[Leu]Ascidiacyclamide PDB
REMA Input SHELXS/L INS file: LASC_WHOLE.pdb
REMA Parameters were exchanged from INS file to PDB format at 20-FEB-97
REMA TITL [Leu]ASCIDIACYCLAMIDE C2
REMA Two-fold axis is located at the center of molecule. Crystallographically
REMA indepedent molecule is a half of the chemical structure.
REMA This file contains the symmetry-translated moiety to show the whole moelcule.
REMA Symmetries are (1-x,y,1-z) & (1-x,y,2-z).
REMA
REMA [Leu]ASC has no C2-symmetry because of substitution of one Ile residue
REMA for Leu. In the original structure, the molecule was disordered and
REAM the positions of Ile and Leu were not determined. However, it is defined
REMA in this file for the clarity of structre.
REMA
REMA CELL 1.5418 16.045 13.006 12.791 90.000 100.63 90.000
REMA ZERR 2 0.0029 0.0016 0.0015 0.00 0.013 0.00
REMA LATT -7
REMA SYMM -X,Y,-Z
REMA SFAC C H O N S
REMA UNIT 96 128 12 16 4
REMA WGHT 0.1433 0.2227
REMA FVAR 14.95829
REMA
ATOM 1 S3 ASC 1 8.8468 12.4025 11.6870 1.00 8.61
ATOM 2 N1 ASC 1 9.4034 11.4098 6.9607 1.00 7.02
ATOM 4 C1 ASC 1 9.8413 10.9936 8.1397 1.00 7.75
ATOM 5 O1 ASC 1 10.6282 10.0954 8.2719 1.00 11.97
ATOM 6 C2 ASC 1 9.2942 11.7071 9.3365 1.00 6.92
ATOM 7 N2 ASC 1 8.3514 12.7095 9.2165 1.00 5.87
ATOM 8 C3 ASC 1 9.6900 11.4246 10.5865 1.00 8.98
ATOM 10 C4 ASC 1 8.0156 13.1701 10.3792 1.00 5.61
ATOM 11 C5 ASC 1 7.0097 14.2619 10.5872 1.00 5.52
ATOM 13 C6 ASC 1 7.5569 15.6506 10.2841 1.00 6.71
ATOM 15 C7 ASC 1 8.8198 15.9180 11.1298 1.00 9.37
ATOM 19 C8 ASC 1 6.4682 16.7041 10.4903 1.00 10.40
ATOM 23 N2 ASC 1 5.8684 13.9655 9.7296 1.00 5.23
ATOM 24 H2 ASC 1 6.0209 13.7887 8.9019 1.00 3.95
ATOM 25 C9 ASC 1 4.6053 13.9515 10.1482 1.00 5.34
ATOM 26 O9 ASC 1 4.2506 14.1997 11.2798 1.00 8.12
ATOM 27 C10 ASC 1 3.5784 13.6785 9.0622 1.00 5.46
ATOM 29 N10 ASC 1 4.1507 12.9831 7.9095 1.00 5.48
ATOM 30 C11 ASC 1 2.4340 12.7879 9.5345 1.00 6.85
ATOM 32 O11 ASC 1 2.5666 11.6180 8.7087 1.00 7.31
ATOM 33 C12 ASC 1 1.0662 13.4174 9.3068 1.00 11.87
ATOM 37 C13 ASC 1 3.5295 11.8922 7.8303 1.00 5.46
ATOM 38 C14 ASC 1 3.8159 10.8159 6.8282 1.00 6.71
ATOM 40 C15 ASC 1 4.8821 9.8002 7.3423 1.00 9.91
ATOM 41 C16 ASC 1 4.3715 8.8914 8.4458 1.00 17.07
ATOM 42 C17 ASC 1 5.7004 8.1963 8.7970 1.00 39.24
ATOM 50 C18 ASC 1 3.4004 7.9021 7.8914 0.50 14.52
ATOM 54 S3 ASC 2 4.8387 12.4025 0.8845 1.00 8.61
ATOM 55 N1 ASC 2 4.2821 11.4098 5.6108 1.00 7.02
ATOM 57 C1 ASC 2 3.8442 10.9936 4.4318 1.00 7.75
ATOM 58 O1 ASC 2 3.0573 10.0954 4.2996 1.00 11.97
ATOM 59 C2 ASC 2 4.3913 11.7071 3.2350 1.00 6.92
ATOM 60 N2 ASC 2 5.3341 12.7095 3.3550 1.00 5.87
ATOM 61 C3 ASC 2 3.9955 11.4246 1.9850 1.00 8.98
ATOM 63 C4 ASC 2 5.6699 13.1701 2.1923 1.00 5.61
ATOM 64 C5 ASC 2 6.6758 14.2619 1.9843 1.00 5.52
ATOM 65 H5 ASC 2 6.9724 14.2397 1.0506 1.00 3.95
ATOM 66 C6 ASC 2 6.1286 15.6506 2.2874 1.00 6.71
ATOM 68 C7 ASC 2 4.8657 15.9180 1.4417 1.00 9.37
ATOM 72 C8 ASC 2 7.2173 16.7041 2.0812 1.00 10.40
ATOM 76 N2 ASC 2 7.8171 13.9655 2.8419 1.00 5.23
ATOM 77 H2 ASC 2 7.6646 13.7887 3.6696 1.00 3.95
ATOM 78 C9 ASC 2 9.0802 13.9515 2.4233 1.00 5.34
ATOM 79 O9 ASC 2 9.4349 14.1997 1.2917 1.00 8.12
ATOM 80 C10 ASC 2 10.1071 13.6785 3.5093 1.00 5.46
ATOM 82 N10 ASC 2 9.5348 12.9831 4.6620 1.00 5.48
ATOM 83 C11 ASC 2 11.2515 12.7879 3.0370 1.00 6.85
ATOM 85 O11 ASC 2 11.1189 11.6180 3.8628 1.00 7.31
ATOM 86 C12 ASC 2 12.6192 13.4174 3.2647 1.00 11.87
ATOM 90 C13 ASC 2 10.1560 11.8922 4.7412 1.00 5.46
ATOM 91 C14 ASC 2 9.8696 10.8159 5.7433 1.00 6.71
ATOM 93 C15 ASC 2 8.8034 9.8002 5.2292 1.00 9.91
ATOM 94 C16 ASC 2 9.3140 8.8914 4.1257 1.00 17.07
ATOM 95 C17 ASC 2 7.9851 8.1963 3.7745 1.00 39.24
ATOM 99 C18 ASC 2 7.5682 10.2161 4.5337 0.50 10.46
ATOM 107 C1B BEN 3 6.8427 15.2484 6.2857 0.50 8.39
ATOM 108 C2B BEN 3 5.6948 15.9426 6.6332 1.00 9.22
ATOM 109 C3B BEN 3 5.7057 17.3012 6.6724 1.00 10.94
ATOM 110 C4B BEN 3 6.8427 18.0002 6.2857 0.50 13.64
ATOM 111 C5B BEN 3 7.9907 15.9426 5.9383 1.00 9.22
ATOM 112 C6B BEN 3 7.9798 17.3012 5.8990 1.00 10.94
ATOM 113 C1'B BEN 4 5.6630 7.0976 12.5715 0.50 18.81
ATOM 114 C2'B BEN 4 6.8184 7.8897 12.6263 1.00 18.75
ATOM 115 C3'B BEN 4 6.7497 9.1965 12.6631 1.00 19.61
ATOM 116 C4'B BEN 4 5.6630 9.8872 12.5715 0.50 18.37
ATOM 117 C5'B BEN 4 4.5076 7.8897 12.5167 1.00 18.75
ATOM 118 C6'B BEN 4 4.5763 9.1965 12.4798 1.00 19.61
END