| Retro-enantiomeric [gammaCONH]-achatin-I
(gamma-reach)
H-D-Asp-[gammaCONH]-D-Ala-L-Phe-Gly-OH REMA Input SHELXS/L INS file: dafg.pdb REMA Parameters were exchanged from INS file to PDB format at 26-FEB-98 REMA TITL RE-achatin: D-Asp-D-Ala-L-Phe-Gly C18H24N4O7 P212121 Z=4 REMA CELL 1.5418 16.5173 23.5331 5.1124 90. 90. 90. REMA ZERR 4 .0025 .0050 .0006 .00 .00 .00 REMA LATT -1 REMA SYMM 0.5-X,-Y,0.5+Z REMA SYMM -X,0.5+Y,0.5-Z REMA SYMM 0.5+X,0.5-Y,-Z REMA SFAC C H N O REMA UNIT 72 96 16 28 REMA WGHT 0.049100 2.359600 REMA FVAR 35.10552 REMA REM RE-achatin: REMA REM D-Asp-[gamma]-D-Ala-L-Phe-Gly C18H24N4O7 P212121 Z=4 REMA ATOM 1 N ASP 1 11.3025 10.0046 4.0884 1.00 3.15 ATOM 2 HA ASP 1 11.7370 9.4784 3.5170 1.00 3.95 ATOM 3 HB ASP 1 11.1247 9.5507 4.8331 1.00 3.95 ATOM 4 HC ASP 1 11.8076 10.7106 4.2847 1.00 3.95 ATOM 5 CA ASP 1 10.0354 10.4600 3.4740 1.00 2.83 ATOM 6 HA ASP 1 9.5875 11.0229 4.1395 1.00 3.95 ATOM 7 C ASP 1 10.3671 11.3615 2.2929 1.00 3.84 ATOM 8 O ASP 1 9.3990 11.7098 1.5939 1.00 5.00 ATOM 9 OT ASP 1 11.5309 11.6882 2.1296 1.00 9.00 ATOM 10 CB ASP 1 9.1010 9.3224 3.1740 1.00 3.02 ATOM 11 H1 ASP 1 8.2760 9.6855 2.8159 1.00 3.95 ATOM 12 H2 ASP 1 8.8860 8.8708 4.0051 1.00 3.95 ATOM 13 CG ASP 1 9.6435 8.3067 2.1998 1.00 2.57 ATOM 14 OG ASP 1 10.5765 8.5731 1.4283 1.00 3.47 ATOM 15 N ALA 2 9.0784 7.1013 2.2113 1.00 2.79 ATOM 16 H ALA 2 8.3962 6.9585 2.7153 1.00 3.95 ATOM 17 CA ALA 2 9.5932 6.0268 1.3890 1.00 2.76 ATOM 18 HA ALA 2 9.5262 6.2765 0.4438 1.00 3.95 ATOM 19 CB ALA 2 8.8069 4.7405 1.6345 1.00 3.71 ATOM 20 H1 ALA 2 8.9307 4.4583 2.5437 1.00 3.95 ATOM 21 H2 ALA 2 9.1215 4.0550 1.0409 1.00 3.95 ATOM 22 H3 ALA 2 7.8741 4.9003 1.4732 1.00 3.95 ATOM 23 C ALA 2 11.0344 5.7600 1.7387 1.00 2.50 ATOM 24 O ALA 2 11.4275 5.7414 2.9126 1.00 3.27 ATOM 25 N PHE 3 11.8441 5.4806 0.7179 1.00 2.43 ATOM 26 H PHE 3 11.5638 5.6265 -0.0819 1.00 3.95 ATOM 27 CA PHE 3 13.1730 4.9427 0.8980 1.00 2.59 ATOM 28 HA PHE 3 13.1906 4.5452 1.7937 1.00 3.95 ATOM 29 CB PHE 3 13.4330 3.8011 -0.0838 1.00 3.12 ATOM 30 H1 PHE 3 13.4130 4.1442 -0.9909 1.00 3.95 ATOM 31 H2 PHE 3 14.3146 3.4302 0.0779 1.00 3.95 ATOM 32 CG PHE 3 12.3967 2.7171 0.0661 1.00 3.35 ATOM 33 CD1 PHE 3 11.3195 2.6458 -0.7613 1.00 4.61 ATOM 34 H3 PHE 3 11.2620 3.2266 -1.4854 1.00 3.95 ATOM 35 CD2 PHE 3 12.4801 1.8292 1.1125 1.00 5.66 ATOM 36 H4 PHE 3 13.2157 1.8549 1.6810 1.00 3.95 ATOM 37 CZ PHE 3 10.3869 0.8648 0.4873 1.00 7.39 ATOM 38 HZ PHE 3 9.7056 0.2492 0.6340 1.00 3.95 ATOM 39 CE2 PHE 3 11.4769 0.8947 1.3282 1.00 7.79 ATOM 40 H5 PHE 3 11.5403 0.2937 2.0349 1.00 3.95 ATOM 41 CE1 PHE 3 10.3035 1.7236 -0.5467 1.00 6.30 ATOM 42 H6 PHE 3 9.5680 1.6991 -1.1152 1.00 3.95 ATOM 43 C PHE 3 14.2718 5.9939 0.8747 1.00 2.61 ATOM 44 O PHE 3 15.4508 5.6585 0.9487 1.00 3.97 ATOM 45 N GLY 4 13.8679 7.2600 0.7949 1.00 3.19 ATOM 46 H GLY 4 13.0310 7.4089 0.6652 1.00 3.95 ATOM 47 CA GLY 4 14.7559 8.4081 0.9138 1.00 3.39 ATOM 48 H1 GLY 4 14.5942 9.0054 0.1759 1.00 3.95 ATOM 49 H2 GLY 4 15.6683 8.1032 0.8772 1.00 3.95 ATOM 50 C GLY 4 14.5331 9.1379 2.1936 1.00 2.75 ATOM 51 O GLY 4 13.6689 8.8501 2.9938 1.00 4.32 ATOM 52 OT GLY 4 15.3961 10.1150 2.3439 1.00 4.33 ATOM 53 HT GLY 4 15.1685 10.5861 2.9754 1.00 3.95 END |