FORCEFIELD FOR GLYCOPROTEINS, WOODS ET AL. J. PHYS. CHEM. 1995 (VOL 99) MASS AC 12.01 0.00 P91 CT ALPHA ANOMERIC CARBON (P91=PARM91) EC 12.01 0.00 P91 CT BETA ANOMERIC CARBON OG 16.00 0.00 P91 OS GLYCOSIDIC OXYGEN BOND AC-CT 310.00 1.527 P91 CT-CT EC-CT 310.00 1.519 P91 CT-CT AC-HC 331.00 1.090 P91 CT-HC EC-HC 331.00 1.090 P91 CT-HC EC-N 337.00 1.460 P91 CT-N AC-OS 320.00 1.416 AVG OF GAL MAN GLU L-ARA,K P91 CT-OS EC-OS 320.00 1.425 AVG OF GAL GLU XYL,K P91 CT-OS AC-OG 320.00 1.405 AVG OF GAL MAN GLU L-ARA,K P91 CT-OS EC-OG 320.00 1.389 AVG OF GAL GLU XYL,K P91 CT-OS CT-OG 320.00 1.435 AVG OF MAN GLU GAL XYL,K P91 CT-OS AC-OH 320.00 1.396 AVG OF GAL MAN GLU L-ARA,K P91 CT-OS EC-OH 320.00 1.387 AVG OF GAL GLU XYL,K P91 CT-OS ANGL AC-CT-CT 40.00 111.80 P91 CT-CT-CT EC-CT-CT 40.00 109.40 P91 CT-CT-CT CT-AC-CT 40.00 109.50 P91 CT-CT-CT AC-CT-HC 35.00 109.50 P91 CT-CT-HC EC-CT-HC 35.00 109.50 P91 CT-CT-HC EC-CT-N 80.00 109.70 P91 CT-CT-N ALA JAAC 94, 2657 AC-CT-OH 50.00 109.50 P91 CT-CT-OH EC-CT-OH 50.00 109.50 P91 CT-CT-OH AC-CT-OS 50.00 109.50 P91 CT-CT-OS EC-CT-OS 50.00 109.50 P91 CT-CT-OS AC-CT-OG 50.00 109.50 P91 CT-CT-OS EC-CT-OG 50.00 109.50 P91 CT-CT-OS CT-CT-OG 50.00 109.50 P91 CT-CT-OS CT-AC-HC 35.00 109.50 P91 CT-CT-HC CT-EC-HC 35.00 109.50 P91 CT-CT-HC CT-EC-N 80.00 109.70 P91 CT-CT-N ALA JAAC 94, 2657 CT-AC-OG 50.00 107.80 P91 CT-CT-OS CT-EC-OG 50.00 108.70 P91 CT-CT-OS CT-AC-OH 50.00 109.50 P91 CT-CT-OS CT-EC-OH 50.00 109.50 P91 CT-CT-OS CT-AC-OS 50.00 110.50 P91 CT-CT-OS CT-EC-OS 50.00 109.50 P91 CT-CT-OS HC-EC-N 35.00 109.50 P91 HC-CT-N HC-AC-OG 35.00 109.50 P91 HC-CT-OS HC-EC-OG 35.00 109.50 P91 HC-CT-OS HC-AC-OH 35.00 109.50 P91 HC-CT-OS HC-EC-OH 35.00 109.50 P91 HC-CT-OS HC-AC-OS 35.00 109.50 P91 HC-CT-OS HC-EC-OS 35.00 109.50 P91 HC-CT-OS HC-CT-OG 35.00 109.50 P91 HC-CT-OS C -N -EC 50.00 121.90 P91 C -N -CT EC-N -H 38.00 118.40 P91 CT-N -H AC-OS-CT 60.00 113.50 AVG OF GAL MAN GLU, K P91 CT-OS-CT EC-OS-CT 60.00 111.90 AVG OF GAL GLU XYL, K P91 CT-OS-CT AC-OG-CT 60.00 113.80 AVG OF GAL MAN GLU, K P91 CT-OS-CT EC-OG-CT 60.00 114.70 AVG OF GAL GLU XYL, K P91 CT-OS-CT N -EC-OS 106.90 107.90 AVE X'TAL ASN-GLCNAC, K FROM FAMM OG-AC-OS 110.70 112.00 AVG OF GAL MAN GLU, K FROM DMM OG-EC-OS 110.70 107.60 AVG OF GAL GLU XYL, K FROM DMM OH-AC-OS 110.70 111.60 AVG OF GAL MAN GLU, K FROM DMM OH-EC-OS 110.70 107.20 AVG OF GAL GLU XYL, K FROM DMM AC-OH-HO 55.00 108.50 P91 CT-OH-HO EC-OH-HO 55.00 108.50 P91 CT-OH-HO DIHE X -CT-AC-X 9 1.30 0.00 3. P91 X-CT-CT-X X -CT-EC-X 9 1.30 0.00 3. P91 X-CT-CT-X X -CT-CT-X 9 1.30 0.00 3. P91 X-CT-CT-X X -CT-OG-X 3 1.15 0.00 3. P91 X-CT-OS-X X -AC-OS-X 3 1.15 0.00 3. P91 X-CT-OS-X X -EC-OS-X 3 1.15 0.00 3. P91 X-CT-OS-X X -CT-OS-X 3 1.15 0.00 3. P91 X-CT-OS-X HC-AC-OG-CT 1 0.00 0.00 3. EXO-ANOMERIC ALPHA HC-EC-OG-CT 1 0.00 0.00 3. EXO-ANOMERIC BETA CT-AC-OG-CT 1 0.00 0.00 3. EXO-ANOMERIC ALPHA CT-EC-OG-CT 1 0.00 0.00 3. EXO-ANOMERIC BETA CT-OG-AC-OS 1 1.39 275.77 -1. EXO-ANOMERIC 1 0.70 312.04 -2. EFFECT ALPHA 1 0.91 347.72 3. O-C-O-C CT-OG-EC-OS 1 0.85 144.06 -1. EXO-ANOMERIC 1 0.74 353.55 -2. EFFECT BETA 1 0.97 6.43 3. O-C-O-C CT-CT-OG-AC 1 0.383 0. -3. P91 CT-CT-OS-CT CT-CT-OG-AC 1 0.2 180. 2. CT-CT-OG-EC 1 0.383 0. -3. P91 CT-CT-OS-CT CT-CT-OG-EC 1 0.2 180. 2. AC-CT-OG-AC 1 0.383 0. -3. P91 CT-CT-OS-CT AC-CT-OG-AC 1 0.2 180. 2. AC-CT-OG-EC 1 0.383 0. -3. P91 CT-CT-OS-CT AC-CT-OG-EC 1 0.2 180. 2. EC-CT-OG-AC 1 0.383 0. -3. P91 CT-CT-OS-CT EC-CT-OG-AC 1 0.2 180. 2. EC-CT-OG-EC 1 0.383 0. -3. P91 CT-CT-OS-CT EC-CT-OG-EC 1 0.2 180. 2. OS-EC-N -C 1 2.39 200.31 -1. N-LINKED 1 1.40 359.33 -2. GLYCOSIDE 1 -0.41 175.02 3. EC-N -C -O 4 10.00 180.00 2. P91 X-C-N-X CT-C -N -EC 4 10.00 180.00 2. P91 X-C-N-X CT-EC-N -C 1 0.00 0.00 1. N-LINKED C -N -CT-CT 1 0.00 0.00 1. P91 X-N-CT-X C -N -CT-HC 1 0.00 0.00 1. P91 X-N-CT-X H -N -CT-HC 1 0.00 0.00 1. P91 X-N-CT-X H -N -CT-CT 1 0.00 0.00 1. P91 X-N-CT-X H -N -CT-AC 1 0.00 0.00 1. P91 X-N-CT-X H -N -CT-EC 1 0.00 0.00 1. P91 X-N-CT-X H -N -EC-OS 1 0.00 0.00 1. P91 X-N-CT-X H -N -EC-CT 1 0.00 0.00 1. P91 X-N-CT-X H -N -EC-HC 1 0.00 0.00 1. P91 X-N-CT-X C -N -CT-AC 1 0.62 20.76 -1. 2-N-ACETYL 1 0.43 26.06 -2. 1 -0.18 339.31 3. C -N -CT-EC 1 0.62 20.76 -1. 2-N-ACETYL 1 0.43 26.06 -2. 1 -0.18 339.31 3. H -N -C -O 4 10.00 180.00 2. P91 X-C-N-X HC-EC-N -C 1 0.00 0.00 1. N-LINKED OH-AC-CT-OH 1 1.34 0.00 -1. O-C-C-O 1 -1.15 180.00 -2. FROM DME 1 0.77 0.00 3. OH-EC-CT-OH 1 1.34 0.00 -1. O-C-C-O 1 -1.15 180.00 -2. FROM DME 1 0.77 0.00 3. OH-CT-CT-OH 1 1.34 0.00 -1. O-C-C-O 1 -1.15 180.00 -2. FROM DME 1 0.77 0.00 3. OH-CT-CT-OG 1 1.34 0.00 -1. O-C-C-O 1 -1.15 180.00 -2. FROM DME 1 0.77 0.00 3. OH-CT-CT-OS 1 1.34 0.00 -1. O-C-C-O 1 -1.15 180.00 -2. FROM DME 1 0.77 0.00 3. OH-CT-AC-OS 1 1.34 0.00 -1. O-C-C-O 1 -1.15 180.00 -2. FROM DME 1 0.77 0.00 3. OH-CT-EC-OS 1 1.34 0.00 -1. O-C-C-O 1 -1.15 180.00 -2. FROM DME 1 0.77 0.00 3. OS-CT-CT-OS 1 1.34 0.00 -1. O-C-C-O 1 -1.15 180.00 -2. FROM DME 1 0.77 0.00 3. OH-CT-AC-OG 1 1.34 0.00 -1. O-C-C-O 1 -1.15 180.00 -2. FROM DME 1 0.77 0.00 3. OH-CT-EC-OG 1 1.34 0.00 -1. O-C-C-O 1 -1.15 180.00 -2. FROM DME 1 0.77 0.00 3. OS-CT-AC-OG 1 1.34 0.00 -1. O-C-C-O 1 -1.15 180.00 -2. FROM DME 1 0.77 0.00 3. OS-CT-EC-OG 1 1.34 0.00 -1. O-C-C-O 1 -1.15 180.00 -2. FROM DME 1 0.77 0.00 3. AC-CT-OH-HO 3 0.50 0.00 3. P91 X-CT-OH-X EC-CT-OH-HO 3 0.50 0.00 3. P91 X-CT-OH-X CT-AC-OH-HO 3 0.50 0.00 3. P91 X-CT-OH-X CT-EC-OH-HO 3 0.50 0.00 3. P91 X-CT-OH-X HC-AC-OH-HO 3 0.50 0.00 3. P91 X-CT-OH-X HC-EC-OH-HO 3 0.50 0.00 3. P91 X-CT-OH-X OS-AC-OH-HO 3 0.50 0.00 3. P91 X-CT-OH-X OS-EC-OH-HO 3 0.50 0.00 3. P91 X-CT-OH-X HBON H OG 7557.00 2385.00 HW OG 7557.00 2385.00 HO OG 7557.00 2385.00 NONB AC 1.8000 0.0600 EC 1.8000 0.0600 OG 1.6500 0.1500