C-Ala
C-Ala PDB coordinates
REMA Input SHELXS/L INS file: cala2.pdb
REMA Parameters were exchanged from INS file to PDB format at 12-FEB-99
REMA TITL C-Ala: C10H14N4O4 P1 Z=2 from water&MeOH
REMA CELL 1.5418 8.5334 8.9472 8.4239 103.268 101.153 105.209
REMA ZERR 2 .0079 .0039 .0032 .040 .068 .047
REMA LATT -1
REMA SFAC C H N O
REMA UNIT 20 28 8 8
REMA WGHT 0.114900 0.094400
REMA FVAR 262.43616
REMA REM C-Ala: C10H14N4O4 P1 Z=2 from water&MeOH
REMA REM 328 parameters refined using 3 restraints
REMA
ATOM 1 N1 A 1 6.681 2.007 1.704 1.00 2.82
ATOM 2 C4 A 1 7.930 -0.441 1.553 1.00 2.96
ATOM 3 C2 A 1 6.457 1.211 0.575 1.00 2.67
ATOM 4 O2 A 1 5.729 1.542 -0.324 1.00 3.76
ATOM 5 N3 A 1 7.123 0.003 0.566 1.00 2.75
ATOM 6 H3 A 1 7.016 -0.505 -0.119 1.00 3.95
ATOM 7 N4 A 1 8.438 -1.638 1.470 1.00 3.34
ATOM 8 H4A A 1 8.258 -2.135 0.792 1.00 3.95
ATOM 9 H4B A 1 8.953 -1.931 2.093 1.00 3.95
ATOM 10 C5 A 1 8.177 0.434 2.645 1.00 3.13
ATOM 11 H5 A 1 8.764 0.198 3.327 1.00 3.95
ATOM 12 C6 A 1 7.537 1.609 2.659 1.00 3.02
ATOM 13 H6 A 1 7.695 2.185 3.373 1.00 3.95
ATOM 14 C7 A 1 5.998 3.313 1.760 1.00 3.51
ATOM 15 H7A A 1 6.089 3.753 0.901 1.00 3.95
ATOM 16 H7B A 1 6.434 3.869 2.425 1.00 3.95
ATOM 17 C8 A 1 4.537 3.199 2.099 1.00 3.86
ATOM 18 H8A A 1 4.143 2.508 1.544 1.00 3.95
ATOM 19 H8B A 1 4.101 4.037 1.876 1.00 3.95
ATOM 20 C9 A 1 4.247 2.875 3.561 1.00 3.08
ATOM 21 O9 A 1 5.153 2.562 4.341 1.00 4.51
ATOM 22 N10 A 1 2.972 2.957 3.912 1.00 3.12
ATOM 23 H10 A 1 2.409 3.228 3.320 1.00 3.95
ATOM 24 C10 A 1 2.459 2.619 5.235 1.00 3.07
ATOM 25 H10A A 1 1.500 2.820 5.215 1.00 3.95
ATOM 26 C12 A 1 2.573 1.134 5.550 1.00 4.29
ATOM 27 H12A A 1 2.162 0.625 4.848 1.00 3.95
ATOM 28 H12B A 1 2.131 0.948 6.381 1.00 3.95
ATOM 29 H12C A 1 3.500 0.892 5.620 1.00 3.95
ATOM 30 C11 A 1 3.067 3.532 6.322 1.00 2.90
ATOM 31 O11T A 1 2.935 4.777 6.151 1.00 3.26
ATOM 32 O11 A 1 3.608 3.013 7.298 1.00 4.71
ATOM 33 N1 B 2 -0.272 -1.939 6.615 1.00 2.66
ATOM 34 C2 B 2 -0.022 -1.112 7.705 1.00 2.70
ATOM 35 O2 B 2 0.699 -1.434 8.619 1.00 3.69
ATOM 36 N3 B 2 -0.688 0.103 7.674 1.00 2.48
ATOM 37 H3 B 2 -0.561 0.638 8.335 1.00 3.95
ATOM 38 C4 B 2 -1.521 0.517 6.694 1.00 2.64
ATOM 39 N4 B 2 -2.051 1.692 6.757 1.00 3.70
ATOM 40 H4A B 2 -1.875 2.209 7.422 1.00 3.95
ATOM 41 H4B B 2 -2.581 1.959 6.135 1.00 3.95
ATOM 42 C5 B 2 -1.780 -0.399 5.638 1.00 3.00
ATOM 43 H5 B 2 -2.376 -0.181 4.958 1.00 3.95
ATOM 44 C6 B 2 -1.152 -1.582 5.640 1.00 2.91
ATOM 45 H6 B 2 -1.323 -2.182 4.950 1.00 3.95
ATOM 46 C7 B 2 0.412 -3.240 6.586 1.00 3.31
ATOM 47 H7A B 2 -0.062 -3.831 5.980 1.00 3.95
ATOM 48 H7B B 2 0.378 -3.634 7.472 1.00 3.95
ATOM 49 C8 B 2 1.862 -3.142 6.145 1.00 3.64
ATOM 50 H8A B 2 2.310 -2.480 6.694 1.00 3.95
ATOM 51 H8B B 2 2.294 -3.996 6.303 1.00 3.95
ATOM 52 C9 B 2 2.041 -2.769 4.694 1.00 2.77
ATOM 53 O9 B 2 1.064 -2.537 3.962 1.00 4.54
ATOM 54 N10 B 2 3.295 -2.697 4.252 1.00 2.90
ATOM 55 H10 B 2 3.949 -2.895 4.774 1.00 3.95
ATOM 56 C10 B 2 3.556 -2.283 2.886 1.00 2.86
ATOM 57 H10A B 2 3.013 -1.489 2.697 1.00 3.95
ATOM 58 C12 B 2 5.021 -1.908 2.726 1.00 5.03
ATOM 59 H1B1 B 2 5.183 -1.061 3.147 1.00 3.95
ATOM 60 H1B2 B 2 5.236 -1.848 1.793 1.00 3.95
ATOM 61 H1B3 B 2 5.570 -2.580 3.139 1.00 3.95
ATOM 62 C11 B 2 3.219 -3.351 1.849 1.00 2.82
ATOM 63 O11T B 2 3.394 -4.563 2.103 1.00 3.40
ATOM 64 O11 B 2 2.798 -2.916 0.788 1.00 6.86
END