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* title for documentation example * 200 1 TYPE HPRO MASS 1 H 1.00800 MASS 11 C 12.01100 MASS 12 CH1E 13.01900 MASS 13 CH2E 14.02700 MASS 14 CH3E 15.03500 MASS 31 N 14.00670 MASS 38 NH1 14.00670 MASS 51 O 15.99940 MASS 56 OH2 15.99940 DECL -C DECL -O DECL +N DECL +H DECL +CA RESI ALA 0.00000 ATOM N NH1 -0.20000 H CA CB C ATOM H H 0.12000 CA ATOM CA CH1E 0.07500 CB C O +N ATOM CB CH3E 0.02000 C ATOM C C 0.35000 O +N +H +CA ATOM O O -0.36500 +N BOND N CA CA C C +N C O N H BOND CA CB THET -C N CA N CA C CA C +N THET CA C O O C +N -C N H THET H N CA N CA CB C CA CB DIHE -C N CA C N CA C +N CA C +N +CA IMPH N -C CA H C CA +N O CA N C CB DONO H N -C -O ACCE O BILD -C CA *N H 0.0000 0.00 180.00 0.00 0.0000 BILD -C N CA C 0.0000 0.00 180.00 0.00 0.0000 BILD N CA C +N 0.0000 0.00 180.00 0.00 0.0000 BILD +N CA *C O 0.0000 0.00 180.00 0.00 0.0000 BILD CA C +N +CA 0.0000 0.00 180.00 0.00 0.0000 BILD N C *CA CB 0.0000 0.00 120.00 0.00 0.0000 RESI OH2 0.00000 ATOM OH2 OH2 -0.40000 H1 H2 ATOM H1 H 0.20000 H2 ATOM H2 H 0.20000 BOND OH2 H1 OH2 H2 THET H1 OH2 H2 DONO H1 OH2 DONO H2 OH2 ACCE OH2 END