GLYCAM PARAMETERS (FOR AMBER 5.0, RESP 0.010), COPYRIGHT R.J.WOODS, CCRC 2000 MASS AC 12.01 0.00 CT ALPHA ANOMERIC CARBON (P94=PARM94) EC 12.01 0.00 CT BETA ANOMERIC CARBON OG 16.00 0.00 OS GLYCOSIDIC OXYGEN OL 16.00 0.00 OS RING OXYGEN FOR L- AND 1C4(D) SUGARS OH 16.00 0.00 OH HYDROXYL OXYGEN OS 16.00 0.00 OS RING OXYGEN SUGARS I2 40.08 0.00 CALCIUM ION (2+) BOND AC-CT 310.00 1.527 P94 K CT-CT EC-CT 310.00 1.519 P94 K CT-CT AC-H2 340.00 1.090 P94 CT-H2 EC-H2 340.00 1.090 P94 CT-H2 C -HC 331.00 1.090 P91 CT-HC FOR FORMYL GROUPS C -EC 317.00 1.570 P91 C-CT AB INITIO 6-31G* EC-N 337.00 1.460 P94 K CT-N AC-OS 320.00 1.416 AVG OF GAL MAN GLU L-ARA,K P94 CT-OS AC-OL 320.00 1.416 AVG OF GAL MAN GLU L-ARA,K P94 CT-OS EC-OS 320.00 1.425 AVG OF GAL GLU XYL,K P94 CT-OS EC-OL 320.00 1.425 AVG OF GAL GLU XYL,K P94 CT-OS CT-OL 320.00 1.410 P94 CT-OS AC-OG 320.00 1.405 AVG OF GAL MAN GLU L-ARA,K P94 CT-OS EC-OG 320.00 1.389 AVG OF GAL GLU XYL,K P94 CT-OS CT-OG 320.00 1.435 AVG OF MAN GLU GAL XYL,K P94 CT-OS AC-OH 320.00 1.396 AVG OF GAL MAN GLU L-ARA,K P94 CT-OS EC-OH 320.00 1.387 AVG OF GAL GLU XYL,K P94 CT-OS ANGL AC-CT-CT 40.00 111.80 P94 K CT-CT-CT EC-CT-CT 40.00 109.40 P94 K CT-CT-CT CT-AC-CT 40.00 109.50 P94 CT-CT-CT CT-EC-CT 40.00 109.50 P94 CT-CT-CT AC-CT-H1 50.00 109.50 P94 CT-CT-H1 AC-CT-HC 50.00 109.50 P94 CT-CT-H1 EC-CT-H1 50.00 109.50 P94 CT-CT-H1 EC-CT-HC 50.00 109.50 P94 CT-CT-H1 EC-CT-N 80.00 109.70 P91 ALA JACS 94, 2657 AC-CT-N 80.00 109.70 P91 ALA JACS 94, 2657 AC-CT-OH 50.00 109.50 P94 CT-CT-OH EC-CT-OH 50.00 109.50 P94 CT-CT-OH EC-C -O2 70.00 117.00 P94 CT-C -O2 AC-CT-OS 50.00 109.50 P94 CT-CT-OS AC-CT-OL 50.00 109.50 P94 CT-CT-OS EC-CT-OS 50.00 109.50 P94 CT-CT-OS EC-CT-OL 50.00 109.50 P94 CT-CT-OS AC-CT-OG 50.00 109.50 P94 CT-CT-OS EC-CT-OG 50.00 109.50 P94 CT-CT-OS C -AC-CT 63.00 111.10 P94 C -CT-CT C -EC-CT 63.00 111.10 P94 C -CT-CT C -AC-OL 63.00 113.00 P94 K C -CT-N AB INITIO ANGLE C -EC-OL 63.00 113.00 P94 K C -CT-N AB INITIO ANGLE C -AC-OG 63.00 113.00 P94 K C -CT-N AB INITIO ANGLE C -EC-OG 63.00 113.00 P94 K C -CT-N AB INITIO ANGLE CT-CT-OL 50.00 109.50 P94 CT-CT-OS CT-CT-OG 50.00 109.50 P94 CT-CT-OS CT-AC-H2 50.00 109.50 P94 CT-CT-H2 CT-EC-H2 50.00 109.50 P94 CT-CT-H2 CT-EC-N 80.00 109.70 P91 CT-CT-N ALA JAAC 94, 2657 CT-AC-OG 50.00 109.50 P94 CT-CT-OS CT-EC-OG 50.00 109.50 P94 CT-CT-OS CT-AC-OH 50.00 109.50 P94 CT-CT-OS CT-EC-OH 50.00 109.50 P94 CT-CT-OS CT-AC-OS 50.00 110.50 P94 CT-CT-OS CT-AC-OL 50.00 110.50 P94 CT-CT-OS CT-EC-OS 50.00 109.50 P94 CT-CT-OS CT-EC-OL 50.00 109.50 P94 CT-CT-OS H2-EC-N 35.00 109.50 P91 H-CT-N H2-C -N 55.00 112.40 AVG K C-C=O, H-C-N FOR N-FORMYL H2-C -O 55.00 122.20 AVG K C-C=O, H-C-N FOR FORMYL H2-AC-OG 35.00 109.50 FROM FITTING TO DMM H2-EC-OG 35.00 109.50 FROM FITTING TO DMM H2-AC-OH 35.00 109.50 FROM FITTING TO DMM H2-EC-OH 35.00 109.50 FROM FITTING TO DMM H2-AC-OS 35.00 109.50 FROM FITTING TO DMM H2-AC-OL 35.00 109.50 FROM FITTING TO DMM H2-EC-OS 35.00 109.50 FROM FITTING TO DMM H2-EC-OL 35.00 109.50 FROM FITTING TO DMM H1-CT-OL 35.00 109.50 FROM FITTING TO DMM H1-CT-OG 35.00 109.50 FROM FITTING TO DMM C -N -EC 50.00 121.90 P94 C -N -CT EC-N -H 30.00 118.04 P94 CT-N -H AC-OS-CT 60.00 113.50 AVG OF GAL MAN GLU, K P94 CT-OS-CT AC-OL-CT 60.00 113.50 AVG OF GAL MAN GLU, K P94 CT-OS-CT EC-OS-CT 60.00 111.90 AVG OF GAL GLU XYL, K P94 CT-OS-CT EC-OL-CT 60.00 111.90 AVG OF GAL GLU XYL, K P94 CT-OS-CT AC-OG-CT 60.00 113.80 AVG OF GAL MAN GLU, K P94 CT-OS-CT EC-OG-CT 60.00 114.70 AVG OF GAL GLU XYL, K P94 CT-OS-CT N -EC-OS 106.90 107.90 AVE X'TAL ASN-GLCNAC, K FROM FAMM N -EC-OL 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-AC-OL 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 OG-EC-OL 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-AC-OL 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 OH-EC-OL 110.70 107.20 AVG OF GAL GLU XYL, K FROM DMM AC-OH-HO 55.00 108.50 P94 CT-OH-HO EC-OH-HO 55.00 108.50 P94 CT-OH-HO OS-CT-C 63.00 112.36 (C -EC-OG) const., gaussian 94 angle (uronic H+) LCM O -C -EC 70.00 117.00 from (EC-C -O2) LCM OH-C -EC 70.00 117.00 from (EC-C -O2) LCM O2-C -OH 80.0 126.00 copied from parm96.dat ( AA GLU ) LCM DIHE X -CT-AC-X 9 1.40 0.00 3. P94 X-CT-CT-X X -CT-EC-X 9 1.40 0.00 3. P94 X-CT-CT-X X -CT-CT-X 9 1.40 0.00 3. P94 X-CT-CT-X X -CT-OG-X 3 1.15 0.00 3. P94 X-CT-OS-X X -AC-OS-X 3 1.15 0.00 3. P94 X-CT-OS-X X -AC-OL-X 3 1.15 0.00 3. P94 X-CT-OS-X X -EC-OS-X 3 1.15 0.00 3. P94 X-CT-OS-X X -EC-OL-X 3 1.15 0.00 3. P94 X-CT-OS-X X -CT-OS-X 3 1.15 0.00 3. P94 X-CT-OS-X X -CT-OL-X 3 1.15 0.00 3. P94 X-CT-OS-X X -C -N -X 4 10.00 180.00 2. P94 X-C-N-X X -N -CT-X 1 0.00 0.00 1. P94 X-N-CT-X H2-AC-OG-CT 1 0.00 0.00 3. EXO-ANOMERIC ALPHA H2-EC-OG-CT 1 0.00 0.00 3. EXO-ANOMERIC BETA C -EC-OG-CT 1 5.45 0.00 -1. EXO-ANOMERIC 1 0.47 0.00 -2. EFFECT ALPHA SIALIC ACID 1 -0.65 0.00 3. C-C-O-C AB INITIO 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 1.39 265.77 -1. EXO-ANOMERIC 1 0.70 312.04 -2. EFFECT ALPHA 1 0.91 347.72 3. O-C-O-C CT-OG-AC-OL 1 1.39 94.64 -1. EXO-ANOMERIC 1 0.70 48.01 -2. EFFECT ALPHA (L and 1C4(D)) 1 0.91 12.07 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-OG-EC-OL 1 0.85 216.10 -1. EXO-ANOMERIC 1 0.74 6.72 -2. EFFECT (BETA 4C1(L) and ALPHA 1C4(D)) 1 0.97 353.73 3. O-C-O-C CT-CT-OG-AC 1 0.00 0. -3. (psi alpha=beta) 1 0.00 0. -2. (psi alpha=beta) 1 1.35 0. 1. (psi alpha=beta) H1-CT-OG-AC 1 0.00 0. 1. (psi alpha=beta) CT-CT-OG-EC 1 0.00 0. -3. (psi beta=alpha) 1 0.00 0. -2. (psi beta=alpha) 1 1.35 0. 1. (psi beta=alpha) H1-CT-OG-EC 1 0.00 0. 1. (psi beta=alpha) AC-CT-OG-AC 1 0.00 0. -3. (psi alpha=beta) 1 0.00 0. -2. (psi alpha=beta) 1 1.35 0. 1. (psi alpha=beta) AC-CT-OG-EC 1 0.00 0. -3. (psi alpha=beta) 1 0.00 0. -2. (psi alpha=beta) 1 1.35 0. 1. (psi alpha=beta) EC-CT-OG-AC 1 0.00 0. -3. (psi alpha=beta) 1 0.00 0. -2. (psi alpha=beta) 1 1.35 0. 1. (psi alpha=beta) EC-CT-OG-EC 1 0.00 0. -3. (psi alpha=beta) 1 0.00 0. -2. (psi alpha=beta) 1 1.35 0. 1. (psi alpha=beta) OS-EC-N -H 1 0.00 0.00 1. P91 X-N-CT-X OL-EC-N -H 1 0.00 0.00 1. P91 X-N-CT-X CT-EC-N -H 1 0.00 0.00 1. P91 X-N-CT-X H2-EC-N -H 1 0.00 0.00 1. P91 X-N-CT-X CT-EC-N -C 1 0.0 0.0 1. N-LINKED H2-EC-N -C 1 0.0 0.0 1. N-LINKED OS-EC-N -C 1 0.64 341.97 -1. N-LINKED 1 1.91 3.37 -2. GLYCOSIDE 1 -0.87 173.13 3. REVISED '97 OL-EC-N -C 1 0.64 18.03 -1. N-LINKED 1 1.91 356.63 -2. GLYCOSIDE (L and 2C4(D)) 1 -0.87 186.87 3. REVISED '97 C -N -CT-CT 1 0.50 180.0 -4. P94 2-N-Acetyl 1 0.15 180.0 -3. P94 CT-CT-N -C 1 0.00 0.00 -2. 1 0.53 0.0 1. P94 C -N -CT-AC 1 0.50 180.0 -4. P94 2-N-Acetyl 1 0.15 180.0 -3. P94 CT-CT-N -C 1 0.00 0.00 -2. 1 0.53 0.0 1. P94 C -N -CT-EC 1 0.50 180.0 -4. P94 2-N-Acetyl 1 0.15 180.0 -3. P94 CT-CT-N -C 1 0.00 0.00 -2. 1 0.53 0.0 1. P94 CT-EC-C -O2 1 0.00 0.00 2. AXIAL CO2- CT-EC-C -OH 1 0.00 0.00 2. copied from (CT-EC-C -O2) LCM OG-EC-C -O2 1 0.00 0.00 2. AXIAL CO2- OG-EC-C -OH 1 0.00 0.00 2. copied from (OG-EC-C -O2) LCM OL-EC-C -O2 2 2.80 180.00 2. AXIAL CO2- OL-EC-C -OH 2 2.80 180.00 2. copied from (OL-EC-C -O2) LCM CT-EC-C -O 1 0.00 0.00 2. copied from (CT-EC-C -O2) LCM OG-EC-C -O 1 0.00 0.00 2. copied from (OG-EC-C -O2) LCM OL-EC-C -O 2 2.80 180.00 2. copied from (OL-EC-C -O2) LCM OG-CT-CT-CT 1 -0.27 0.00 1. SCEE=1.0, SCNB=1.0 methylpropyl ether KNK OH-CT-CT-CT 1 -0.40 0.00 1. SCEE=1.0, SCNB=1.0 Propanol KNK OL-CT-CT-CT 1 -0.27 0.00 1. SCEE=1.0, SCNB=1.0 methylpropyl ether KNK OS-CT-CT-CT 1 -0.27 0.00 1. SCEE=1.0, SCNB=1.0 methylpropyl ether KNK OG-CT-CT-OH 1 -0.67 0.00 -1. SCEE=1.0, SCNB=1.0 Glucose KNK 1 0.50 0.00 2. OH-CT-CT-OH 1 -0.67 0.00 -1. SCEE=1.0, SCNB=1.0 Glucose KNK 1 0.50 0.00 2. An Approximate Parameter OG-CT-CT-OL 1 -0.87 0.00 1. SCEE=1.0, SCNB=1.0 6-O-methoxyglucose KNK OH-CT-CT-OL 1 -0.67 0.00 -1. SCEE=1.0, SCNB=1.0 Glucose KNK 1 0.50 0.00 2. OG-CT-CT-OS 1 -0.87 0.00 1. SCEE=1.0, SCNB=1.0 6-O-methoxyglucose KNK OH-CT-CT-OS 1 -0.67 0.00 -1. SCEE=1.0, SCNB=1.0 Glucose KNK 1 0.50 0.00 2. OS-CT-CT-OS 1 -0.87 0.00 1. SCEE=1.0, SCNB=1.0 6-O-methoxyglucose KNK OG-CT-AC-OH 1 -0.67 0.00 -1. SCEE=1.0, SCNB=1.0 Glucose KNK 1 0.50 0.00 2. OH-CT-AC-OH 1 -0.67 0.00 -1. SCEE=1.0, SCNB=1.0 Glucose KNK 1 0.50 0.00 2. An Approximate Parameter OG-CT-AC-OL 1 -0.87 0.00 1. SCEE=1.0, SCNB=1.0 6-O-methoxyglucose KNK OH-CT-AC-OL 1 -0.67 0.00 -1. SCEE=1.0, SCNB=1.0 Glucose KNK 1 0.50 0.00 2. OG-CT-AC-OS 1 -0.87 0.00 1. SCEE=1.0, SCNB=1.0 6-O-methoxyglucose KNK OH-CT-AC-OS 1 -0.67 0.00 -1. SCEE=1.0, SCNB=1.0 Glucose KNK 1 0.50 0.00 2. OG-CT-EC-OH 1 -0.67 0.00 -1. SCEE=1.0, SCNB=1.0 Glucose KNK 1 0.50 0.00 2. OH-CT-EC-OH 1 -0.67 0.00 -1. SCEE=1.0, SCNB=1.0 Glucose KNK 1 0.50 0.00 2. An Approximate Parameter OG-CT-EC-OL 1 -0.87 0.00 1. SCEE=1.0, SCNB=1.0 6-O-methoxyglucose KNK OH-CT-EC-OL 1 -0.67 0.00 -1. SCEE=1.0, SCNB=1.0 Glucose KNK 1 0.50 0.00 2. OG-CT-EC-OS 1 -0.87 0.00 1. SCEE=1.0, SCNB=1.0 6-O-methoxyglucose KNK OH-CT-EC-OS 1 -0.67 0.00 -1. SCEE=1.0, SCNB=1.0 Glucose KNK 1 0.50 0.00 2. AC-CT-OH-HO 3 0.50 0.00 3. P94 X-CT-OH-X EC-CT-OH-HO 3 0.50 0.00 3. P94 X-CT-OH-X CT-AC-OH-HO 1 -0.90 0.00 -1. HO-OH-CT-CT Mannose 1 0.00 0.00 -2. 1 0.50 0.00 3. CT-EC-OH-HO 1 -0.90 0.00 -1. HO-OH-CT-CT Mannose 1 0.00 0.00 -2. 1 0.50 0.00 3. H2-AC-OH-HO 1 0.50 0.00 3. P94 X-CT-OH-X H2-EC-OH-HO 1 0.50 0.00 3. P94 X-CT-OH-X OS-AC-OH-HO 3 0.50 0.00 3. P94 X-CT-OH-X OL-AC-OH-HO 3 0.50 0.00 3. P94 X-CT-OH-X OS-EC-OH-HO 3 0.50 0.00 3. P94 X-CT-OH-X OL-EC-OH-HO 3 0.50 0.00 3. P94 X-CT-OH-X CT-CT-C -O2 1 0.00 0.00 -1. uronic H+ zero'd non-(Ox-xx-xx-Ox) LCM CT-CT-C -O2 1 0.00 0.00 -2. uronic H+ zero'd non-(Ox-xx-xx-Ox) LCM CT-CT-C -O2 1 0.00 0.00 3. uronic H+ zero'd non-(Ox-xx-xx-Ox) LCM H1-CT-C -O2 1 0.00 0.00 -1. uronic H+ zero'd non-(Ox-xx-xx-Ox) LCM H1-CT-C -O2 1 0.00 0.00 -2. uronic H+ zero'd non-(Ox-xx-xx-Ox) LCM H1-CT-C -O2 1 0.00 0.00 3. uronic H+ zero'd non-(Ox-xx-xx-Ox) LCM OS-CT-C -O2 2 0.00 0.00 -1. uronic H+ LCM OS-CT-C -O2 2 1.40 190.00 -2. uronic H+ LCM OS-CT-C -O2 2 0.09 160.00 -3. uronic H+ LCM OS-CT-C -O2 2 0.13 161.00 4. uronic H+ LCM IMPR X -X -N -H 5.25 180. 2. X -X -C -O 10.5 180. 2. X -O2-C -O2 10.5 180. 2. X -O2-C -OH 10.5 180. 2. HBON H OG 7557.00 2385.00 H OL 7557.00 2385.00 HW OG 7557.00 2385.00 HW OL 7557.00 2385.00 HO OG 7557.00 2385.00 HO OL 7557.00 2385.00 NONB AC 1.9080 0.0860 EC 1.9080 0.0860 I2 1.6000 0.1000 OG 1.8310 0.1400 OH 1.9610 0.1400 OL 1.8310 0.1400 OS 1.8310 0.1400