LW1sidechains Leu-Trp, 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 -5.279000000 -0.132000000 2.886000000 H -6.144000000 -0.762000000 3.126000000 H -4.389000000 -0.769000000 2.883000000 H -5.413000000 0.256000000 1.871000000 C -5.142000000 1.015000000 3.895000000 H -6.063000000 1.611000000 3.886000000 H -5.058000000 0.597000000 4.907000000 C -3.975000000 1.916000000 3.636000000 C -4.009000000 3.185000000 3.132000000 H -4.856000000 3.782000000 2.822000000 N -2.735000000 3.704000000 3.070000000 H -2.493000000 4.623000000 2.732000000 C -1.851000000 2.765000000 3.532000000 C -2.600000000 1.621000000 3.897000000 C -1.925000000 0.500000000 4.405000000 H -2.468000000 -0.395000000 4.696000000 C -0.531000000 0.554000000 4.535000000 H 0.008000000 -0.302000000 4.929000000 C 0.183000000 1.713000000 4.161000000 H 1.264000000 1.724000000 4.273000000 C -0.455000000 2.821000000 3.660000000 H 0.102000000 3.711000000 3.373000000 C -1.191000000 -1.885000000 1.339000000 H -1.078000000 -2.539000000 2.211000000 H -1.254000000 -2.525000000 0.449000000 H -2.146000000 -1.360000000 1.443000000 C -0.010000000 -0.909000000 1.242000000 H 0.004000000 -0.274000000 2.135000000 H 0.924000000 -1.490000000 1.260000000 C 0.000000000 0.000000000 0.000000000 C -1.257000000 0.874000000 0.000000000 H -1.291000000 1.490000000 0.906000000 H -1.272000000 1.548000000 -0.867000000 H -2.173000000 0.276000000 -0.037000000 H 0.001000000 -0.629000000 -0.903000000 C 1.258000000 0.875000000 0.000000000 H 2.169000000 0.266000000 0.028000000 H 1.304000000 1.508000000 -0.895000000 H 1.265000000 1.533000000 0.878000000 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 | -4.04 |
| RI-MP2/aug-cc-pVDZ ( ) | yes | -4.38 | |
| RI-MP2/aug-cc-pVTZ | yes | -4.74 | |
| SCS(MI)-MP2/cc-pVTZ (SCS scaling factors: cPS = 1,75, cAS = 0,17) | yes | SCS scaling factors: cPS = 1,75, cAS = 0,17 | -3.88 |
| 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 | -3.97 |
| 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 | -3.91 |
| 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 | -3.58 |
| DFT TPSS/TZVP | no | 1 | |
| OPLS-AA/L (Force-field) | no | Force-field | -3.46 |
| AMBER ff03 (Force-field) | no | Force-field | -3.51 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order electrostatics) | no | first-order electrostatics | -2.42 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order repulsion) | no | first-order repulsion | 6 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order induction) | no | second-order induction | -0.25 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order dispersion) | no | second-order dispersion | -6.56 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (estimate of higher-order terms) | no | estimate of higher-order terms | -0.55 |