YP1sidechains Tyr-Pro, aromatic-ringFrom 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:
33
N 3.513000000 0.123000000 -2.950000000 H 4.145000000 -0.486000000 -3.457000000 C 2.353000000 0.514000000 -3.776000000 H 1.467000000 -0.074000000 -3.519000000 H 2.550000000 0.377000000 -4.851000000 C 4.230000000 1.332000000 -2.433000000 H 5.301000000 1.278000000 -2.659000000 H 4.130000000 1.372000000 -1.339000000 C 2.161000000 2.008000000 -3.444000000 H 1.702000000 2.556000000 -4.274000000 H 1.492000000 2.103000000 -2.583000000 C 3.544000000 2.525000000 -3.091000000 H 4.084000000 2.811000000 -4.003000000 H 3.512000000 3.408000000 -2.443000000 C -0.051000000 -2.049000000 -1.514000000 H -0.107000000 -3.144000000 -1.517000000 H -0.926000000 -1.666000000 -2.051000000 H 0.844000000 -1.755000000 -2.073000000 C 0.000000000 -1.514000000 -0.093000000 H -0.858000000 -1.902000000 0.471000000 H 0.898000000 -1.896000000 0.407000000 C 0.000000000 0.000000000 0.000000000 C -1.211000000 0.747000000 0.000000000 H -2.164000000 0.223000000 -0.024000000 C 1.169000000 0.717000000 0.000000000 H 2.121000000 0.190000000 -0.042000000 C -1.211000000 2.140000000 0.114000000 H -2.146000000 2.691000000 0.154000000 C 1.180000000 2.098000000 0.093000000 H 2.127000000 2.635000000 0.122000000 C -0.020000000 2.807000000 0.144000000 O 0.020000000 4.220000000 0.275000000 H 0.956000000 4.475000000 0.309000000 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 | -3.79 |
| RI-MP2/aug-cc-pVDZ ( ) | yes | -3.78 | |
| RI-MP2/aug-cc-pVTZ | yes | -4.11 | |
| SCS(MI)-MP2/cc-pVTZ (SCS scaling factors: cPS = 1,75, cAS = 0,17) | yes | SCS scaling factors: cPS = 1,75, cAS = 0,17 | -3.32 |
| 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 | -4.06 |
| 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 | -4.09 |
| 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 | -3.34 |
| DFT TPSS/TZVP | no | 0.44 | |
| OPLS-AA/L (Force-field) | no | Force-field | -3.05 |
| AMBER ff03 (Force-field) | no | Force-field | -3.09 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order electrostatics) | no | first-order electrostatics | -2.25 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order repulsion) | no | first-order repulsion | 5 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order induction) | no | second-order induction | -0.28 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order dispersion) | no | second-order dispersion | -5.61 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (estimate of higher-order terms) | no | estimate of higher-order terms | -0.44 |