# Name: # Creating user name: austin # Creation time: Wed Mar 26 18:36:09 2003 # Modifying user name: austin # Modification time: Wed Mar 26 18:36:49 2003 @MOLECULE **** 54 56 1 0 1 PROTEIN GASTEIGER @DICT PROTEIN PROTEIN @ATOM 1 N1 22.6450 1.3780 22.6840 N.2 1 NHS222 -0.2239 2 C2 23.5780 1.7760 21.8810 C.2 1 NHS222 0.1580 3 N2 24.7810 1.1620 21.9350 N.3 1 NHS222 -0.2767 4 N3 23.3540 2.8440 20.9080 N.3 1 NHS222 -0.1988 5 C4 22.1560 3.5160 20.8130 C.2 1 NHS222 0.2397 6 O4 22.0380 4.4070 19.9690 O.2 1 NHS222 -0.2735 7 C4A 21.0200 3.0750 21.7390 C.ar 1 NHS222 0.0594 8 C5 19.7440 3.6910 21.7610 C.ar 1 NHS222 -0.0446 9 C6 18.7610 3.2240 22.6610 C.ar 1 NHS222 -0.0456 10 C7 19.0640 2.1590 23.5580 C.ar 1 NHS222 -0.0565 11 C8 20.3360 1.5440 23.5640 C.ar 1 NHS222 -0.0352 12 C8A 21.3330 2.0050 22.6900 C.ar 1 NHS222 0.0785 13 C9 17.3860 3.8730 22.6970 C.3 1 NHS222 -0.0144 14 C10 17.0760 5.2290 23.4900 C.3 1 NHS222 0.0434 15 C11 19.1120 5.9180 27.4610 C.ar 1 NHS222 0.0367 16 C12 18.6740 4.6170 27.0680 C.ar 1 NHS222 -0.0494 17 C13 18.0440 4.3950 25.8230 C.ar 1 NHS222 -0.0572 18 C14 17.8260 5.4660 24.9030 C.ar 1 NHS222 -0.0371 19 C15 18.2710 6.7800 25.2970 C.ar 1 NHS222 -0.0572 20 C16 18.8970 6.9940 26.5500 C.ar 1 NHS222 -0.0494 21 C 19.3900 6.3820 32.1930 C.2 1 NHS222 0.0620 BACKBONE|DICT|DIRECT 22 O 19.5380 7.6070 32.0200 O.co2 1 NHS222 -0.5479 BACKBONE|DICT|DIRECT 23 N 19.5400 5.2470 29.8180 N.am 1 NHS222 -0.3034 BACKBONE|DICT|DIRECT 24 C 20.0150 5.2780 31.2390 C.3 1 NHS222 0.0632 BACKBONE|DICT|DIRECT 25 CB 21.5710 5.2910 31.2930 C.3 1 NHS222 -0.0241 26 C 22.3330 3.9350 31.2870 C.3 1 NHS222 -0.0112 27 C 21.4860 2.6740 31.4900 C.2 1 NHS222 0.0418 28 O1 20.8220 2.1320 30.5980 O.co2 1 NHS222 -0.5498 29 O2 21.5550 2.2140 32.7660 O.co2 1 NHS222 -0.5498 30 CT 19.7660 6.1610 28.8250 C.2 1 NHS222 0.2446 31 O1 20.4580 7.1780 29.0420 O.2 1 NHS222 -0.2702 32 O2 18.6560 5.8650 33.2430 O.co2 1 NHS222 -0.5479 33 C1 16.8990 6.5230 22.6640 C.2 1 NHS222 0.1280 34 H1 24.7566 0.4080 22.7078 H 1 NHS222 0.1263 35 O2 16.8170 6.4520 21.4390 O.2 1 NHS222 -0.3004 36 H2 24.9956 0.6885 20.9884 H 1 NHS222 0.1263 37 H3 24.0965 3.6024 21.1073 H 1 NHS222 0.1390 38 H4 19.5240 4.5149 21.0917 H 1 NHS222 0.0628 39 H5 18.3037 1.8139 24.2493 H 1 NHS222 0.0621 40 H6 20.5407 0.7212 24.2394 H 1 NHS222 0.0639 41 H7 17.1137 4.0788 21.6513 H 1 NHS222 0.0323 42 H8 16.7017 3.1243 23.1224 H 1 NHS222 0.0323 43 H9 16.0401 5.0493 23.8134 H 1 NHS222 0.0426 44 H10 18.8284 3.7807 27.7401 H 1 NHS222 0.0625 45 H11 17.7203 3.3941 25.5612 H 1 NHS222 0.0621 46 H12 18.1243 7.6170 24.6240 H 1 NHS222 0.0621 47 H13 19.2182 7.9932 26.8209 H 1 NHS222 0.0625 48 H14 18.9856 4.4551 29.5621 H 1 NHS222 0.1496 49 H15 19.7115 4.3135 31.6721 H 1 NHS222 0.0560 50 H16 21.9271 5.8532 30.4172 H 1 NHS222 0.0290 51 H17 21.8650 5.8103 32.2170 H 1 NHS222 0.0290 52 H18 22.8385 3.8321 30.3155 H 1 NHS222 0.0325 53 H19 23.0773 3.9584 32.0965 H 1 NHS222 0.0325 54 H20 16.8473 7.4898 23.1626 H 1 NHS222 0.1033 @BOND 1 23 24 1 BACKBONE|DICT 2 24 21 1 BACKBONE|DICT 3 21 22 ar BACKBONE|DICT 4 1 2 2 5 12 1 1 6 2 3 1 7 4 2 1 8 5 4 1 9 5 6 2 10 7 5 1 11 8 7 ar 12 7 12 ar 13 9 8 ar 14 9 10 ar 15 13 9 1 16 10 11 ar 17 11 12 ar 18 14 13 1 19 18 14 1 20 14 33 1 21 15 16 ar 22 15 20 ar 23 30 15 1 24 16 17 ar 25 17 18 ar 26 19 18 ar 27 20 19 ar 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 ar 32 27 29 ar 33 23 30 am 34 30 31 2 35 21 32 ar 36 3 34 1 37 33 35 2 38 3 36 1 39 4 37 1 40 8 38 1 41 10 39 1 42 11 40 1 43 13 41 1 44 13 42 1 45 14 43 1 46 16 44 1 47 17 45 1 48 19 46 1 49 20 47 1 50 23 48 1 51 24 49 1 52 25 50 1 53 25 51 1 54 26 52 1 55 26 53 1 56 33 54 1 @SUBSTRUCTURE 1 NHS222 24 RESIDUE 1 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 31 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 25 26 27 28 29 30 31 32 33 0 35