C-Trp
C-Trp
Cytosinyl-tryptophan Hexahydrates
PDB Coordinates
REMA Input SHELXS/L INS file: ctrp.pdb
REMA Parameters were exchanged from INS file to PDB format at 4-MAR-97
REMA TITL C-TRP: C18H19N5O4 P1 Z=2 from CH3CN&H2O
REMA CELL 1.5418 9.2046 14.7805 7.4927 101.095 96.250 88.715
REMA ZERR 2 .0007 .0023 .0013 .013 .010 .010
REMA LATT -1
REMA SFAC C H N O
REMA UNIT 36 34 10 10
REMA WGHT 0.100800 0.277200
REMA FVAR 8.75838
REMA
ATOM 1 N1 A 1 0.8876 13.3218 1.2602 1.00 2.86
ATOM 2 C2 A 1 2.0439 13.3234 2.0056 1.00 3.02
ATOM 3 O2 A 1 2.8171 12.3749 2.0061 1.00 4.02
ATOM 4 N3 A 1 2.2884 14.4465 2.7380 1.00 2.72
ATOM 5 C4 A 1 1.4956 15.5581 2.7407 1.00 2.53
ATOM 6 N4 A 1 1.8707 16.5902 3.4437 1.00 3.07
ATOM 7 H4A A 1 2.6037 16.5612 3.8927 1.00 3.95
ATOM 8 H4B A 1 1.3852 17.2998 3.4585 1.00 3.95
ATOM 9 C5 A 1 0.3175 15.5178 1.9567 1.00 2.85
ATOM 10 H5 A 1 -0.2625 16.2444 1.9314 1.00 3.95
ATOM 11 C6 A 1 0.0600 14.4174 1.2578 1.00 2.88
ATOM 12 H6 A 1 -0.7149 14.3880 0.7444 1.00 3.95
ATOM 13 C7 A 1 0.5811 12.1601 0.4273 1.00 3.19
ATOM 14 H7A A 1 1.4058 11.8115 0.0540 1.00 3.95
ATOM 15 H7B A 1 0.0159 12.4389 -0.3101 1.00 3.95
ATOM 16 C8 A 1 -0.1120 11.0682 1.1916 1.00 3.19
ATOM 17 H8A A 1 -0.9786 11.3784 1.4978 1.00 3.95
ATOM 18 H8B A 1 0.4154 10.8224 1.9678 1.00 3.95
ATOM 19 C9 A 1 -0.2846 9.8717 0.2882 1.00 2.79
ATOM 20 O9 A 1 -0.7448 10.0161 -0.8534 1.00 3.58
ATOM 21 N A 1 0.1129 8.6992 0.7515 1.00 2.68
ATOM 22 H0 A 1 0.4470 8.6541 1.5428 1.00 3.95
ATOM 23 CA A 1 0.0023 7.4922 -0.0328 1.00 2.61
ATOM 24 HA A 1 -0.8691 7.5050 -0.4810 1.00 3.95
ATOM 25 CB A 1 1.0969 7.4160 -1.1272 1.00 3.11
ATOM 26 HB1 A 1 0.7744 6.8424 -1.8400 1.00 3.95
ATOM 27 HB2 A 1 1.2154 8.3033 -1.5005 1.00 3.95
ATOM 28 CG A 1 2.4365 6.9094 -0.6870 1.00 3.05
ATOM 29 CD1 A 1 2.9258 5.6826 -0.9893 1.00 3.94
ATOM 30 HD1 A 1 2.4756 5.0431 -1.4926 1.00 3.95
ATOM 31 CD2 A 1 3.4591 7.5883 0.0790 1.00 3.03
ATOM 32 NE1 A 1 4.1629 5.5149 -0.4571 1.00 4.69
ATOM 33 HE1 A 1 4.6405 4.8022 -0.5169 1.00 3.95
ATOM 34 CE2 A 1 4.5260 6.6621 0.1892 1.00 3.93
ATOM 35 CE3 A 1 3.5798 8.8412 0.6390 1.00 3.46
ATOM 36 HE3 A 1 2.8882 9.4585 0.5642 1.00 3.95
ATOM 37 CZ2 A 1 5.6861 6.9811 0.8937 1.00 5.20
ATOM 38 HZ2 A 1 6.3740 6.3627 0.9900 1.00 3.95
ATOM 39 CZ3 A 1 4.7399 9.1698 1.3127 1.00 4.41
ATOM 40 HZ3 A 1 4.8337 10.0166 1.6856 1.00 3.95
ATOM 41 CH3 A 1 5.7805 8.2311 1.4385 1.00 5.30
ATOM 42 HH3 A 1 6.5509 8.4669 1.9032 1.00 3.95
ATOM 43 C A 1 0.0493 6.2482 0.8657 1.00 3.18
ATOM 44 O A 1 -0.3408 5.1885 0.3567 1.00 4.20
ATOM 45 OT A 1 0.4829 6.3904 2.0443 1.00 4.14
ATOM 46 N1 B 2 4.1481 8.6031 5.0224 1.00 3.10
ATOM 47 C2 B 2 2.9231 8.5981 4.3846 1.00 3.78
ATOM 48 O2 B 2 2.1638 9.5387 4.4156 1.00 5.80
ATOM 49 N3 B 2 2.6138 7.4398 3.7273 1.00 3.50
ATOM 50 C4 B 2 3.4106 6.3426 3.6379 1.00 3.05
ATOM 51 N4 B 2 3.0172 5.3211 2.9391 1.00 3.96
ATOM 52 H4A B 2 2.2573 5.3421 2.5370 1.00 3.95
ATOM 53 H4B B 2 3.5167 4.6237 2.8784 1.00 3.95
ATOM 54 C5 B 2 4.6389 6.3875 4.3424 1.00 3.13
ATOM 55 H5 B 2 5.2082 5.6522 4.3539 1.00 3.95
ATOM 56 C6 B 2 4.9592 7.5076 4.9879 1.00 2.98
ATOM 57 H6 B 2 5.7734 7.5440 5.4356 1.00 3.95
ATOM 58 C7 B 2 4.5625 9.8137 5.7533 1.00 3.56
ATOM 59 H7A B 2 5.2135 9.5724 6.4307 1.00 3.95
ATOM 60 H7B B 2 3.7925 10.1972 6.2014 1.00 3.95
ATOM 61 C8 B 2 5.1667 10.8462 4.8226 1.00 3.22
ATOM 62 H8A B 2 4.5104 11.0954 4.1531 1.00 3.95
ATOM 63 H8B B 2 5.9274 10.4565 4.3640 1.00 3.95
ATOM 64 C9 B 2 5.6154 12.0874 5.5682 1.00 2.44
ATOM 65 O9 B 2 5.8565 12.0551 6.7808 1.00 3.27
ATOM 66 N B 2 5.7374 13.1856 4.8343 1.00 2.49
ATOM 67 H0 B 2 5.5344 13.1350 4.0001 1.00 3.95
ATOM 68 CA B 2 6.1883 14.4609 5.3416 1.00 2.30
ATOM 69 HA B 2 6.3623 14.3779 6.3024 1.00 3.95
ATOM 70 CB B 2 7.4937 14.8800 4.6298 1.00 3.22
ATOM 71 HB1 B 2 7.3428 14.8658 3.6717 1.00 3.95
ATOM 72 HB2 B 2 7.7039 15.7934 4.8799 1.00 3.95
ATOM 73 CG B 2 8.6754 14.0143 4.9412 1.00 2.95
ATOM 74 CD1 B 2 8.9246 12.7576 4.4972 1.00 3.44
ATOM 75 HD1 B 2 8.3701 12.2751 3.9276 1.00 3.95
ATOM 76 CD2 B 2 9.7729 14.3624 5.7988 1.00 2.95
ATOM 77 NE1 B 2 10.1218 12.2965 5.0133 1.00 3.85
ATOM 78 HE1 B 2 10.4723 11.5269 4.8562 1.00 3.95
ATOM 79 CE2 B 2 10.6531 13.2621 5.8108 1.00 3.46
ATOM 80 CE3 B 2 10.0989 15.5123 6.5432 1.00 3.56
ATOM 81 HE3 B 2 9.5439 16.2586 6.5434 1.00 3.95
ATOM 82 CZ2 B 2 11.8286 13.2694 6.5861 1.00 4.75
ATOM 83 HZ2 B 2 12.3910 12.5292 6.6115 1.00 3.95
ATOM 84 CZ3 B 2 11.2727 15.4937 7.2742 1.00 4.77
ATOM 85 HZ3 B 2 11.5064 16.2457 7.7690 1.00 3.95
ATOM 86 CH3 B 2 12.1144 14.3886 7.2937 1.00 5.18
ATOM 87 HH3 B 2 12.8913 14.4178 7.8039 1.00 3.95
ATOM 88 C B 2 5.1726 15.5863 5.1148 1.00 2.55
ATOM 89 O B 2 4.3987 15.4973 4.1301 1.00 3.49
ATOM 90 OT B 2 5.2691 16.5820 5.8529 1.00 3.40
ATOM 91 O1W SOL 3 6.9019 3.9108 5.1568 1.00 4.74
ATOM 92 H1W SOL 3 6.1111 3.4365 5.2682 1.00 3.95
ATOM 93 O2W SOL 3 6.8997 3.0774 1.0348 1.00 5.12
ATOM 94 H2A SOL 3 7.6565 3.9628 0.8970 1.00 3.95
ATOM 95 H2B SOL 3 6.5046 3.2130 0.1945 1.00 3.95
ATOM 96 O3W SOL 3 -0.2741 3.8767 3.2965 1.00 4.86
ATOM 97 H3A SOL 3 -1.1472 3.7012 3.8937 1.00 3.95
ATOM 98 H3B SOL 3 -0.0787 4.7717 2.9345 1.00 3.95
ATOM 99 O4W SOL 3 4.7826 3.2215 2.7919 1.00 5.86
ATOM 100 H4A SOL 3 5.6800 3.1768 1.9966 1.00 3.95
ATOM 101 H4B SOL 3 4.6078 2.3367 3.3052 1.00 3.95
ATOM 102 O5W SOL 3 5.6325 12.6800 1.9450 1.00 4.89
ATOM 103 H5A SOL 3 4.5467 12.6421 1.9622 1.00 3.95
ATOM 104 O6W SOL 3 8.5451 9.1208 3.8436 0.98 11.76
ATOM 105 H6A SOL 3 8.9175 8.1637 3.7504 1.00 3.95
ATOM 106 H6B SOL 3 8.2380 8.8399 4.8383 1.00 3.95
END
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