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 375 | THR | 0 | -0.033 | -0.103 | 32.969 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 375 | THR | 0 | -0.049 | 0.041 | 33.167 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 376 | VAL | 0 | 0.082 | -0.090 | 35.384 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 376 | VAL | 0 | -0.025 | 0.122 | 39.656 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 377 | ALA | 0 | 0.169 | -0.054 | 37.712 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 377 | ALA | 0 | -0.081 | 0.096 | 36.712 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 378 | GLN | 0 | 0.099 | -0.084 | 34.008 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 378 | GLN | 0 | -0.061 | 0.089 | 29.993 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 379 | ALA | 0 | 0.101 | -0.067 | 35.361 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 379 | ALA | 0 | -0.085 | 0.081 | 37.728 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 380 | GLU | 0 | 0.038 | -0.127 | 37.723 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 380 | GLU | -1 | -0.916 | -0.798 | 40.381 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 381 | ALA | 0 | 0.114 | -0.077 | 36.740 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 381 | ALA | 0 | -0.108 | 0.088 | 36.006 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 382 | PHE | 0 | -0.022 | -0.132 | 35.073 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 382 | PHE | 0 | -0.107 | 0.068 | 30.533 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 383 | GLY | 0 | 0.071 | -0.052 | 36.204 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 384 | ILE | 0 | 0.025 | -0.022 | 37.451 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 384 | ILE | 0 | -0.097 | 0.118 | 34.858 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 385 | PRO | 0 | 0.040 | -0.113 | 38.857 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 386 | LYS | 0 | 0.116 | 0.007 | 39.956 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 386 | LYS | 1 | 0.800 | 1.015 | 41.735 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 387 | SER | 0 | 0.008 | -0.075 | 40.676 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 387 | SER | 0 | -0.033 | 0.072 | 43.861 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 388 | THR | 0 | 0.008 | -0.054 | 39.540 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 388 | THR | 0 | -0.014 | 0.067 | 38.913 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 389 | ALA | 0 | 0.196 | -0.061 | 36.643 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 389 | ALA | 0 | -0.042 | 0.137 | 36.496 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 390 | ALA | 0 | 0.088 | -0.106 | 34.392 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 390 | ALA | 0 | -0.062 | 0.120 | 35.214 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 391 | SER | 0 | -0.058 | -0.156 | 33.063 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 391 | SER | 0 | -0.018 | 0.081 | 34.895 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 392 | TYR | 0 | 0.065 | -0.105 | 32.452 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 392 | TYR | 0 | -0.122 | 0.073 | 31.934 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 393 | LYS | 0 | 0.027 | -0.105 | 28.019 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 393 | LYS | 1 | 0.803 | 1.017 | 27.107 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 394 | ILE | 0 | 0.114 | -0.107 | 27.456 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 394 | ILE | 0 | -0.083 | 0.124 | 27.323 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 395 | ALA | 0 | 0.102 | -0.092 | 22.851 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 395 | ALA | 0 | -0.043 | 0.101 | 21.885 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 396 | THR | 0 | -0.048 | -0.091 | 23.468 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 396 | THR | 0 | -0.038 | 0.047 | 24.980 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 397 | MET | 0 | 0.095 | -0.085 | 20.819 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 397 | MET | 0 | -0.035 | 0.145 | 16.626 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 398 | LYS | 0 | 0.033 | -0.085 | 21.064 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 398 | LYS | 1 | 0.872 | 1.036 | 22.935 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 399 | VAL | 0 | -0.058 | -0.123 | 20.973 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 399 | VAL | 0 | 0.094 | 0.066 | 20.810 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |