LY1sidechains Leu-Tyr, aliphatic-aromaticFrom Dataset: SCAI - Representative Amino Acid Side Chain Interactions in Proteins Dataset reference: K. Berka, R. Laskowski, K. E. Riley, P. Hobza, and J. Vondrasek; J Chem Theory Comput 2009, 5 (4), 982-992 Optimization level: DFT TPSS/TZVP (heavy atoms from crystal structure, truncated at Cα atom, hydrogen optimization only, RI (Resolution) Tags: Side Chain Atlas, Structure:
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C -2.810000000 0.275000000 4.347000000 H -2.025000000 -0.087000000 3.686000000 C -4.021000000 0.685000000 3.789000000 C -4.293000000 0.537000000 2.321000000 C -5.298000000 -0.599000000 1.985000000 H -5.459000000 -0.664000000 0.903000000 H -6.268000000 -0.420000000 2.463000000 H -4.924000000 -1.565000000 2.340000000 H -3.355000000 0.344000000 1.794000000 H -4.688000000 1.479000000 1.918000000 C -5.048000000 1.120000000 4.625000000 H -6.003000000 1.432000000 4.211000000 C -4.823000000 1.202000000 6.001000000 H -5.608000000 1.551000000 6.671000000 C -3.602000000 0.774000000 6.535000000 O -3.448000000 0.789000000 7.903000000 H -4.268000000 1.123000000 8.300000000 C -2.563000000 0.323000000 5.722000000 H -1.624000000 -0.004000000 6.155000000 C -1.061000000 -2.280000000 0.934000000 H -0.941000000 -2.993000000 1.755000000 H -0.869000000 -2.803000000 -0.009000000 H -2.099000000 -1.933000000 0.930000000 C -0.039000000 -1.082000000 1.120000000 H -0.240000000 -0.591000000 2.083000000 H 0.962000000 -1.526000000 1.208000000 C 0.000000000 0.000000000 0.000000000 C -1.289000000 0.819000000 0.000000000 H -1.429000000 1.342000000 0.954000000 H -1.282000000 1.578000000 -0.792000000 H -2.156000000 0.174000000 -0.171000000 H 0.023000000 -0.551000000 -0.954000000 C 1.339000000 0.851000000 0.000000000 H 2.201000000 0.185000000 -0.105000000 H 1.333000000 1.555000000 -0.838000000 H 1.450000000 1.421000000 0.930000000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS (aug-cc-pVDZ to aug-cc-pVTZ extrapolation at RI-MP2 level, CCSD(T) correction in 6-31G*(0,25,0,15) ba) | yes | aug-cc-pVDZ to aug-cc-pVTZ extrapolation at RI-MP2 level, CCSD(T) correction in 6-31G*(0,25,0,15) ba | -1.72 |
| RI-MP2/aug-cc-pVDZ ( ) | yes | -1.43 | |
| RI-MP2/aug-cc-pVTZ | yes | -1.66 | |
| SCS(MI)-MP2/cc-pVTZ (SCS scaling factors: cPS = 1,75, cAS = 0,17) | yes | SCS scaling factors: cPS = 1,75, cAS = 0,17 | -1.21 |
| DFT-D TPSS/TZVP (counterpoise correction is included in parametrization of empirical dispersion term) | no | counterpoise correction is included in parametrization of empirical dispersion term | -2.07 |
| RI-DFT-D TPSS/TZVP (counterpoise correction is included in parametrization of empirical dispersion term) | no | counterpoise correction is included in parametrization of empirical dispersion term | -1.88 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (The ionization potentials were calculated at the PBE0|TZVP level, HOMO calculated at aug-cc-pVDZ lev) | no | The ionization potentials were calculated at the PBE0|TZVP level, HOMO calculated at aug-cc-pVDZ lev | -1.34 |
| DFT TPSS/TZVP | no | 0.96 | |
| OPLS-AA/L (Force-field) | no | Force-field | -1.86 |
| AMBER ff03 (Force-field) | no | Force-field | -1.57 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order electrostatics) | no | first-order electrostatics | -1.12 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order repulsion) | no | first-order repulsion | 3 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order induction) | no | second-order induction | -0.09 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order dispersion) | no | second-order dispersion | -3.7 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (estimate of higher-order terms) | no | estimate of higher-order terms | -0.22 |