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: 2266R
Calculation Name: 4JPP-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 4JPP
Chain ID: A
UniProt ID: P03646
Base Structure: X-ray
Registration Date: 2023-06-20
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 | OptH |
| 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 | 127 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -651541.707279 |
|---|---|
| FMO2-HF: Nuclear repulsion | 598830.562658 |
| FMO2-HF: Total energy | -52711.144621 |
| FMO2-MP2: Total energy | -52860.468829 |
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:144:VAL)
Summations of interaction energy for
fragment #1(A:144:VAL)
| 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. |
| -1.236 | 0.619 | -0.025 | -0.653 | -1.177 | 0 |
Interaction energy analysis for fragmet #1(A:144:VAL)
| 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]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | A | 146 | ALA | 0 | 0.085 | 0.044 | 3.788 | -1.054 | 0.519 | -0.025 | -0.626 | -0.922 | 0.000 |
| 4 | A | 147 | GLY | 0 | 0.018 | 0.020 | 6.141 | 0.441 | 0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 148 | PHE | 0 | 0.008 | -0.005 | 5.459 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 149 | GLU | -1 | -0.914 | -0.965 | 3.829 | -0.551 | -0.269 | 0.000 | -0.027 | -0.255 | 0.000 |
| 7 | A | 150 | ASN | 0 | 0.026 | 0.011 | 7.134 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 151 | GLN | 0 | 0.006 | 0.001 | 10.304 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 152 | LYS | 1 | 0.860 | 0.950 | 7.620 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 153 | GLU | -1 | -0.908 | -0.945 | 11.080 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 154 | LEU | 0 | -0.014 | -0.036 | 12.594 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 155 | THR | 0 | -0.025 | -0.019 | 14.875 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 156 | LYS | 1 | 0.836 | 0.905 | 14.145 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 157 | MET | 0 | 0.031 | 0.026 | 16.236 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 158 | GLN | 0 | -0.042 | -0.015 | 18.609 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 159 | LEU | 0 | -0.011 | -0.014 | 18.059 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 160 | ASP | -1 | -0.820 | -0.895 | 19.487 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 161 | ASN | 0 | 0.004 | 0.016 | 21.767 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 162 | GLN | 0 | -0.024 | -0.026 | 24.151 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 163 | LYS | 1 | 0.840 | 0.929 | 24.376 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 164 | GLU | -1 | -0.878 | -0.955 | 25.754 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 165 | ILE | 0 | 0.046 | 0.010 | 27.541 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 166 | ALA | 0 | -0.034 | -0.012 | 29.419 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 167 | GLU | -1 | -0.913 | -0.957 | 29.092 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 168 | MET | 0 | 0.018 | 0.038 | 30.945 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 169 | GLN | 0 | -0.026 | -0.013 | 33.794 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 170 | ASN | 0 | -0.023 | -0.024 | 33.147 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 171 | GLU | -1 | -0.958 | -0.971 | 35.764 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 172 | THR | 0 | 0.021 | 0.008 | 37.524 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 173 | GLN | 0 | -0.034 | -0.026 | 39.424 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 174 | LYS | 1 | 0.920 | 0.963 | 36.735 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 175 | GLU | -1 | -0.898 | -0.932 | 41.705 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 176 | ILE | 0 | -0.018 | -0.015 | 43.367 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 177 | ALA | 0 | 0.014 | 0.008 | 45.191 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 178 | GLY | 0 | -0.005 | 0.002 | 46.200 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 179 | ILE | 0 | 0.036 | 0.019 | 47.309 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 180 | GLN | 0 | -0.003 | 0.006 | 49.001 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 181 | SER | 0 | -0.044 | -0.012 | 50.587 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 182 | ALA | 0 | 0.031 | 0.002 | 52.050 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 183 | THR | 0 | -0.003 | -0.027 | 53.754 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 184 | SER | 0 | -0.022 | 0.006 | 55.421 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 185 | ARG | 1 | 0.925 | 0.961 | 55.547 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 186 | GLN | 0 | -0.038 | -0.013 | 58.049 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 187 | ASN | 0 | 0.072 | 0.029 | 59.883 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 188 | THR | 0 | -0.036 | -0.012 | 60.678 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 189 | LYS | 1 | 0.880 | 0.925 | 58.948 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 190 | ASP | -1 | -0.855 | -0.925 | 64.130 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 191 | GLN | 0 | -0.063 | -0.032 | 64.116 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 192 | VAL | 0 | -0.060 | -0.024 | 66.443 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 193 | TYR | 0 | 0.030 | 0.021 | 68.761 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 194 | ALA | 0 | 0.034 | 0.010 | 70.318 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 195 | GLN | 0 | 0.002 | -0.001 | 70.379 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 196 | ASN | 0 | 0.020 | -0.003 | 68.763 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 197 | GLU | -1 | -0.904 | -0.943 | 73.219 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 198 | MET | 0 | -0.035 | -0.024 | 75.678 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 199 | LEU | 0 | 0.012 | 0.033 | 74.127 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 200 | ALA | 0 | 0.011 | 0.006 | 77.563 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 201 | TYR | 0 | -0.050 | -0.033 | 79.299 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 202 | GLN | 0 | 0.012 | -0.006 | 79.075 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 203 | GLN | 0 | -0.004 | 0.005 | 77.313 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 204 | LYS | 1 | 0.948 | 0.958 | 82.551 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 205 | GLU | -1 | -0.898 | -0.936 | 85.529 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 206 | SER | 0 | -0.043 | -0.027 | 84.925 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 207 | THR | 0 | 0.015 | 0.008 | 85.669 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 208 | ALA | 0 | -0.003 | -0.003 | 88.143 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 209 | ARG | 1 | 0.940 | 0.968 | 86.096 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 210 | VAL | 0 | 0.015 | 0.017 | 88.636 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 211 | ALA | 0 | 0.024 | 0.010 | 91.703 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 212 | SER | 0 | -0.015 | -0.002 | 94.450 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 213 | ILE | 0 | 0.016 | 0.005 | 92.102 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 214 | MET | 0 | -0.014 | -0.013 | 94.463 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 215 | GLU | -1 | -0.849 | -0.923 | 97.218 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 216 | ASN | 0 | -0.034 | -0.013 | 98.158 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 217 | THR | 0 | -0.060 | -0.020 | 98.348 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 218 | ASN | 0 | -0.030 | -0.030 | 100.929 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 219 | LEU | 0 | -0.020 | 0.003 | 103.498 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 220 | SER | 0 | 0.044 | 0.017 | 103.672 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 221 | LYS | 1 | 0.928 | 0.965 | 101.477 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 222 | GLN | 0 | 0.027 | 0.007 | 106.909 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 223 | GLN | 0 | 0.001 | -0.003 | 107.390 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 224 | GLN | 0 | 0.034 | 0.017 | 106.343 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 225 | VAL | 0 | 0.019 | 0.015 | 110.912 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 226 | SER | 0 | -0.041 | -0.034 | 113.304 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 227 | GLU | -1 | -0.902 | -0.945 | 112.465 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 228 | ILE | 0 | 0.002 | 0.015 | 113.623 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 229 | MET | 0 | -0.032 | -0.021 | 117.029 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 230 | ARG | 1 | 0.919 | 0.942 | 114.459 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 231 | GLN | 0 | 0.011 | 0.017 | 115.534 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 232 | MET | 0 | -0.004 | 0.003 | 120.521 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 233 | LEU | 0 | -0.018 | -0.001 | 123.257 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 234 | THR | 0 | 0.035 | 0.014 | 122.581 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 235 | GLN | 0 | 0.005 | 0.016 | 124.964 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 236 | ALA | 0 | -0.025 | -0.016 | 126.729 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 237 | GLN | 0 | -0.008 | -0.018 | 126.561 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 238 | THR | 0 | 0.000 | 0.000 | 127.483 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 239 | ALA | 0 | -0.030 | -0.013 | 130.100 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 240 | GLY | 0 | 0.018 | 0.007 | 132.816 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 241 | GLN | 0 | 0.008 | 0.002 | 132.442 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 242 | TYR | 0 | -0.013 | -0.011 | 131.199 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 243 | PHE | 0 | 0.022 | 0.012 | 136.210 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 244 | THR | 0 | -0.025 | -0.007 | 137.045 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 245 | ASN | 0 | 0.012 | -0.003 | 135.512 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 246 | ASP | -1 | -0.939 | -0.963 | 139.571 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 247 | GLN | 0 | -0.023 | -0.014 | 142.243 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 248 | ILE | 0 | 0.017 | 0.011 | 138.880 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 249 | LYS | 1 | 0.954 | 0.980 | 142.919 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 250 | GLU | -1 | -0.859 | -0.932 | 145.706 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 251 | MET | 0 | -0.028 | -0.012 | 146.150 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 252 | THR | 0 | 0.005 | -0.001 | 146.077 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 253 | ARG | 1 | 0.882 | 0.949 | 148.661 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 254 | LYS | 1 | 0.924 | 0.997 | 151.382 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 255 | VAL | 0 | 0.049 | 0.030 | 149.206 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 256 | SER | 0 | -0.073 | -0.062 | 152.420 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 257 | ALA | 0 | 0.045 | 0.011 | 154.340 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 258 | GLU | -1 | -0.924 | -0.977 | 153.595 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 259 | VAL | 0 | -0.042 | -0.012 | 154.351 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 260 | ASP | -1 | -0.885 | -0.937 | 157.384 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 261 | LEU | 0 | -0.070 | -0.033 | 160.267 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 262 | VAL | 0 | 0.038 | 0.012 | 158.198 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 263 | HIS | 0 | 0.027 | 0.019 | 158.816 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 264 | GLN | 0 | -0.032 | -0.020 | 162.695 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 265 | GLN | 0 | -0.019 | -0.009 | 162.737 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 266 | THR | 0 | -0.023 | -0.017 | 163.213 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 267 | GLN | 0 | -0.085 | -0.059 | 165.810 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 268 | ASN | 0 | 0.001 | -0.004 | 168.558 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 269 | GLN | 0 | -0.035 | 0.010 | 167.908 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 270 | ARG | 1 | 0.899 | 0.965 | 166.777 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |