############################## ## ## ## Force Field Definition ## ## ## ############################## forcefield CHARMM22-CMAP vdwtype LENNARD-JONES radiusrule ARITHMETIC radiustype R-MIN radiussize RADIUS epsilonrule GEOMETRIC vdw-14-scale 1.0 chg-14-scale 1.0 electric 332.0716 dielectric 1.0 ############################# ## ## ## Literature References ## ## ## ############################# A. D. MacKerrell, Jr., et al., "All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins", J. Phys. Chem. B, 102, 3586-3616 (1998) [CHARMM22 Protein] N. Foloppe and A. D. MacKerell, Jr., "All-Atom Empirical Force Field for Nucleic Acids: I. Parameter Optimization Based on Small Molecule and Condensed Phase Macromolecular Target Data", J. Comput. Chem., 21, 86-104 (2000) [CHARMM Nucleic Acid] A. D. MacKerell, Jr, M. Feig, C. L. Brooks III, "Extending the Treatment of Backbone Energetics in Protein Force Fields: Limitations of Gas-Phase Quantum Mechanics in Reproducing Protein Conformational Distributions in Molecular Dynamics Simulations", J. Comput. Chem., 25, 1400-1415 (2004) [CMAP Torsion-Torsion Correction] Current parameter values are available from the CHARMM parameter site maintained by Alex MacKerell at the University of Maryland, Baltimore, http://mackerell.umaryland.edu/CHARMM_ff_params.html ############################# ## ## ## Atom Type Definitions ## ## ## ############################# ###################################################### ## ## ## Tinker Atom Class Numbers to CHARMM Atom Names ## ## ## ## 1 HA 11 CA 21 CY 31 NR3 ## ## 2 HP 12 CC 22 CPT 32 NY ## ## 3 H 13 CT1 23 CT 33 NC2 ## ## 4 HB 14 CT2 24 NH1 34 O ## ## 5 HC 15 CT3 25 NH2 35 OH1 ## ## 6 HR1 16 CP1 26 NH3 36 OC ## ## 7 HR2 17 CP2 27 N 37 S ## ## 8 HR3 18 CP3 28 NP 38 SM ## ## 9 HS 19 CH1 29 NR1 ## ## 10 C 20 CH2 30 NR2 ## ## ## ###################################################### atom 1 1 HA "Nonpolar Hydrogen" 1 1.008 1 atom 2 2 HP "Aromatic Hydrogen" 1 1.008 1 atom 3 3 H "Peptide Amide HN" 1 1.008 1 atom 4 4 HB "Peptide HCA" 1 1.008 1 atom 5 4 HB "N-Terminal HCA" 1 1.008 1 atom 6 5 HC "N-Terminal Hydrogen" 1 1.008 1 atom 7 5 HC "N-Terminal PRO HN" 1 1.008 1 atom 8 3 H "Hydroxyl Hydrogen" 1 1.008 1 atom 9 3 H "TRP Indole HE1" 1 1.008 1 atom 10 3 H "HIS+ Ring NH" 1 1.008 1 atom 11 3 H "HISDE Ring NH" 1 1.008 1 atom 12 6 HR1 "HIS+ HD2/HISDE HE1" 1 1.008 1 atom 13 7 HR2 "HIS+ HE1" 1 1.008 1 atom 14 8 HR3 "HISD HD2" 1 1.008 1 atom 15 8 HR3 "HISE HD2" 1 1.008 1 atom 16 9 HS "Thiol Hydrogen" 1 1.008 1 atom 17 1 HA "LYS HCE/ORN HCD" 1 1.008 1 atom 18 5 HC "ARG HE Hydrogen" 1 1.008 1 atom 19 5 HC "ARG HZ Hydrogen" 1 1.008 1 atom 20 10 C "Peptide Carbonyl" 6 12.011 3 atom 21 11 CA "Aromatic Carbon" 6 12.011 3 atom 22 12 CC "C-Term Carboxylate" 6 12.011 3 atom 23 13 CT1 "Peptide Alpha Carbon" 6 12.011 4 atom 24 13 CT1 "N-Term Alpha Carbon" 6 12.011 4 atom 25 13 CT1 "Methine Carbon" 6 12.011 4 atom 26 14 CT2 "Methylene Carbon" 6 12.011 4 atom 27 15 CT3 "Methyl Carbon" 6 12.011 4 atom 28 14 CT2 "GLY Alpha Carbon" 6 12.011 4 atom 29 14 CT2 "N-Terminal GLY CA" 6 12.011 4 atom 30 16 CP1 "PRO CA Carbon" 6 12.011 4 atom 31 17 CP2 "PRO CB and CG" 6 12.011 4 atom 32 18 CP3 "PRO CD Carbon" 6 12.011 4 atom 33 16 CP1 "N-Terminal PRO CA" 6 12.011 4 atom 34 18 CP3 "N-Terminal PRO CD" 6 12.011 4 atom 35 14 CT2 "SER CB Carbon" 6 12.011 4 atom 36 13 CT1 "THR CB Carbon" 6 12.011 4 atom 37 14 CT2 "Cysteine CB Carbon" 6 12.011 4 atom 38 14 CT2 "Cystine CB Carbon" 6 12.011 4 atom 39 14 CT2 "HIS+ CB Carbon" 6 12.011 4 atom 40 14 CT2 "HISD CB Carbon" 6 12.011 4 atom 41 14 CT2 "HISE CB Carbon" 6 12.011 4 atom 42 19 CH1 "HIS+ CG and CD2" 6 12.011 3 atom 43 19 CH1 "HISD CG/HISE CD2" 6 12.011 3 atom 44 19 CH1 "HISE CG/HISD CD2" 6 12.011 3 atom 45 20 CH2 "HIS+ CE1 Carbon" 6 12.011 3 atom 46 20 CH2 "HISDE CE1 Carbon" 6 12.011 3 atom 47 11 CA "PHE/TYR CG Carbon" 6 12.011 3 atom 48 11 CA "TYR CZ Carbon" 6 12.011 3 atom 49 12 CC "ASN/GLN Carbonyl" 6 12.011 3 atom 50 21 CY "TRP CG Carbon" 6 12.011 3 atom 51 11 CA "TRP CD1 Carbon" 6 12.011 3 atom 52 22 CPT "TRP CD2 Carbon" 6 12.011 3 atom 53 22 CPT "TRP CE2 Carbon" 6 12.011 3 atom 54 14 CT2 "ASP CB/GLU CG" 6 12.011 4 atom 55 12 CC "ASP/GLU Carboxylate" 6 12.011 3 atom 56 14 CT2 "MET CG Carbon" 6 12.011 4 atom 57 15 CT3 "MET CE Carbon" 6 12.011 4 atom 58 14 CT2 "LYS CE/ORN CD" 6 12.011 4 atom 59 14 CT2 "ARG CD Carbon" 6 12.011 4 atom 60 10 C "ARG CZ Carbon" 6 12.011 3 atom 61 15 CT3 "N-Methyl Amide CH3" 6 12.011 4 atom 62 23 CT "AIB Alpha Carbon" 6 12.011 4 atom 63 24 NH1 "Peptide Nitrogen" 7 14.007 3 atom 64 25 NH2 "Amide Nitrogen" 7 14.007 3 atom 65 26 NH3 "Ammonium Nitrogen" 7 14.007 4 atom 66 27 N "PRO Nitrogen" 7 14.007 3 atom 67 28 NP "N-Terminal PRO N" 7 14.007 4 atom 68 29 NR1 "HIS Ring NH" 7 14.007 3 atom 69 30 NR2 "HIS Ring N" 7 14.007 2 atom 70 31 NR3 "HIS+ Ring NH" 7 14.007 3 atom 71 32 NY "TRP Pyrrole NE1" 7 14.007 3 atom 72 33 NC2 "ARG NE Nitrogen" 7 14.007 3 atom 73 33 NC2 "ARG NZ Nitrogen" 7 14.007 3 atom 74 34 O "Peptide Oxygen" 8 15.999 1 atom 75 34 O "ASN/GLN Carbonyl" 8 15.999 1 atom 76 35 OH1 "Hydroxyl Oxygen" 8 15.999 2 atom 77 35 OH1 "Phenol Oxygen" 8 15.999 2 atom 78 36 OC "ASP/GLU Carboxylate" 8 15.999 1 atom 79 36 OC "C-Term Carboxylate" 8 15.999 1 atom 80 37 S "Thiol Sulfur" 16 32.060 2 atom 81 37 S "Sulfide Sulfur" 16 32.060 2 atom 82 38 SM "Disulfide Sulfur" 16 32.060 2 ################################ ## ## ## Van der Waals Parameters ## ## ## ################################ vdw 1 1.3200 -0.0220 vdw 2 1.3582 -0.0300 vdw 3 0.2245 -0.0460 vdw 4 1.3200 -0.0220 vdw 5 0.2245 -0.0460 vdw 6 0.9000 -0.0460 vdw 7 0.7000 -0.0460 vdw 8 1.4680 -0.0078 vdw 9 0.4500 -0.1000 vdw 10 2.0000 -0.1100 vdw 11 1.9924 -0.0700 vdw 12 2.0000 -0.0700 vdw 13 2.2750 -0.0200 vdw 14 2.1750 -0.0550 vdw 15 2.0600 -0.0800 vdw 16 2.2750 -0.0200 vdw 17 2.1750 -0.0550 vdw 18 2.1750 -0.0550 vdw 19 1.8000 -0.0500 vdw 20 1.8000 -0.0500 vdw 21 1.9924 -0.0700 vdw 22 1.8000 -0.0900 vdw 23 2.2750 -0.0200 vdw 24 1.8500 -0.2000 vdw 25 1.8500 -0.2000 vdw 26 1.8500 -0.2000 vdw 27 1.8500 -0.2000 vdw 28 1.8500 -0.2000 vdw 29 1.8500 -0.2000 vdw 30 1.8500 -0.2000 vdw 31 1.8500 -0.2000 vdw 32 1.8500 -0.2000 vdw 33 1.8500 -0.2000 vdw 34 1.7000 -0.1200 vdw 35 1.7700 -0.1521 vdw 36 1.7000 -0.1200 vdw 37 2.0000 -0.4500 vdw 38 1.9750 -0.3800 #################################### ## ## ## 1-4 Van der Waals Parameters ## ## ## #################################### vdw14 13 1.9000 -0.0100 vdw14 14 1.9000 -0.0100 vdw14 15 1.9000 -0.0100 vdw14 16 1.9000 -0.0100 vdw14 17 1.9000 -0.0100 vdw14 18 1.9000 -0.0100 vdw14 22 1.9000 -0.0900 vdw14 24 1.5500 -0.2000 vdw14 27 1.8500 -0.0001 vdw14 34 1.4000 -0.1200 ################################## ## ## ## Bond Stretching Parameters ## ## ## ################################## bond 1 10 330.00 1.1000 bond 1 11 340.00 1.0830 bond 1 12 317.13 1.1000 bond 1 13 309.00 1.1110 bond 1 14 309.00 1.1110 bond 1 15 322.00 1.1110 bond 1 17 309.00 1.1110 bond 1 18 309.00 1.1110 bond 1 21 330.00 1.0800 bond 2 11 340.00 1.0800 bond 2 21 350.00 1.0800 bond 3 24 440.00 0.9970 bond 3 25 480.00 1.0000 bond 3 29 466.00 1.0000 bond 3 31 453.00 1.0000 bond 3 32 465.00 0.9760 bond 3 35 545.00 0.9600 bond 4 13 330.00 1.0800 bond 4 14 330.00 1.0800 bond 4 15 330.00 1.0800 bond 4 16 330.00 1.0800 bond 5 24 405.00 0.9800 bond 5 25 460.00 1.0000 bond 5 26 403.00 1.0400 bond 5 28 460.00 1.0060 bond 5 33 455.00 1.0000 bond 6 19 375.00 1.0830 bond 6 20 340.00 1.0900 bond 7 20 333.00 1.0700 bond 8 19 365.00 1.0830 bond 9 37 275.00 1.3250 bond 10 13 250.00 1.4900 bond 10 14 250.00 1.4900 bond 10 15 250.00 1.4900 bond 10 16 250.00 1.4900 bond 10 24 370.00 1.3450 bond 10 27 260.00 1.3000 bond 10 33 463.00 1.3650 bond 10 34 620.00 1.2300 bond 11 11 305.00 1.3750 bond 11 14 230.00 1.4900 bond 11 15 230.00 1.4900 bond 11 21 350.00 1.3650 bond 11 22 305.00 1.3680 bond 11 32 270.00 1.3700 bond 11 35 334.30 1.4110 bond 11 36 525.00 1.2600 bond 12 13 200.00 1.5220 bond 12 14 200.00 1.5220 bond 12 15 200.00 1.5220 bond 12 16 250.00 1.4900 bond 12 25 430.00 1.3600 bond 12 34 650.00 1.2300 bond 12 36 525.00 1.2600 bond 13 13 222.50 1.5000 bond 13 14 222.50 1.5380 bond 13 15 222.50 1.5380 bond 13 24 320.00 1.4300 bond 13 26 200.00 1.4800 bond 13 35 428.00 1.4200 bond 14 14 222.50 1.5300 bond 14 15 222.50 1.5280 bond 14 19 229.63 1.5000 bond 14 21 230.00 1.5100 bond 14 24 320.00 1.4300 bond 14 25 240.00 1.4550 bond 14 26 200.00 1.4800 bond 14 33 261.00 1.4900 bond 14 35 428.00 1.4200 bond 14 36 450.00 1.3300 bond 14 37 198.00 1.8180 bond 14 38 214.00 1.8160 bond 15 15 222.50 1.5300 bond 15 19 229.63 1.5000 bond 15 24 320.00 1.4300 bond 15 25 240.00 1.4550 bond 15 26 200.00 1.4800 bond 15 33 261.00 1.4900 bond 15 35 428.00 1.4200 bond 15 36 450.00 1.3300 bond 15 37 240.00 1.8160 bond 15 38 214.00 1.8160 bond 16 17 222.50 1.5270 bond 16 27 320.00 1.4340 bond 16 28 320.00 1.4850 bond 17 17 222.50 1.5370 bond 17 18 222.50 1.5370 bond 18 27 320.00 1.4550 bond 18 28 320.00 1.5020 bond 19 19 410.00 1.3600 bond 19 29 400.00 1.3800 bond 19 30 400.00 1.3800 bond 19 31 380.00 1.3700 bond 20 29 400.00 1.3600 bond 20 30 400.00 1.3200 bond 20 31 380.00 1.3200 bond 21 22 350.00 1.4400 bond 22 22 360.00 1.4000 bond 22 32 270.00 1.3750 bond 38 38 173.00 2.0290 ################################ ## ## ## Angle Bending Parameters ## ## ## ################################ angle 3 10 34 50.00 121.70 angle 13 10 24 80.00 116.50 angle 13 10 27 20.00 112.50 angle 13 10 34 80.00 121.00 angle 14 10 24 80.00 116.50 angle 14 10 27 20.00 112.50 angle 14 10 34 80.00 121.00 angle 15 10 24 80.00 116.50 angle 15 10 27 20.00 112.50 angle 15 10 34 80.00 121.00 angle 16 10 24 80.00 116.50 angle 16 10 27 20.00 112.50 angle 16 10 34 80.00 118.00 angle 24 10 34 80.00 122.50 angle 27 10 34 80.00 122.50 angle 33 10 33 52.00 120.00 angle 1 11 11 29.00 120.00 angle 1 11 21 32.00 125.00 angle 1 11 22 41.00 122.00 angle 1 11 32 32.00 125.00 angle 2 11 11 30.00 120.00 angle 2 11 21 32.00 125.00 angle 2 11 22 30.00 122.00 angle 2 11 32 32.00 125.00 angle 11 11 11 40.00 120.00 angle 11 11 14 45.80 122.30 angle 11 11 15 45.80 122.30 angle 11 11 22 60.00 118.00 angle 11 11 35 45.20 120.00 angle 11 11 36 40.00 120.00 angle 21 11 32 120.00 110.00 angle 1 12 25 44.00 111.00 angle 1 12 34 44.00 122.00 angle 13 12 25 50.00 116.50 angle 13 12 34 15.00 121.00 angle 13 12 36 40.00 118.00 angle 14 12 25 50.00 116.50 angle 14 12 34 15.00 121.00 angle 14 12 36 40.00 118.00 angle 15 12 25 50.00 116.50 angle 15 12 34 15.00 121.00 angle 15 12 36 40.00 118.00 angle 16 12 25 80.00 112.50 angle 16 12 34 80.00 118.00 angle 16 12 36 40.00 118.00 angle 25 12 34 75.00 122.50 angle 36 12 36 100.00 124.00 angle 1 13 1 35.50 109.00 angle 1 13 10 33.00 109.50 angle 1 13 13 34.50 110.10 angle 1 13 14 34.50 110.10 angle 1 13 15 34.50 110.10 angle 1 13 35 45.90 108.89 angle 4 13 10 50.00 109.50 angle 4 13 12 50.00 109.50 angle 4 13 13 35.00 111.00 angle 4 13 14 35.00 111.00 angle 4 13 15 35.00 111.00 angle 4 13 24 48.00 108.00 angle 4 13 26 51.50 107.50 angle 10 13 13 52.00 108.00 angle 10 13 14 52.00 108.00 angle 10 13 15 52.00 108.00 angle 10 13 24 50.00 107.00 angle 10 13 26 43.70 110.00 angle 12 13 13 52.00 108.00 angle 12 13 14 52.00 108.00 angle 12 13 15 52.00 108.00 angle 12 13 24 50.00 107.00 angle 12 13 26 43.70 110.00 angle 13 13 13 53.35 111.00 angle 13 13 14 53.35 111.00 angle 13 13 15 53.35 108.50 angle 13 13 24 70.00 113.50 angle 13 13 26 67.70 110.00 angle 13 13 35 75.70 110.10 angle 14 13 15 53.35 114.00 angle 14 13 24 70.00 113.50 angle 14 13 26 67.70 110.00 angle 15 13 15 53.35 114.00 angle 15 13 24 70.00 113.50 angle 15 13 26 67.70 110.00 angle 15 13 35 75.70 110.10 angle 1 14 1 35.50 109.00 angle 1 14 10 33.00 109.50 angle 1 14 11 49.30 107.50 angle 1 14 12 33.00 109.50 angle 1 14 13 33.43 110.10 angle 1 14 14 26.50 110.10 angle 1 14 15 34.60 110.10 angle 1 14 19 33.43 109.50 angle 1 14 21 33.43 109.50 angle 1 14 24 51.50 109.50 angle 1 14 26 45.00 107.50 angle 1 14 33 51.50 107.50 angle 1 14 35 45.90 108.89 angle 1 14 36 65.00 118.30 angle 1 14 37 46.10 111.30 angle 1 14 38 38.00 111.00 angle 4 14 4 36.00 115.00 angle 4 14 10 50.00 109.50 angle 4 14 12 50.00 109.50 angle 4 14 24 48.00 108.00 angle 4 14 25 38.00 109.50 angle 4 14 26 51.50 107.50 angle 10 14 14 52.00 108.00 angle 10 14 24 50.00 107.00 angle 10 14 26 43.70 110.00 angle 11 14 13 51.80 107.50 angle 11 14 15 51.80 107.50 angle 12 14 13 52.00 108.00 angle 12 14 14 52.00 108.00 angle 12 14 24 50.00 107.00 angle 12 14 26 43.70 110.00 angle 13 14 13 58.35 113.50 angle 13 14 14 58.35 113.50 angle 13 14 15 58.35 113.50 angle 13 14 19 58.35 113.00 angle 13 14 21 58.35 114.00 angle 13 14 35 75.70 110.10 angle 13 14 37 58.00 112.50 angle 13 14 38 58.00 112.50 angle 14 14 14 58.35 113.60 angle 14 14 15 58.00 115.00 angle 14 14 24 70.00 113.50 angle 14 14 26 67.70 110.00 angle 14 14 33 67.70 107.50 angle 14 14 35 75.70 110.10 angle 14 14 37 58.00 114.50 angle 15 14 15 53.35 114.00 angle 15 14 19 58.35 113.00 angle 15 14 21 58.35 114.00 angle 15 14 35 75.70 110.10 angle 15 14 36 65.00 122.00 angle 15 14 37 58.00 114.50 angle 1 15 1 35.50 108.40 angle 1 15 10 33.00 109.50 angle 1 15 11 49.30 107.50 angle 1 15 12 33.00 109.50 angle 1 15 13 33.43 110.10 angle 1 15 14 34.60 110.10 angle 1 15 15 37.50 110.10 angle 1 15 19 33.43 109.50 angle 1 15 24 51.50 109.50 angle 1 15 25 38.00 109.50 angle 1 15 26 45.00 107.50 angle 1 15 33 51.50 107.50 angle 1 15 35 45.90 108.89 angle 1 15 36 65.00 118.30 angle 1 15 37 46.10 111.30 angle 1 15 38 38.00 111.00 angle 4 15 10 50.00 109.50 angle 13 15 14 58.35 113.50 angle 4 16 10 50.00 112.00 angle 4 16 12 50.00 112.00 angle 4 16 17 35.00 118.00 angle 4 16 27 48.00 112.00 angle 4 16 28 51.50 107.50 angle 10 16 17 52.00 112.30 angle 10 16 27 50.00 108.20 angle 10 16 28 50.00 106.00 angle 12 16 17 52.00 112.30 angle 12 16 27 50.00 108.20 angle 12 16 28 50.00 106.00 angle 17 16 27 70.00 110.80 angle 17 16 28 70.00 108.50 angle 1 17 1 35.50 109.00 angle 1 17 16 33.43 110.10 angle 1 17 17 26.50 110.10 angle 1 17 18 26.50 110.10 angle 16 17 17 70.00 108.50 angle 17 17 18 70.00 108.50 angle 1 18 1 35.50 109.00 angle 1 18 17 26.50 110.10 angle 1 18 27 48.00 108.00 angle 1 18 28 51.50 109.15 angle 17 18 27 70.00 110.50 angle 17 18 28 70.00 108.50 angle 6 19 19 22.00 130.00 angle 6 19 31 22.00 122.00 angle 8 19 19 25.00 130.00 angle 8 19 29 25.00 124.00 angle 8 19 30 25.00 120.00 angle 14 19 19 45.80 130.00 angle 14 19 29 45.80 124.00 angle 14 19 30 45.80 120.00 angle 14 19 31 45.80 122.00 angle 15 19 19 45.80 130.00 angle 15 19 29 45.80 124.00 angle 19 19 29 130.00 106.00 angle 19 19 30 130.00 110.00 angle 19 19 31 145.00 108.00 angle 6 20 29 25.00 122.50 angle 6 20 30 25.00 125.00 angle 7 20 31 32.00 126.00 angle 29 20 30 130.00 112.50 angle 31 20 31 145.00 108.00 angle 1 21 11 20.00 126.40 angle 1 21 22 32.00 126.40 angle 2 21 11 32.00 126.40 angle 2 21 22 32.00 126.40 angle 11 21 14 45.80 129.40 angle 11 21 22 120.00 107.40 angle 14 21 22 45.80 124.00 angle 11 22 21 160.00 130.60 angle 11 22 22 60.00 122.00 angle 11 22 32 160.00 130.60 angle 21 22 22 110.00 107.40 angle 22 22 32 110.00 107.40 angle 3 24 10 34.00 123.00 angle 3 24 13 35.00 117.00 angle 3 24 14 35.00 117.00 angle 3 24 15 35.00 117.00 angle 10 24 13 50.00 120.00 angle 10 24 14 50.00 120.00 angle 10 24 15 50.00 120.00 angle 3 25 3 23.00 120.00 angle 3 25 12 50.00 120.00 angle 5 25 5 39.00 106.50 angle 5 25 14 50.00 111.00 angle 5 25 15 50.00 111.00 angle 5 26 5 44.00 109.50 angle 5 26 13 30.00 109.50 angle 5 26 14 30.00 109.50 angle 5 26 15 30.00 109.50 angle 10 27 16 60.00 117.00 angle 10 27 18 60.00 117.00 angle 16 27 18 100.00 114.20 angle 5 28 5 51.00 107.50 angle 5 28 16 33.00 109.50 angle 5 28 18 33.00 109.50 angle 16 28 18 100.00 111.00 angle 3 29 19 30.00 125.50 angle 3 29 20 30.00 127.00 angle 19 29 20 130.00 107.50 angle 19 30 20 130.00 104.00 angle 3 31 19 25.00 126.00 angle 3 31 20 25.00 126.00 angle 19 31 20 145.00 108.00 angle 3 32 11 28.00 126.00 angle 3 32 22 28.00 126.00 angle 11 32 22 110.00 108.00 angle 5 33 5 25.00 120.00 angle 5 33 10 49.00 120.00 angle 5 33 14 40.40 120.00 angle 5 33 15 40.40 120.00 angle 10 33 14 62.30 120.00 angle 10 33 15 62.30 120.00 angle 3 35 11 65.00 108.00 angle 3 35 13 57.50 106.00 angle 3 35 14 57.50 106.00 angle 3 35 15 57.50 106.00 angle 9 37 14 38.80 95.00 angle 9 37 15 43.00 95.00 angle 14 37 15 34.00 95.00 angle 14 38 38 72.50 103.30 angle 15 38 38 72.50 103.30 ############################### ## ## ## Urey-Bradley Parameters ## ## ## ############################### ureybrad 33 10 33 90.00 2.3642 ureybrad 1 11 11 25.00 2.1525 ureybrad 1 11 21 25.00 2.1730 ureybrad 1 11 32 25.00 2.1770 ureybrad 2 11 11 22.00 2.1525 ureybrad 2 11 21 25.00 2.1730 ureybrad 2 11 22 22.00 2.1460 ureybrad 2 11 32 25.00 2.1770 ureybrad 11 11 11 35.00 2.4162 ureybrad 21 11 32 25.00 2.2400 ureybrad 1 12 25 50.00 1.9800 ureybrad 13 12 25 50.00 2.4500 ureybrad 13 12 34 50.00 2.4400 ureybrad 13 12 36 50.00 2.3880 ureybrad 14 12 25 50.00 2.4500 ureybrad 14 12 34 50.00 2.4400 ureybrad 14 12 36 50.00 2.3880 ureybrad 15 12 25 50.00 2.4500 ureybrad 15 12 34 50.00 2.4400 ureybrad 15 12 36 50.00 2.3880 ureybrad 16 12 36 50.00 2.3880 ureybrad 25 12 34 50.00 2.3700 ureybrad 36 12 36 70.00 2.2250 ureybrad 1 13 1 5.40 1.8020 ureybrad 1 13 10 30.00 2.1630 ureybrad 1 13 13 22.53 2.1790 ureybrad 1 13 14 22.53 2.1790 ureybrad 1 13 15 22.53 2.1790 ureybrad 13 13 13 8.00 2.5610 ureybrad 13 13 14 8.00 2.5610 ureybrad 13 13 15 8.00 2.5610 ureybrad 14 13 15 8.00 2.5610 ureybrad 15 13 15 8.00 2.5610 ureybrad 1 14 1 5.40 1.8020 ureybrad 1 14 10 30.00 2.1630 ureybrad 1 14 12 30.00 2.1630 ureybrad 1 14 13 22.53 2.1790 ureybrad 1 14 14 22.53 2.1790 ureybrad 1 14 15 22.53 2.1790 ureybrad 1 14 26 35.00 2.1010 ureybrad 4 14 25 50.00 2.1400 ureybrad 13 14 13 11.16 2.5610 ureybrad 13 14 14 11.16 2.5610 ureybrad 13 14 15 11.16 2.5610 ureybrad 14 14 14 11.16 2.5610 ureybrad 14 14 15 8.00 2.5610 ureybrad 15 14 15 8.00 2.5610 ureybrad 1 15 1 5.40 1.8020 ureybrad 1 15 10 30.00 2.1630 ureybrad 1 15 12 30.00 2.1630 ureybrad 1 15 13 22.53 2.1790 ureybrad 1 15 14 22.53 2.1790 ureybrad 1 15 15 22.53 2.1790 ureybrad 1 15 25 50.00 2.1400 ureybrad 1 15 26 35.00 2.1010 ureybrad 13 15 14 11.16 2.5610 ureybrad 1 17 1 5.40 1.8020 ureybrad 1 17 16 22.53 2.1790 ureybrad 1 17 17 22.53 2.1790 ureybrad 1 17 18 22.53 2.1790 ureybrad 1 18 1 5.40 1.8020 ureybrad 1 18 17 22.53 2.1790 ureybrad 6 19 19 15.00 2.2150 ureybrad 6 19 31 15.00 2.1800 ureybrad 8 19 19 20.00 2.2000 ureybrad 8 19 29 20.00 2.1400 ureybrad 8 19 30 20.00 2.1400 ureybrad 6 20 29 20.00 2.1400 ureybrad 6 20 30 20.00 2.1200 ureybrad 7 20 31 25.00 2.1400 ureybrad 1 21 11 25.00 2.1860 ureybrad 1 21 22 25.00 2.2550 ureybrad 2 21 11 25.00 2.1860 ureybrad 2 21 22 25.00 2.2550 ureybrad 11 21 22 25.00 2.2610 ureybrad 5 26 13 20.00 2.0740 ureybrad 5 26 14 20.00 2.0740 ureybrad 5 26 15 20.00 2.0740 ureybrad 5 28 16 4.00 2.0560 ureybrad 5 28 18 4.00 2.0560 ureybrad 3 29 19 20.00 2.1500 ureybrad 3 29 20 20.00 2.1400 ureybrad 3 31 19 15.00 2.1300 ureybrad 3 31 20 15.00 2.0900 #################################### ## ## ## Improper Dihedral Parameters ## ## ## #################################### ################################################################## ## ## ## Following CHARMM style, the improper for a trigonal atom ## ## D bonded to atoms A, B and C could be input as improper ## ## dihedral angle D-A-B-C. The actual angle computed by the ## ## program is then literally the dihedral D-A-B-C, which will ## ## always have as its ideal value zero degrees. In general ## ## D-A-B-C is different from D-B-A-C; the order of the three ## ## peripheral atoms matters. In the original CHARMM parameter ## ## files, the trigonal atom is often listed last; ie, as ## ## C-B-A-D instead of D-A-B-C. ## ## ## ## Some of the improper angles are "double counted" in the ## ## CHARMM protein parameter set. Since Tinker uses only one ## ## improper parameter per site, we have doubled these force ## ## constants in the Tinker version of the CHARMM parameters. ## ## Symmetric parameters, which are the origin of the "double ## ## counted" CHARMM values, are handled in the Tinker package ## ## by assigning all symmetric states and using the Tinker ## ## force constant divided by the symmetry number. ## ## ## ## Below are the original CHARMM improper parameters: ## ## ## ## improper 6 29 30 20 0.50 0.00 ## ## improper 6 30 29 20 0.50 0.00 ## ## improper 8 19 29 19 0.50 0.00 ## ## improper 8 19 30 19 0.50 0.00 ## ## improper 8 19 31 19 1.00 0.00 ## ## improper 8 29 19 19 0.50 0.00 ## ## improper 8 30 19 19 0.50 0.00 ## ## improper 27 10 16 18 0.00 0.00 ## ## improper 29 19 20 3 0.45 0.00 ## ## improper 29 20 19 3 0.45 0.00 ## ## improper 31 19 20 3 1.20 0.00 ## ## improper 31 20 19 3 1.20 0.00 ## ## improper 32 11 21 22 100.00 0.00 ## ## improper 34 16 25 12 45.00 0.00 ## ## improper 34 13 25 12 45.00 0.00 ## ## improper 34 14 25 12 45.00 0.00 ## ## improper 34 15 25 12 45.00 0.00 ## ## improper 34 1 25 12 45.00 0.00 ## ## improper 34 27 14 12 120.00 0.00 ## ## improper 34 25 16 12 45.00 0.00 ## ## improper 34 25 13 12 45.00 0.00 ## ## improper 34 25 14 12 45.00 0.00 ## ## improper 34 25 15 12 45.00 0.00 ## ## improper 34 25 1 12 45.00 0.00 ## ## improper 33 X X 10 40.00 0.00 ## ## improper 24 X X 3 20.00 0.00 ## ## improper 25 X X 3 4.00 0.00 ## ## improper 34 X X 10 120.00 0.00 ## ## improper 36 X X 12 96.00 0.00 ## ## ## ################################################################## improper 10 13 24 34 120.00 0.00 improper 10 13 25 34 90.00 0.00 improper 10 13 27 34 120.00 0.00 improper 10 14 24 34 120.00 0.00 improper 10 14 25 34 90.00 0.00 improper 10 14 27 34 120.00 0.00 improper 10 15 24 34 120.00 0.00 improper 10 15 25 34 90.00 0.00 improper 10 15 27 34 120.00 0.00 improper 10 16 24 34 120.00 0.00 improper 10 16 25 34 90.00 0.00 improper 10 16 27 34 120.00 0.00 improper 10 33 33 33 40.00 0.00 improper 12 14 25 34 90.00 0.00 improper 12 36 13 36 96.00 0.00 improper 12 36 14 36 96.00 0.00 improper 19 19 29 8 1.00 0.00 improper 19 19 30 8 1.00 0.00 improper 20 30 29 6 1.00 0.00 improper 24 10 13 3 20.00 0.00 improper 24 10 14 3 20.00 0.00 improper 24 10 15 3 20.00 0.00 improper 25 10 3 3 8.00 0.00 improper 25 12 3 3 8.00 0.00 improper 27 10 16 18 0.00 0.00 improper 29 20 19 3 0.90 0.00 improper 31 20 19 3 2.40 0.00 ############################ ## ## ## Torsional Parameters ## ## ## ############################ ############################################################## ## ## ## Below are the wildcard CHARMM torsional parameters: ## ## ## ## torsion X 10 16 X 0.000 180.0 6 ## ## torsion X 10 33 X 2.250 180.0 2 ## ## torsion X 11 14 X 0.000 0.0 6 ## ## torsion X 11 15 X 0.000 0.0 6 ## ## torsion X 12 13 X 0.050 180.0 6 ## ## torsion X 12 14 X 0.050 180.0 6 ## ## torsion X 12 15 X 0.050 180.0 6 ## ## torsion X 12 16 X 0.000 180.0 6 ## ## torsion X 13 13 X 0.200 0.0 3 ## ## torsion X 13 14 X 0.200 0.0 3 ## ## torsion X 13 15 X 0.200 0.0 3 ## ## torsion X 13 26 X 0.100 0.0 3 ## ## torsion X 13 35 X 0.140 0.0 3 ## ## torsion X 14 14 X 0.195 0.0 3 ## ## torsion X 14 15 X 0.160 0.0 3 ## ## torsion X 14 26 X 0.100 0.0 3 ## ## torsion X 14 33 X 0.000 180.0 6 ## ## torsion X 14 35 X 0.140 0.0 3 ## ## torsion X 15 15 X 0.155 0.0 3 ## ## torsion X 15 25 X 0.110 0.0 3 ## ## torsion X 15 26 X 0.090 0.0 3 ## ## torsion X 15 33 X 0.000 180.0 6 ## ## torsion X 15 35 X 0.140 0.0 3 ## ## torsion X 16 17 X 0.140 0.0 3 ## ## torsion X 17 17 X 0.160 0.0 3 ## ## torsion X 17 18 X 0.140 0.0 3 ## ## torsion X 22 22 X 0.000 180.0 2 ## ## ## ############################################################## torsion 24 10 13 4 torsion 24 10 13 13 torsion 24 10 13 14 torsion 24 10 13 15 torsion 24 10 13 24 0.600 0.0 1 torsion 24 10 13 26 0.600 0.0 1 torsion 27 10 13 4 torsion 27 10 13 13 torsion 27 10 13 14 torsion 27 10 13 15 torsion 27 10 13 24 0.400 0.0 1 torsion 27 10 13 26 0.400 0.0 1 torsion 34 10 13 4 torsion 34 10 13 13 1.400 0.0 1 torsion 34 10 13 14 1.400 0.0 1 torsion 34 10 13 15 1.400 0.0 1 torsion 34 10 13 24 torsion 34 10 13 26 torsion 24 10 14 1 torsion 24 10 14 4 torsion 24 10 14 14 torsion 24 10 14 24 0.600 0.0 1 torsion 24 10 14 26 0.400 0.0 1 torsion 27 10 14 4 torsion 27 10 14 24 0.400 0.0 1 torsion 27 10 14 26 0.400 0.0 1 torsion 34 10 14 1 torsion 34 10 14 4 torsion 34 10 14 14 1.400 0.0 1 torsion 34 10 14 24 torsion 34 10 14 26 torsion 24 10 15 1 torsion 27 10 15 1 torsion 34 10 15 1 torsion 24 10 16 4 0.400 180.0 1 0.600 0.0 2 torsion 24 10 16 17 0.400 0.0 1 0.600 0.0 2 torsion 24 10 16 27 0.300 0.0 1 -0.300 0.0 4 torsion 24 10 16 28 0.300 0.0 1 torsion 27 10 16 4 0.400 180.0 1 0.600 0.0 2 torsion 27 10 16 17 0.400 0.0 1 0.600 0.0 2 torsion 27 10 16 27 0.300 0.0 1 -0.300 0.0 4 torsion 27 10 16 28 0.300 0.0 1 torsion 34 10 16 4 0.400 0.0 1 0.600 0.0 2 torsion 34 10 16 17 0.400 180.0 1 0.600 0.0 2 torsion 34 10 16 27 -0.300 0.0 4 torsion 34 10 16 28 torsion 13 10 24 3 2.500 180.0 2 torsion 13 10 24 13 1.600 0.0 1 2.500 180.0 2 torsion 13 10 24 14 1.600 0.0 1 2.500 180.0 2 torsion 13 10 24 15 1.600 0.0 1 2.500 180.0 2 torsion 14 10 24 3 2.500 180.0 2 torsion 14 10 24 13 1.600 0.0 1 2.500 180.0 2 torsion 14 10 24 14 1.600 0.0 1 2.500 180.0 2 torsion 14 10 24 15 1.600 0.0 1 2.500 180.0 2 torsion 15 10 24 3 2.500 180.0 2 torsion 15 10 24 13 1.600 0.0 1 2.500 180.0 2 torsion 15 10 24 14 1.600 0.0 1 2.500 180.0 2 torsion 15 10 24 15 1.600 0.0 1 2.500 180.0 2 torsion 16 10 24 3 2.500 180.0 2 torsion 16 10 24 13 1.600 0.0 1 2.500 180.0 2 torsion 16 10 24 14 1.600 0.0 1 2.500 180.0 2 torsion 16 10 24 15 1.600 0.0 1 2.500 180.0 2 torsion 34 10 24 3 2.500 180.0 2 torsion 34 10 24 13 2.500 180.0 2 torsion 34 10 24 14 2.500 180.0 2 torsion 34 10 24 15 2.500 180.0 2 torsion 13 10 27 16 2.750 180.0 2 0.300 0.0 4 torsion 13 10 27 18 2.750 180.0 2 0.300 0.0 4 torsion 14 10 27 16 2.750 180.0 2 0.300 0.0 4 torsion 14 10 27 18 2.750 180.0 2 0.300 0.0 4 torsion 15 10 27 16 2.750 180.0 2 0.300 0.0 4 torsion 15 10 27 18 2.750 180.0 2 0.300 0.0 4 torsion 16 10 27 16 2.750 180.0 2 0.300 0.0 4 torsion 16 10 27 18 2.750 180.0 2 0.300 0.0 4 torsion 34 10 27 16 2.750 180.0 2 0.300 0.0 4 torsion 34 10 27 18 2.750 180.0 2 0.300 0.0 4 torsion 33 10 33 5 2.250 180.0 2 torsion 33 10 33 14 2.250 180.0 2 torsion 1 11 11 1 2.500 180.0 2 torsion 1 11 11 11 3.500 180.0 2 torsion 1 11 11 22 3.500 180.0 2 torsion 2 11 11 2 2.400 180.0 2 torsion 2 11 11 11 4.200 180.0 2 torsion 2 11 11 14 4.200 180.0 2 torsion 2 11 11 15 4.200 180.0 2 torsion 2 11 11 22 3.000 180.0 2 torsion 2 11 11 35 4.200 180.0 2 torsion 2 11 11 36 4.200 180.0 2 torsion 11 11 11 11 3.100 180.0 2 torsion 11 11 11 14 3.100 180.0 2 torsion 11 11 11 15 3.100 180.0 2 torsion 11 11 11 22 3.100 180.0 2 torsion 11 11 11 35 3.100 180.0 2 torsion 11 11 11 36 3.100 180.0 2 torsion 11 11 14 1 torsion 11 11 14 13 0.230 180.0 2 torsion 11 11 14 15 0.230 180.0 2 torsion 1 11 21 1 1.200 180.0 2 torsion 1 11 21 14 1.200 180.0 2 torsion 1 11 21 22 1.200 180.0 2 torsion 2 11 21 2 1.000 180.0 2 torsion 2 11 21 14 1.200 180.0 2 torsion 2 11 21 22 2.000 180.0 2 torsion 22 11 21 1 1.200 180.0 2 torsion 32 11 21 1 3.500 180.0 2 torsion 32 11 21 2 3.500 180.0 2 torsion 32 11 21 14 3.500 180.0 2 torsion 32 11 21 22 4.000 180.0 2 torsion 1 11 22 21 4.000 180.0 2 torsion 1 11 22 22 3.000 180.0 2 torsion 1 11 22 32 4.000 180.0 2 torsion 2 11 22 21 3.000 180.0 2 torsion 2 11 22 22 3.000 180.0 2 torsion 2 11 22 32 3.000 180.0 2 torsion 11 11 22 21 3.000 180.0 2 torsion 11 11 22 22 3.100 180.0 2 torsion 11 11 22 32 2.800 180.0 2 torsion 1 11 32 3 1.000 180.0 2 torsion 1 11 32 22 3.000 180.0 2 torsion 2 11 32 3 0.400 180.0 2 torsion 2 11 32 22 2.000 180.0 2 torsion 21 11 32 3 0.800 180.0 2 torsion 21 11 32 22 5.000 180.0 2 torsion 11 11 35 3 0.990 180.0 2 torsion 25 12 13 26 0.400 0.0 1 0.050 180.0 6 torsion 36 12 13 4 0.050 180.0 6 torsion 36 12 13 13 0.050 180.0 6 torsion 36 12 13 14 0.050 180.0 6 torsion 36 12 13 15 0.050 180.0 6 torsion 36 12 13 24 0.050 180.0 6 torsion 36 12 13 26 3.200 180.0 2 0.050 180.0 6 torsion 25 12 14 1 torsion 25 12 14 13 0.050 180.0 6 torsion 25 12 14 14 0.050 180.0 6 torsion 25 12 14 26 0.400 0.0 1 0.050 180.0 6 torsion 34 12 14 1 torsion 34 12 14 13 0.050 180.0 6 torsion 34 12 14 14 0.050 180.0 6 torsion 36 12 14 1 0.050 180.0 6 torsion 36 12 14 4 0.050 180.0 6 torsion 36 12 14 13 0.050 180.0 6 torsion 36 12 14 14 0.050 180.0 6 torsion 36 12 14 24 0.050 180.0 6 torsion 36 12 14 26 3.200 180.0 2 0.050 180.0 6 torsion 25 12 16 4 0.400 180.0 1 0.600 0.0 2 torsion 25 12 16 17 0.400 0.0 1 0.600 0.0 2 torsion 25 12 16 27 0.300 0.0 1 -0.300 0.0 4 torsion 25 12 16 28 0.300 0.0 1 torsion 34 12 16 4 0.400 0.0 1 0.600 0.0 2 torsion 34 12 16 17 0.400 180.0 1 0.600 0.0 2 torsion 34 12 16 27 -0.300 0.0 4 torsion 36 12 16 4 0.160 0.0 3 torsion 36 12 16 17 0.160 0.0 3 torsion 36 12 16 27 0.160 0.0 3 torsion 36 12 16 28 0.160 0.0 3 torsion 1 12 25 3 1.400 180.0 2 torsion 13 12 25 3 torsion 14 12 25 3 torsion 15 12 25 3 torsion 16 12 25 3 torsion 34 12 25 3 1.400 180.0 2 torsion 1 13 13 4 0.200 0.0 3 torsion 1 13 13 10 0.200 0.0 3 torsion 1 13 13 12 0.200 0.0 3 torsion 1 13 13 24 0.200 0.0 3 torsion 1 13 13 26 0.200 0.0 3 torsion 4 13 13 14 0.200 0.0 3 torsion 4 13 13 15 0.200 0.0 3 torsion 4 13 13 35 0.200 0.0 3 torsion 10 13 13 14 0.200 0.0 3 torsion 10 13 13 15 0.200 0.0 3 torsion 10 13 13 35 0.200 0.0 3 torsion 12 13 13 14 0.200 0.0 3 torsion 12 13 13 15 0.200 0.0 3 torsion 12 13 13 35 0.200 0.0 3 torsion 14 13 13 24 0.200 0.0 3 torsion 14 13 13 26 0.200 0.0 3 torsion 15 13 13 24 0.200 0.0 3 torsion 15 13 13 26 0.200 0.0 3 torsion 24 13 13 35 0.200 0.0 3 torsion 26 13 13 35 0.200 0.0 3 torsion 1 13 14 1 0.200 0.0 3 torsion 1 13 14 11 0.040 0.0 3 torsion 1 13 14 13 0.200 0.0 3 torsion 1 13 14 15 0.200 0.0 3 torsion 4 13 14 1 0.200 0.0 3 torsion 4 13 14 11 0.200 0.0 3 torsion 4 13 14 12 0.200 0.0 3 torsion 4 13 14 13 0.200 0.0 3 torsion 4 13 14 14 0.200 0.0 3 torsion 4 13 14 19 0.200 0.0 3 torsion 4 13 14 21 0.200 0.0 3 torsion 4 13 14 35 0.200 0.0 3 torsion 4 13 14 37 0.200 0.0 3 torsion 4 13 14 38 0.200 0.0 3 torsion 10 13 14 1 0.200 0.0 3 torsion 10 13 14 11 0.040 0.0 3 torsion 10 13 14 12 0.200 0.0 3 torsion 10 13 14 13 0.200 0.0 3 torsion 10 13 14 14 0.200 0.0 3 torsion 10 13 14 19 0.200 0.0 3 torsion 10 13 14 21 0.200 0.0 3 torsion 10 13 14 35 0.200 0.0 3 torsion 10 13 14 37 0.200 0.0 3 torsion 10 13 14 38 0.200 0.0 3 torsion 12 13 14 1 0.200 0.0 3 torsion 12 13 14 11 0.040 0.0 3 torsion 12 13 14 12 0.200 0.0 3 torsion 12 13 14 13 0.200 0.0 3 torsion 12 13 14 14 0.200 0.0 3 torsion 12 13 14 19 0.200 0.0 3 torsion 12 13 14 21 0.200 0.0 3 torsion 12 13 14 35 0.200 0.0 3 torsion 12 13 14 37 0.200 0.0 3 torsion 12 13 14 38 0.200 0.0 3 torsion 13 13 14 1 0.200 0.0 3 torsion 13 13 14 15 0.200 0.0 3 torsion 15 13 14 1 0.200 0.0 3 torsion 15 13 14 13 0.200 0.0 3 torsion 15 13 14 15 0.200 0.0 3 torsion 24 13 14 1 0.200 0.0 3 torsion 24 13 14 11 0.200 0.0 3 torsion 24 13 14 12 0.200 0.0 3 torsion 24 13 14 13 0.200 0.0 3 torsion 24 13 14 14 0.200 0.0 3 torsion 24 13 14 19 0.200 0.0 3 torsion 24 13 14 21 0.200 0.0 3 torsion 24 13 14 35 0.200 0.0 3 torsion 24 13 14 37 0.200 0.0 3 torsion 24 13 14 38 0.200 0.0 3 torsion 26 13 14 1 0.200 0.0 3 torsion 26 13 14 11 0.200 0.0 3 torsion 26 13 14 12 0.200 0.0 3 torsion 26 13 14 13 0.200 0.0 3 torsion 26 13 14 14 0.200 0.0 3 torsion 26 13 14 19 0.200 0.0 3 torsion 26 13 14 21 0.200 0.0 3 torsion 26 13 14 35 0.200 0.0 3 torsion 26 13 14 37 0.200 0.0 3 torsion 26 13 14 38 0.200 0.0 3 torsion 27 13 14 11 0.040 0.0 3 torsion 1 13 15 1 0.200 0.0 3 torsion 4 13 15 1 0.200 0.0 3 torsion 10 13 15 1 0.200 0.0 3 torsion 12 13 15 1 0.200 0.0 3 torsion 13 13 15 1 0.200 0.0 3 torsion 14 13 15 1 0.200 0.0 3 torsion 15 13 15 1 0.200 0.0 3 torsion 24 13 15 1 0.200 0.0 3 torsion 25 13 15 1 0.200 0.0 3 torsion 26 13 15 1 0.200 0.0 3 torsion 35 13 15 1 0.200 0.0 3 torsion 4 13 24 3 torsion 4 13 24 10 torsion 10 13 24 3 torsion 10 13 24 10 0.200 180.0 1 torsion 13 13 24 3 torsion 13 13 24 10 1.800 0.0 1 torsion 14 13 24 3 torsion 14 13 24 10 1.800 0.0 1 torsion 15 13 24 3 torsion 15 13 24 10 1.800 0.0 1 torsion 12 13 24 3 torsion 12 13 24 10 0.200 180.0 1 torsion 4 13 26 5 0.100 0.0 3 torsion 10 13 26 5 0.100 0.0 3 torsion 12 13 26 5 0.100 0.0 3 torsion 13 13 26 5 0.100 0.0 3 torsion 14 13 26 5 0.100 0.0 3 torsion 15 13 26 5 0.100 0.0 3 torsion 1 13 35 3 0.140 0.0 3 torsion 13 13 35 3 1.330 0.0 1 0.180 0.0 2 0.320 0.0 3 torsion 15 13 35 3 1.330 0.0 1 0.180 0.0 2 0.320 0.0 3 torsion 1 14 14 1 0.195 0.0 3 torsion 1 14 14 12 0.195 0.0 3 torsion 1 14 14 14 0.195 0.0 3 torsion 1 14 14 15 0.195 0.0 3 torsion 1 14 14 26 0.195 0.0 3 torsion 1 14 14 33 0.195 0.0 3 torsion 1 14 14 37 0.010 0.0 3 torsion 1 14 14 38 0.010 0.0 3 torsion 1 14 14 13 0.195 0.0 3 torsion 12 14 14 13 0.195 0.0 3 torsion 13 14 14 14 0.195 0.0 3 torsion 13 14 14 37 0.195 0.0 3 torsion 14 14 14 14 0.150 0.0 1 0.195 0.0 3 torsion 14 14 14 15 0.150 0.0 1 0.195 0.0 3 torsion 14 14 14 26 0.195 0.0 3 torsion 14 14 14 33 0.195 0.0 3 torsion 15 14 14 15 0.150 0.0 1 0.195 0.0 3 torsion 1 14 15 1 0.160 0.0 3 torsion 11 14 15 1 0.040 0.0 3 torsion 13 14 15 1 0.160 0.0 3 torsion 14 14 15 1 0.160 0.0 3 torsion 1 14 19 19 torsion 1 14 19 29 0.190 0.0 3 torsion 1 14 19 30 0.190 0.0 3 torsion 1 14 19 31 0.190 0.0 3 torsion 13 14 19 19 0.200 0.0 1 0.270 0.0 2 torsion 13 14 19 29 0.190 0.0 3 torsion 13 14 19 30 0.190 0.0 3 torsion 13 14 19 31 0.190 0.0 3 torsion 14 14 19 19 0.400 0.0 1 torsion 14 14 19 29 0.190 0.0 3 torsion 14 14 19 30 0.190 0.0 3 torsion 14 14 19 31 0.190 0.0 3 torsion 15 14 19 19 0.200 0.0 1 0.270 0.0 2 torsion 15 14 19 29 0.190 0.0 3 torsion 15 14 19 30 0.190 0.0 3 torsion 15 14 19 31 0.190 0.0 3 torsion 1 14 21 11 0.250 180.0 2 torsion 1 14 21 22 0.250 180.0 2 torsion 13 14 21 11 0.230 180.0 2 torsion 13 14 21 22 0.230 180.0 2 torsion 15 14 21 11 0.230 180.0 2 torsion 15 14 21 22 0.230 180.0 2 torsion 1 14 24 3 torsion 1 14 24 10 torsion 4 14 24 3 torsion 4 14 24 10 torsion 10 14 24 3 torsion 10 14 24 10 0.200 180.0 1 torsion 12 14 24 3 torsion 12 14 24 10 0.200 180.0 1 torsion 14 14 24 3 torsion 14 14 24 10 1.800 0.0 1 torsion 15 14 24 3 torsion 4 14 25 5 0.110 0.0 3 torsion 1 14 26 5 0.100 0.0 3 torsion 4 14 26 5 0.100 0.0 3 torsion 10 14 26 5 0.100 0.0 3 torsion 12 14 26 5 0.100 0.0 3 torsion 14 14 26 5 0.100 0.0 3 torsion 1 14 33 5 torsion 1 14 33 10 torsion 14 14 33 5 torsion 14 14 33 10 torsion 1 14 35 3 0.140 0.0 3 torsion 13 14 35 3 1.300 0.0 1 0.300 0.0 2 0.420 0.0 3 torsion 14 14 35 3 1.300 0.0 1 0.300 0.0 2 0.420 0.0 3 torsion 15 14 35 3 1.300 0.0 1 0.300 0.0 2 0.420 0.0 3 torsion 1 14 37 9 0.200 0.0 3 torsion 1 14 37 15 0.280 0.0 3 torsion 13 14 37 9 0.240 0.0 1 0.150 0.0 2 0.270 0.0 3 torsion 14 14 37 15 0.240 180.0 1 0.370 0.0 3 torsion 15 14 37 9 0.240 0.0 1 0.150 0.0 2 0.270 0.0 3 torsion 15 14 37 15 0.240 180.0 1 0.370 0.0 3 torsion 1 14 38 38 0.158 0.0 3 torsion 13 14 38 38 0.310 0.0 3 torsion 14 14 38 38 0.310 0.0 3 torsion 1 15 19 19 torsion 1 15 19 29 0.190 0.0 3 torsion 1 15 19 30 0.190 0.0 3 torsion 1 15 19 31 0.190 0.0 3 torsion 1 15 24 3 torsion 1 15 24 10 torsion 4 15 24 3 torsion 4 15 24 10 torsion 1 15 37 9 0.200 0.0 3 torsion 1 15 37 14 0.280 0.0 3 torsion 1 15 38 38 0.158 0.0 3 torsion 4 16 17 1 0.140 0.0 3 torsion 4 16 17 17 0.140 0.0 3 torsion 10 16 17 1 0.140 0.0 3 torsion 10 16 17 17 0.140 0.0 3 torsion 12 16 17 1 0.140 0.0 3 torsion 12 16 17 17 0.140 0.0 3 torsion 27 16 17 1 0.140 0.0 3 torsion 27 16 17 17 0.140 0.0 3 torsion 28 16 17 1 0.140 0.0 3 torsion 28 16 17 17 0.140 0.0 3 torsion 4 16 27 10 0.800 0.0 3 torsion 4 16 27 18 0.100 0.0 3 torsion 10 16 27 10 0.800 0.0 3 torsion 10 16 27 18 0.100 0.0 3 torsion 12 16 27 10 0.800 0.0 3 torsion 12 16 27 18 0.100 0.0 3 torsion 17 16 27 10 0.800 0.0 3 torsion 17 16 27 18 0.100 0.0 3 torsion 4 16 28 5 0.080 0.0 3 torsion 4 16 28 18 0.080 0.0 3 torsion 10 16 28 5 0.080 0.0 3 torsion 10 16 28 18 0.080 0.0 3 torsion 12 16 28 5 0.080 0.0 3 torsion 12 16 28 18 0.080 0.0 3 torsion 17 16 28 5 0.080 0.0 3 torsion 17 16 28 18 0.080 0.0 3 torsion 1 17 17 1 0.160 0.0 3 torsion 1 17 17 18 0.160 0.0 3 torsion 1 17 17 16 0.160 0.0 3 torsion 16 17 17 18 0.160 0.0 3 torsion 1 17 18 1 0.140 0.0 3 torsion 1 17 18 27 0.140 0.0 3 torsion 1 17 18 28 0.140 0.0 3 torsion 17 17 18 1 0.140 0.0 3 torsion 17 17 18 27 0.140 0.0 3 torsion 17 17 18 28 0.140 0.0 3 torsion 1 18 27 10 torsion 1 18 27 16 0.100 0.0 3 torsion 17 18 27 10 torsion 17 18 27 16 0.100 0.0 3 torsion 1 18 28 5 0.080 0.0 3 torsion 1 18 28 16 0.080 0.0 3 torsion 17 18 28 5 0.080 0.0 3 torsion 17 18 28 16 0.080 0.0 3 torsion 6 19 19 6 1.000 180.0 2 torsion 6 19 19 14 1.000 180.0 2 torsion 6 19 19 15 1.000 180.0 2 torsion 6 19 19 31 2.500 180.0 2 torsion 8 19 19 8 2.000 180.0 2 torsion 8 19 19 14 2.000 180.0 2 torsion 8 19 19 15 2.000 180.0 2 torsion 8 19 19 29 3.000 180.0 2 torsion 8 19 19 30 3.000 180.0 2 torsion 14 19 19 29 3.000 180.0 2 torsion 14 19 19 30 3.000 180.0 2 torsion 14 19 19 31 2.500 180.0 2 torsion 15 19 19 29 3.000 180.0 2 torsion 15 19 19 30 3.000 180.0 2 torsion 15 19 19 31 2.500 180.0 2 torsion 29 19 19 30 14.000 180.0 2 torsion 31 19 19 31 12.000 180.0 2 torsion 8 19 29 3 1.000 180.0 2 torsion 8 19 29 20 3.000 180.0 2 torsion 14 19 29 3 1.000 180.0 2 torsion 14 19 29 20 3.000 180.0 2 torsion 15 19 29 3 1.000 180.0 2 torsion 15 19 29 20 3.000 180.0 2 torsion 19 19 29 3 1.000 180.0 2 torsion 19 19 29 20 14.000 180.0 2 torsion 8 19 30 20 3.000 180.0 2 torsion 14 19 30 20 3.000 180.0 2 torsion 19 19 30 20 14.000 180.0 2 torsion 6 19 31 3 3.000 180.0 2 torsion 6 19 31 20 2.500 180.0 2 torsion 14 19 31 3 3.000 180.0 2 torsion 14 19 31 20 2.500 180.0 2 torsion 15 19 31 3 3.000 180.0 2 torsion 19 19 31 3 1.400 180.0 2 torsion 19 19 31 20 12.000 180.0 2 torsion 6 20 29 3 1.000 180.0 2 torsion 6 20 29 19 3.000 180.0 2 torsion 30 20 29 3 1.000 180.0 2 torsion 30 20 29 19 14.000 180.0 2 torsion 6 20 30 19 3.000 180.0 2 torsion 29 20 30 19 14.000 180.0 2 torsion 7 20 31 3 torsion 7 20 31 19 3.000 180.0 2 torsion 31 20 31 3 1.400 180.0 2 torsion 31 20 31 19 12.000 180.0 2 torsion 1 21 22 11 3.000 180.0 2 torsion 1 21 22 22 3.000 180.0 2 torsion 2 21 22 11 2.800 180.0 2 torsion 2 21 22 22 2.800 180.0 2 torsion 11 21 22 11 3.000 180.0 2 torsion 11 21 22 22 4.000 180.0 2 torsion 14 21 22 11 3.000 180.0 2 torsion 14 21 22 22 3.000 180.0 2 torsion 11 22 22 11 3.100 180.0 2 torsion 11 22 22 21 10.000 180.0 2 torsion 11 22 22 32 10.000 180.0 2 torsion 21 22 22 32 5.000 180.0 2 torsion 11 22 32 3 0.800 180.0 2 torsion 11 22 32 11 3.000 180.0 2 torsion 22 22 32 3 0.800 180.0 2 torsion 22 22 32 11 5.000 180.0 2 torsion 14 38 38 14 1.000 0.0 1 4.100 0.0 2 0.900 0.0 3 torsion 15 38 38 15 1.000 0.0 1 4.100 0.0 2 0.900 0.0 3 ################################## ## ## ## Torsion-Torsion Parameters ## ## ## ################################## tortors 10 24 13 10 24 25 25 -180.0 -180.0 0.12679 -165.0 -180.0 -0.80229 -150.0 -180.0 -0.63481 -135.0 -180.0 0.21400 -120.0 -180.0 0.87395 -105.0 -180.0 1.76738 -90.0 -180.0 1.45601 -75.0 -180.0 1.39679 -60.0 -180.0 0.24665 -45.0 -180.0 -1.19673 -30.0 -180.0 -1.17472 -15.0 -180.0 0.29359 0.0 -180.0 2.83231 15.0 -180.0 -0.77834 30.0 -180.0 -2.96381 45.0 -180.0 -4.02907 60.0 -180.0 -3.33827 75.0 -180.0 -2.24486 90.0 -180.0 -1.72084 105.0 -180.0 -1.85064 120.0 -180.0 -1.96923 135.0 -180.0 -2.11125 150.0 -180.0 -1.75759 165.0 -180.0 -0.81059 180.0 -180.0 0.12679 -180.0 -165.0 0.76870 -165.0 -165.0 1.37709 -150.0 -165.0 1.15621 -135.0 -165.0 1.52137 -120.0 -165.0 1.95916 -105.0 -165.0 2.28665 -90.0 -165.0 2.74318 -75.0 -165.0 3.34909 -60.0 -165.0 1.22998 -45.0 -165.0 0.07806 -30.0 -165.0 1.06703 -15.0 -165.0 5.58807 0.0 -165.0 0.78799 15.0 -165.0 -1.91268 30.0 -165.0 -3.48373 45.0 -165.0 -3.93266 60.0 -165.0 -2.96022 75.0 -165.0 -1.63210 90.0 -165.0 -1.17783 105.0 -165.0 -1.09242 120.0 -165.0 -1.11665 135.0 -165.0 -1.16896 150.0 -165.0 -0.40362 165.0 -165.0 -0.07150 180.0 -165.0 0.76870 -180.0 -150.0 0.97126 -165.0 -150.0 1.57702 -150.0 -150.0 1.62435 -135.0 -150.0 1.97744 -120.0 -150.0 2.50899 -105.0 -150.0 2.81803 -90.0 -150.0 2.58945 -75.0 -150.0 2.18092 -60.0 -150.0 1.71696 -45.0 -150.0 2.34741 -30.0 -150.0 4.18046 -15.0 -150.0 3.73262 0.0 -150.0 0.32328 15.0 -150.0 -2.05214 30.0 -150.0 -3.51708 45.0 -150.0 -3.55848 60.0 -150.0 -2.31170 75.0 -150.0 -1.00064 90.0 -150.0 -0.42843 105.0 -150.0 -0.44502 120.0 -150.0 -0.54025 135.0 -150.0 -0.32279 150.0 -150.0 0.02392 165.0 -150.0 0.37889 180.0 -150.0 0.97126 -180.0 -135.0 1.25097 -165.0 -135.0 1.87229 -150.0 -135.0 2.04720 -135.0 -135.0 2.37795 -120.0 -135.0 2.84110 -105.0 -135.0 3.06550 -90.0 -135.0 3.04623 -75.0 -135.0 2.94296 -60.0 -135.0 3.16857 -45.0 -135.0 4.21135 -30.0 -135.0 6.74161 -15.0 -135.0 3.21762 0.0 -135.0 0.47923 15.0 -135.0 -1.84628 30.0 -135.0 -2.72486 45.0 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-60.0 90.0 1.16160 -45.0 90.0 0.96670 -30.0 90.0 -3.14950 -15.0 90.0 -6.45790 0.0 90.0 -7.02720 15.0 90.0 -7.95830 30.0 90.0 -7.21980 45.0 90.0 0.00000 60.0 90.0 0.00000 75.0 90.0 0.00000 90.0 90.0 0.00000 105.0 90.0 0.00000 120.0 90.0 0.00000 135.0 90.0 0.00000 150.0 90.0 0.00000 165.0 90.0 0.00000 180.0 90.0 -7.73950 -180.0 105.0 -8.31580 -165.0 105.0 -6.13180 -150.0 105.0 -5.24880 -135.0 105.0 -5.33410 -120.0 105.0 -4.62160 -105.0 105.0 -4.21930 -90.0 105.0 -2.64120 -75.0 105.0 0.41300 -60.0 105.0 0.99320 -45.0 105.0 -2.71140 -30.0 105.0 -5.16280 -15.0 105.0 -8.16530 0.0 105.0 -8.04090 15.0 105.0 -7.87760 30.0 105.0 -6.83750 45.0 105.0 0.00000 60.0 105.0 0.00000 75.0 105.0 0.00000 90.0 105.0 0.00000 105.0 105.0 0.00000 120.0 105.0 0.00000 135.0 105.0 0.00000 150.0 105.0 0.00000 165.0 105.0 0.00000 180.0 105.0 -8.31580 -180.0 120.0 -9.33380 -165.0 120.0 -6.93510 -150.0 120.0 -6.05280 -135.0 120.0 -5.97380 -120.0 120.0 -5.47440 -105.0 120.0 -4.66740 -90.0 120.0 -3.25380 -75.0 120.0 0.23350 -60.0 120.0 -2.33360 -45.0 120.0 -4.18330 -30.0 120.0 -6.81940 -15.0 120.0 -9.86330 0.0 120.0 -8.60950 15.0 120.0 -7.88160 30.0 120.0 -6.88220 45.0 120.0 0.00000 60.0 120.0 0.00000 75.0 120.0 0.00000 90.0 120.0 0.00000 105.0 120.0 0.00000 120.0 120.0 0.00000 135.0 120.0 0.00000 150.0 120.0 0.00000 165.0 120.0 0.00000 180.0 120.0 -9.33380 -180.0 135.0 -9.61880 -165.0 135.0 -7.49160 -150.0 135.0 -6.18610 -135.0 135.0 -5.68710 -120.0 135.0 -5.38280 -105.0 135.0 -4.23940 -90.0 135.0 -2.85540 -75.0 135.0 -2.13490 -60.0 135.0 -2.59380 -45.0 135.0 -4.83370 -30.0 135.0 -7.52060 -15.0 135.0 -9.80710 0.0 135.0 -8.27740 15.0 135.0 -7.29010 30.0 135.0 -7.10200 45.0 135.0 0.00000 60.0 135.0 0.00000 75.0 135.0 0.00000 90.0 135.0 0.00000 105.0 135.0 0.00000 120.0 135.0 0.00000 135.0 135.0 0.00000 150.0 135.0 0.00000 165.0 135.0 0.00000 180.0 135.0 -9.61880 -180.0 150.0 -7.91860 -165.0 150.0 -5.84410 -150.0 150.0 -4.80390 -135.0 150.0 -4.70040 -120.0 150.0 -4.39100 -105.0 150.0 -3.37160 -90.0 150.0 -2.09970 -75.0 150.0 -1.54900 -60.0 150.0 -2.01110 -45.0 150.0 -4.49950 -30.0 150.0 -7.12480 -15.0 150.0 -8.62670 0.0 150.0 -7.10120 15.0 150.0 -7.15600 30.0 150.0 -5.10200 45.0 150.0 0.00000 60.0 150.0 0.00000 75.0 150.0 0.00000 90.0 150.0 0.00000 105.0 150.0 0.00000 120.0 150.0 0.00000 135.0 150.0 0.00000 150.0 150.0 0.00000 165.0 150.0 0.00000 180.0 150.0 -7.91860 -180.0 165.0 -6.00570 -165.0 165.0 -4.48890 -150.0 165.0 -3.41730 -135.0 165.0 -3.33790 -120.0 165.0 -3.16760 -105.0 165.0 -2.10050 -90.0 165.0 -0.95660 -75.0 165.0 -0.38340 -60.0 165.0 -1.46840 -45.0 165.0 -3.47920 -30.0 165.0 -5.49420 -15.0 165.0 -6.49690 0.0 165.0 -5.12040 15.0 165.0 -5.19260 30.0 165.0 -2.38920 45.0 165.0 0.00000 60.0 165.0 0.00000 75.0 165.0 0.00000 90.0 165.0 0.00000 105.0 165.0 0.00000 120.0 165.0 0.00000 135.0 165.0 0.00000 150.0 165.0 0.00000 165.0 165.0 0.00000 180.0 165.0 -6.00570 -180.0 180.0 -4.60660 -165.0 180.0 -3.21030 -150.0 180.0 -2.23750 -135.0 180.0 -2.12830 -120.0 180.0 -2.20610 -105.0 180.0 -1.32980 -90.0 180.0 -0.27400 -75.0 180.0 0.26880 -60.0 180.0 -0.48820 -45.0 180.0 -2.41010 -30.0 180.0 -3.46300 -15.0 180.0 -2.70550 0.0 180.0 -2.73190 15.0 180.0 -3.17420 30.0 180.0 -2.96240 45.0 180.0 0.00000 60.0 180.0 0.00000 75.0 180.0 0.00000 90.0 180.0 0.00000 105.0 180.0 0.00000 120.0 180.0 0.00000 135.0 180.0 0.00000 150.0 180.0 0.00000 165.0 180.0 0.00000 180.0 180.0 -4.60660 ######################################## ## ## ## Atomic Partial Charge Parameters ## ## ## ######################################## charge 1 0.0900 charge 2 0.1150 charge 3 0.3100 charge 4 0.0900 charge 5 0.1000 charge 6 0.3300 charge 7 0.2400 charge 8 0.4300 charge 9 0.3800 charge 10 0.4400 charge 11 0.3200 charge 12 0.1300 charge 13 0.1800 charge 14 0.1000 charge 15 0.0900 charge 16 0.1600 charge 17 0.0500 charge 18 0.4400 charge 19 0.4600 charge 20 0.5100 charge 21 -0.1150 charge 22 0.3400 charge 23 0.0700 charge 24 0.2100 charge 25 -0.0900 charge 26 -0.1800 charge 27 -0.2700 charge 28 -0.0200 charge 29 0.1300 charge 30 0.0200 charge 31 -0.1800 charge 32 0.0000 charge 33 0.1600 charge 34 0.1600 charge 35 0.0500 charge 36 0.1400 charge 37 -0.1100 charge 38 -0.1000 charge 39 -0.0500 charge 40 -0.0900 charge 41 -0.0800 charge 42 0.1900 charge 43 -0.0500 charge 44 0.2200 charge 45 0.3200 charge 46 0.2500 charge 47 0.0000 charge 48 0.1100 charge 49 0.5500 charge 50 -0.0300 charge 51 0.0350 charge 52 -0.0200 charge 53 0.1300 charge 54 -0.2800 charge 55 0.6200 charge 56 -0.1400 charge 57 -0.2200 charge 58 0.2100 charge 59 0.2000 charge 60 0.6400 charge 61 -0.1100 charge 62 0.1600 charge 63 -0.4700 charge 64 -0.6200 charge 65 -0.3000 charge 66 -0.2900 charge 67 -0.0700 charge 68 -0.3600 charge 69 -0.7000 charge 70 -0.5100 charge 71 -0.6100 charge 72 -0.7000 charge 73 -0.8000 charge 74 -0.5100 charge 75 -0.5500 charge 76 -0.6600 charge 77 -0.5400 charge 78 -0.7600 charge 79 -0.6700 charge 80 -0.2300 charge 81 -0.0900 charge 82 -0.0800 ############################# ## ## ## Literature References ## ## ## ############################# S. E. Feller, D. Yin, R. W. Pastor and A. D. MacKerell, Jr., "Molecular Dynamics Simulation of Unsaturated Lipids at Low Hydration: Parametrization and Comparison with Diffraction Studies", Biophysical Journal, 73, 2269-2279 (1997) [alkenes] D. Beglov and B. Roux, Finite Representation of an Infinite Bulk System: Solvent Boundary Potential for Computer Simulations, Journal of Chemical Physics, 100, 9050-9063 (1994) [sodium ion] R. H. Stote and M. Karplus, "Zinc Binding in Proteins and Solution - A Simple but Accurate Nonbonded Representation", Proteins, 23, 12-31 (1995) [zinc ion] ############################# ## ## ## Atom Type Definitions ## ## ## ############################# ###################################################### ## ## ## Tinker Atom Class Numbers to CHARMM Atom Names ## ## ## ## 39 HT 46 CM 53 OS 60 MG ## ## 40 HA1 47 CS 54 OM 61 CLA ## ## 41 HA2 48 CE1 55 SS 62 K ## ## 42 CD 49 CE2 56 FE 63 CAL ## ## 43 CPA 50 NPH 57 HE 64 ZN ## ## 44 CPB 51 OT 58 NE ## ## 45 CPM 52 OB 59 SOD ## ## ## ###################################################### atom 83 1 HA "Heme Meso Hydrogen" 1 1.008 1 atom 84 1 HA "Heme H2C= Hydrogen" 1 1.008 1 atom 85 1 HA "Heme RHC= Hydrogen" 1 1.008 1 atom 86 39 HA1 "Alkene RHC= Hydrogen" 1 1.008 1 atom 87 40 HA2 "Alkene H2C= Hydrogen" 1 1.008 1 atom 88 41 HT "TIP3P Water Hydrogen" 1 1.008 1 atom 89 3 H "COOH Hydrogen" 1 1.008 1 atom 90 42 CD "ASP+/GLU+ Carboxyl" 6 12.011 3 atom 91 14 CT2 "ASP+ CB/GLU+ CG" 6 12.011 4 atom 92 43 CPA "Heme Alpha Carbon" 6 12.011 3 atom 93 44 CPB "Heme Beta Carbon" 6 12.011 3 atom 94 45 CPM "Heme Meso Carbon" 6 12.011 3 atom 95 10 C "Heme Alkene Carbon" 6 12.011 3 atom 96 46 CM "Heme CO Carbon" 6 12.011 1 atom 97 47 CS "Thiolate Carbon" 6 12.011 4 atom 98 48 CE1 "Alkene RHC= Carbon" 6 12.011 3 atom 99 49 CE2 "Alkene H2C= Carbon" 6 12.011 3 atom 100 50 NPH "Heme Pyrrole N" 7 14.007 3 atom 101 51 OT "TIP3P Water Oxygen" 8 15.999 2 atom 102 35 OH1 "COOH Hydroxyl Oxygen" 8 15.999 2 atom 103 52 OB "COOH Carbonyl Oxygen" 8 15.999 1 atom 104 53 OS "Ester Oxygen" 8 15.999 2 atom 105 54 OM "Heme CO/O2 Oxygen" 8 15.999 1 atom 106 55 SS "Thiolate Sulfur" 16 32.060 1 atom 107 56 FE "Heme Group Iron" 26 55.847 6 atom 108 57 HE "Helium Atom" 2 4.003 0 atom 109 58 NE "Neon Atom" 10 20.183 0 atom 110 59 SOD "Sodium Ion" 11 22.990 0 atom 111 60 MG "Magnesium Ion" 12 24.305 0 atom 112 61 CLA "Chloride Ion" 17 35.453 0 atom 113 62 POT "Potassium Ion" 19 39.098 0 atom 114 63 CAL "Calcium Ion" 20 40.080 0 atom 115 64 ZN "Zinc Ion" 30 65.370 0 ################################ ## ## ## Van der Waals Parameters ## ## ## ################################ vdw 39 1.2500 -0.0310 vdw 40 1.2600 -0.0260 vdw 41 0.2245 -0.0460 vdw 42 2.0000 -0.0700 vdw 43 1.8000 -0.0900 vdw 44 1.8000 -0.0900 vdw 45 1.8000 -0.0900 vdw 46 2.1000 -0.1100 vdw 47 2.2000 -0.1100 vdw 48 2.0900 -0.0680 vdw 49 2.0800 -0.0640 vdw 50 1.8500 -0.2000 vdw 51 1.7682 -0.1521 vdw 52 1.7000 -0.1200 vdw 53 1.7700 -0.1521 vdw 54 1.7000 -0.1200 vdw 55 2.2000 -0.4700 vdw 56 0.6500 0.0000 vdw 57 1.4800 -0.02127 vdw 58 1.5300 -0.0860 vdw 59 1.36375 -0.0469 vdw 60 1.1850 -0.0150 vdw 61 2.2700 -0.1500 vdw 62 1.76375 -0.0870 vdw 63 1.3670 -0.1200 vdw 64 1.0944 -0.2500 ################################## ## ## ## Bond Stretching Parameters ## ## ## ################################## bond 1 45 367.60 1.0900 bond 1 47 300.00 1.1110 bond 3 42 330.00 1.1100 bond 10 10 600.00 1.3350 bond 10 44 450.00 1.3800 bond 12 52 750.00 1.2200 bond 13 42 200.00 1.5220 bond 14 42 200.00 1.5220 bond 14 44 230.00 1.4900 bond 14 48 365.00 1.5020 bond 15 42 200.00 1.5220 bond 15 44 230.00 1.4900 bond 15 47 190.00 1.5310 bond 15 48 383.00 1.5040 bond 15 53 340.00 1.4300 bond 16 42 200.00 1.4900 bond 30 56 65.00 2.2000 bond 35 42 230.00 1.4000 bond 39 48 360.50 1.1000 bond 40 49 365.00 1.1000 bond 41 51 450.00 0.9572 bond 42 52 750.00 1.2200 bond 42 53 150.00 1.3340 bond 43 44 299.80 1.4432 bond 43 45 360.00 1.3716 bond 43 50 377.20 1.3757 bond 44 44 340.70 1.3464 bond 46 54 1115.00 1.1280 bond 46 56 258.00 1.9000 bond 47 55 205.00 1.8360 bond 48 48 440.00 1.3400 bond 48 49 500.00 1.3420 bond 49 49 510.00 1.3300 bond 50 56 270.20 1.9580 bond 54 54 600.00 1.2300 bond 54 56 250.00 1.8000 ################################ ## ## ## Angle Bending Parameters ## ## ## ################################ angle 1 10 1 50.00 118.00 angle 1 10 10 50.00 120.50 angle 1 10 44 50.00 120.00 angle 10 10 44 70.00 121.50 angle 1 13 42 33.00 109.50 angle 4 13 42 50.00 109.50 angle 14 13 42 52.00 108.00 angle 24 13 42 50.00 107.00 angle 1 14 42 33.00 109.50 angle 1 14 44 50.00 109.50 angle 1 14 48 45.00 111.50 angle 1 14 53 60.00 109.50 angle 4 14 42 50.00 109.50 angle 13 14 42 52.00 108.00 angle 14 14 42 52.00 108.00 angle 14 14 44 70.00 113.00 angle 15 14 48 32.00 112.20 angle 24 14 42 50.00 107.00 angle 25 14 42 52.00 108.00 angle 26 14 42 43.70 110.00 angle 1 15 42 33.00 109.50 angle 1 15 44 50.00 109.50 angle 1 15 47 34.60 110.10 angle 1 15 48 42.00 111.50 angle 1 15 53 60.00 109.50 angle 4 16 42 50.00 112.00 angle 17 16 42 50.00 112.30 angle 27 16 42 50.00 108.20 angle 28 16 42 50.00 106.00 angle 19 30 56 30.00 133.00 angle 20 30 56 30.00 123.00 angle 3 35 42 55.00 115.00 angle 13 42 52 70.00 125.00 angle 13 42 53 55.00 109.00 angle 14 42 35 55.00 110.50 angle 14 42 52 70.00 125.00 angle 14 42 53 55.00 109.00 angle 15 42 35 55.00 110.50 angle 15 42 52 70.00 125.00 angle 15 42 53 55.00 109.00 angle 16 42 52 70.00 125.00 angle 16 42 53 55.00 109.00 angle 35 42 52 50.00 123.00 angle 52 42 53 90.00 125.90 angle 44 43 45 61.60 124.07 angle 44 43 50 122.00 111.54 angle 45 43 50 88.00 124.39 angle 10 44 43 70.00 126.74 angle 10 44 44 70.00 126.75 angle 14 44 43 65.00 126.74 angle 14 44 44 65.00 126.75 angle 15 44 43 65.00 126.74 angle 15 44 44 65.00 126.75 angle 43 44 44 30.80 106.51 angle 1 45 43 12.70 117.44 angle 1 45 56 0.00 180.00 angle 43 45 43 94.20 125.12 angle 54 46 56 35.00 180.00 angle 1 47 1 35.50 108.40 angle 1 47 15 34.60 110.10 angle 1 47 55 40.00 112.30 angle 15 47 55 55.00 118.00 angle 14 48 39 40.00 116.00 angle 14 48 49 48.00 126.00 angle 15 48 39 22.00 117.00 angle 15 48 48 48.00 123.50 angle 15 48 49 47.00 125.20 angle 39 48 48 52.00 119.50 angle 39 48 49 42.00 118.00 angle 40 49 40 19.00 119.00 angle 40 49 48 45.00 120.50 angle 40 49 49 55.50 120.50 angle 43 50 43 139.30 103.90 angle 43 50 56 96.15 128.05 angle 41 51 41 55.00 104.52 angle 14 53 42 40.00 109.60 angle 15 53 42 40.00 109.60 angle 54 54 56 0.00 180.00 angle 30 56 46 50.00 180.00 angle 30 56 50 50.00 90.00 angle 46 56 50 50.00 90.00 angle 45 56 50 0.00 45.00 angle 50 56 50 14.39 90.00 angle 50 56 54 5.00 90.00 ############################### ## ## ## Urey-Bradley Parameters ## ## ## ############################### ureybrad 1 13 42 30.00 2.1630 ureybrad 1 14 42 30.00 2.1630 ureybrad 1 15 42 30.00 2.1630 ureybrad 1 15 47 22.53 2.1790 ureybrad 13 42 52 20.00 2.4420 ureybrad 13 42 53 20.00 2.3260 ureybrad 14 42 52 20.00 2.4420 ureybrad 14 42 53 20.00 2.3260 ureybrad 15 42 52 20.00 2.4420 ureybrad 15 42 53 20.00 2.3260 ureybrad 16 42 52 20.00 2.4420 ureybrad 16 42 53 20.00 2.3260 ureybrad 35 42 52 210.00 2.2620 ureybrad 52 42 53 160.00 2.2576 ureybrad 1 47 1 14.00 1.7750 ureybrad 1 47 15 22.53 2.1790 ureybrad 14 53 42 30.00 2.2651 ureybrad 15 53 42 30.00 2.2651 #################################### ## ## ## Improper Dihedral Parameters ## ## ## #################################### improper 10 10 1 1 20.00 0.00 improper 10 10 44 1 20.00 0.00 improper 42 14 35 52 100.00 0.00 improper 43 44 45 50 32.70 0.00 improper 44 43 44 10 90.00 0.00 improper 44 43 44 14 90.00 0.00 improper 44 43 44 15 90.00 0.00 improper 45 1 43 43 29.40 0.00 improper 49 49 40 40 3.00 0.00 improper 50 43 43 56 137.40 0.00 ####################################################### ## ## ## The following three torsion parameters are used ## ## to replace the CHARMM improper dihedral terms ## ## normally used to maintain planarity of the heme ## ## pyrole rings. Total energies of all reasonable ## ## heme structures are within 0.01 kcal of actual ## ## CHARMM energies. ## ## ## ####################################################### torsion 50 43 44 44 20.300 180.0 2 torsion 50 43 45 43 9.150 180.0 2 torsion 44 43 50 43 10.400 180.0 2 ############################ ## ## ## Torsional Parameters ## ## ## ############################ torsion 1 10 10 1 4.000 180.0 2 torsion 1 10 10 44 4.000 180.0 2 torsion 1 10 44 43 3.000 180.0 2 torsion 10 10 44 43 3.000 180.0 2 torsion 1 10 44 44 3.000 180.0 2 torsion 10 10 44 44 3.000 180.0 2 torsion 42 13 24 3 torsion 42 13 24 10 0.200 180.0 1 torsion 1 14 14 44 0.195 0.0 3 torsion 12 14 14 44 0.195 0.0 3 torsion 42 14 24 3 0.000 0.0 1 torsion 42 14 24 10 0.200 180.0 1 torsion 42 14 25 5 0.110 0.0 3 torsion 1 14 44 43 torsion 14 14 44 43 torsion 1 14 44 44 torsion 14 14 44 44 torsion 15 14 48 39 0.120 0.0 3 torsion 1 14 48 39 0.870 0.0 3 torsion 1 14 48 49 0.120 0.0 3 torsion 15 14 48 49 0.500 0.0 3 torsion 1 15 44 43 torsion 1 15 44 44 torsion 1 15 47 1 0.160 0.0 3 torsion 1 15 47 55 0.150 0.0 3 torsion 1 15 48 39 0.340 0.0 3 torsion 1 15 48 48 0.030 0.0 3 torsion 1 15 48 49 0.050 180.0 3 torsion 42 16 27 10 0.000 180.0 1 torsion 42 16 28 5 0.080 0.0 3 torsion 42 16 28 18 0.080 0.0 3 torsion 3 35 42 14 2.050 180.0 2 torsion 3 35 42 15 2.050 180.0 2 torsion 3 35 42 52 2.050 180.0 2 torsion 52 42 53 14 0.965 180.0 1 3.850 180.0 2 torsion 52 42 53 15 0.965 180.0 1 3.850 180.0 2 torsion 45 43 44 10 torsion 50 43 44 10 torsion 45 43 44 14 torsion 45 43 44 14 torsion 50 43 44 14 torsion 50 43 44 14 torsion 45 43 44 15 torsion 45 43 44 15 torsion 50 43 44 15 torsion 50 43 44 15 torsion 45 43 44 44 torsion 45 43 44 44 torsion 44 43 45 1 torsion 50 43 45 1 torsion 44 43 50 43 torsion 45 43 50 43 torsion 44 43 50 56 torsion 45 43 50 56 torsion 10 44 44 15 torsion 14 44 44 15 torsion 14 44 44 15 torsion 10 44 44 43 torsion 14 44 44 43 torsion 14 44 44 43 torsion 15 44 44 43 torsion 15 44 44 43 torsion 43 44 44 43 torsion 14 48 49 40 5.200 180.0 2 torsion 15 48 49 40 5.200 180.0 2 torsion 39 48 49 40 5.200 180.0 2 torsion 43 50 56 50 ######################################## ## ## ## Atomic Partial Charge Parameters ## ## ## ######################################## charge 83 0.1000 charge 84 0.1000 charge 85 0.2000 charge 86 0.1500 charge 87 0.2100 charge 88 0.4170 charge 89 0.4400 charge 90 0.7500 charge 91 -0.2100 charge 92 0.1200 charge 93 -0.0600 charge 94 -0.1000 charge 95 -0.2000 charge 96 0.0210 charge 97 -0.2300 charge 98 -0.1500 charge 99 -0.4200 charge 100 -0.1800 charge 101 -0.8340 charge 102 -0.6100 charge 103 -0.5500 charge 104 -0.3400 charge 105 -0.0210 charge 106 -0.8000 charge 107 0.2400 charge 108 0.0000 charge 109 0.0000 charge 110 1.0000 charge 111 2.0000 charge 112 -1.0000 charge 113 1.0000 charge 114 2.0000 charge 115 2.0000 ############################# ## ## ## Literature References ## ## ## ############################# M. Schlenkrich, J. Brickmann, A. D. MacKerell, Jr. and M. Karplus, "Empirical Potential Energy Function for Phospholipids: Criteria for Parameter Optimization and Applications", in Biological Membranes: A Molecular Perspective from Computation and Experiment, K. M. Merz and B. Roux, Editors. Birkhauser, Boston, pages 31-81, 1996 ############################# ## ## ## Atom Type Definitions ## ## ## ############################# ###################################################### ## ## ## Tinker Atom Class Numbers to CHARMM Atom Names ## ## ## ## 66 HL 70 HEL1 74 CTL3 78 OSL ## ## 67 HAL1 71 CL 75 CTL5 79 OBL ## ## 68 HAL2 72 CTL1 76 CEL1 80 O2L ## ## 69 HAL3 73 CTL2 77 NTL 81 PL ## ## ## ###################################################### atom 116 65 HL ">CH-N+ Hydrogen" 1 1.008 1 atom 117 66 HL1 "Methine Hydrogen" 1 1.008 1 atom 118 67 HL2 "Methylene Hydrogen" 1 1.008 1 atom 119 68 HL3 "Methyl Hydrogen" 1 1.008 1 atom 120 69 HEL "-CH=CR2 Hydrogen" 1 1.008 1 atom 121 70 CL "Ester Carbonyl" 6 12.011 3 atom 122 71 CL1 "Ester RCOO-CH<" 6 12.011 4 atom 123 72 CL2 "Ester RCOO-CH2-" 6 12.011 4 atom 124 72 CL2 "Ester -CH2-COOR" 6 12.011 4 atom 125 72 CL2 "Methylene Carbon" 6 12.011 4 atom 126 73 CL3 "Methyl Carbon" 6 12.011 4 atom 127 72 CL2 "Phosphate -CH2-PO4-" 6 12.011 4 atom 128 72 CL2 "R4N+ Methylene" 6 12.011 4 atom 129 74 CL5 "R4N+ Methyl" 6 12.011 4 atom 130 75 CEL "-CH=CR2 Carbon" 6 12.011 3 atom 131 76 NTL "R4N+ Nitrogen" 7 14.007 4 atom 132 77 OSL "Ester -O-" 8 15.999 2 atom 133 78 OBL "Ester Carbonyl" 8 15.999 1 atom 134 77 OSL "Phosphate -O-" 8 15.999 2 atom 135 79 O2L "Phosphate =O" 8 15.999 1 atom 136 80 PL "Phosphate >P<" 15 30.974 4 ################################ ## ## ## Van der Waals Parameters ## ## ## ################################ vdw 65 0.7000 -0.0460 vdw 66 1.3200 -0.0220 vdw 67 1.3400 -0.0280 vdw 68 1.3400 -0.0240 vdw 69 1.2500 -0.0310 vdw 70 2.0000 -0.0700 vdw 71 2.2750 -0.0200 vdw 72 2.0100 -0.0560 vdw 73 2.0400 -0.0780 vdw 74 2.0600 -0.0800 vdw 75 2.0900 -0.0680 vdw 76 1.8500 -0.2000 vdw 77 1.7700 -0.1521 vdw 78 1.7000 -0.1200 vdw 79 1.7000 -0.1200 vdw 80 2.1500 -0.5850 #################################### ## ## ## 1-4 Van der Waals Parameters ## ## ## #################################### vdw14 71 1.9000 -0.0100 vdw14 72 1.9000 -0.0100 vdw14 73 1.9000 -0.0100 vdw14 74 1.9000 -0.0100 vdw14 78 1.4000 -0.1200 ################################## ## ## ## Bond Stretching Parameters ## ## ## ################################## bond 65 72 300.00 1.0800 bond 65 74 300.00 1.0800 bond 66 71 309.00 1.1110 bond 67 72 309.00 1.1110 bond 68 73 322.00 1.1110 bond 69 75 360.50 1.1000 bond 70 72 200.00 1.5220 bond 70 77 150.00 1.3340 bond 70 78 750.00 1.2200 bond 71 72 222.50 1.5380 bond 71 77 340.00 1.4300 bond 72 72 222.50 1.5300 bond 72 73 222.50 1.5280 bond 72 75 365.00 1.5020 bond 72 76 215.00 1.5100 bond 72 77 340.00 1.4300 bond 74 76 215.00 1.5100 bond 75 75 440.00 1.3400 bond 77 80 270.00 1.6000 bond 79 80 580.00 1.4800 ################################ ## ## ## Angle Bending Parameters ## ## ## ################################ angle 72 70 77 55.00 109.00 angle 72 70 78 70.00 125.00 angle 77 70 78 90.00 125.90 angle 66 71 72 34.50 110.10 angle 66 71 77 60.00 109.50 angle 72 71 72 58.35 113.50 angle 72 71 77 75.70 110.10 angle 65 72 65 24.00 109.50 angle 65 72 72 33.43 110.10 angle 65 72 76 40.00 109.50 angle 67 72 67 35.50 109.00 angle 67 72 70 33.00 109.50 angle 67 72 71 26.50 110.10 angle 67 72 72 26.50 110.10 angle 67 72 73 34.60 110.10 angle 67 72 75 45.00 111.50 angle 67 72 77 60.00 109.50 angle 70 72 72 52.00 108.00 angle 71 72 77 75.70 110.10 angle 72 72 72 58.35 113.60 angle 72 72 73 58.00 115.00 angle 72 72 75 32.00 112.20 angle 72 72 76 67.70 115.00 angle 72 72 77 75.70 110.10 angle 68 73 68 35.50 108.40 angle 68 73 72 34.60 110.10 angle 65 74 65 24.00 109.50 angle 65 74 76 40.00 109.50 angle 69 75 72 40.00 116.00 angle 69 75 75 52.00 119.50 angle 72 75 75 48.00 123.50 angle 72 76 74 60.00 109.50 angle 74 76 74 60.00 109.50 angle 70 77 71 40.00 109.60 angle 70 77 72 40.00 109.60 angle 72 77 80 20.00 120.00 angle 77 80 77 80.00 104.30 angle 77 80 79 98.90 111.60 angle 79 80 79 120.00 120.00 ############################### ## ## ## Urey-Bradley Parameters ## ## ## ############################### ureybrad 72 70 77 20.00 2.3260 ureybrad 72 70 78 20.00 2.4420 ureybrad 77 70 78 160.00 2.2576 ureybrad 66 71 72 22.53 2.1790 ureybrad 72 71 72 11.16 2.5610 ureybrad 65 72 65 28.00 1.7670 ureybrad 65 72 72 22.53 2.1790 ureybrad 65 72 76 27.00 2.1300 ureybrad 67 72 67 5.40 1.8020 ureybrad 67 72 70 30.00 2.1630 ureybrad 67 72 71 22.53 2.1790 ureybrad 67 72 72 22.53 2.1790 ureybrad 67 72 73 22.53 2.1790 ureybrad 72 72 72 11.16 2.5610 ureybrad 72 72 73 8.00 2.5610 ureybrad 68 73 68 5.40 1.8020 ureybrad 68 73 72 22.53 2.1790 ureybrad 65 74 65 28.00 1.7670 ureybrad 65 74 76 27.00 2.1300 ureybrad 72 76 74 26.00 2.4660 ureybrad 74 76 74 26.00 2.4660 ureybrad 70 77 71 30.00 2.2651 ureybrad 70 77 72 30.00 2.2651 ureybrad 72 77 80 35.00 2.3300 #################################### ## ## ## Improper Dihedral Parameters ## ## ## #################################### improper 70 77 72 78 100.00 0.00 ############################ ## ## ## Torsional Parameters ## ## ## ############################ torsion 77 70 72 67 0.000 180.0 6 torsion 77 70 72 72 -0.150 180.0 1 0.530 180.0 2 torsion 78 70 72 67 0.000 180.0 6 torsion 78 70 72 72 0.050 180.0 6 torsion 72 70 77 71 2.050 180.0 2 torsion 72 70 77 72 2.050 180.0 2 torsion 78 70 77 71 0.965 180.0 1 3.850 180.0 2 torsion 78 70 77 72 0.965 180.0 1 3.850 180.0 2 torsion 66 71 72 67 0.200 0.0 3 torsion 66 71 72 77 0.200 0.0 3 torsion 72 71 72 67 0.200 0.0 3 torsion 72 71 72 77 0.200 0.0 3 torsion 77 71 72 67 0.200 0.0 3 torsion 77 71 72 77 0.200 0.0 3 torsion 66 71 77 70 0.000 0.0 3 torsion 72 71 77 70 0.700 180.0 1 torsion 65 72 72 67 0.190 0.0 3 torsion 65 72 72 77 0.190 0.0 3 torsion 67 72 72 67 0.190 0.0 3 torsion 67 72 72 70 0.190 0.0 3 torsion 67 72 72 72 0.190 0.0 3 torsion 67 72 72 73 0.190 0.0 3 torsion 67 72 72 75 0.190 0.0 3 torsion 67 72 72 76 0.190 0.0 3 torsion 67 72 72 77 0.190 0.0 3 torsion 70 72 72 72 0.190 0.0 3 torsion 72 72 72 72 0.100 180.0 2 0.150 0.0 4 0.100 180.0 6 torsion 72 72 72 73 0.100 180.0 2 0.150 0.0 4 0.100 180.0 6 torsion 72 72 72 75 0.190 0.0 3 torsion 76 72 72 77 3.300 180.0 1 -0.400 180.0 3 torsion 67 72 73 68 0.160 0.0 3 torsion 72 72 73 68 0.160 0.0 3 torsion 67 72 75 69 0.870 0.0 3 torsion 67 72 75 75 0.030 0.0 3 torsion 72 72 75 69 0.120 0.0 3 torsion 72 72 75 75 0.400 0.0 3 torsion 65 72 76 74 0.260 0.0 3 torsion 72 72 76 74 0.260 0.0 3 torsion 67 72 77 70 0.000 0.0 3 torsion 67 72 77 80 0.000 0.0 3 torsion 71 72 77 70 0.000 0.0 3 torsion 71 72 77 80 0.000 0.0 3 torsion 72 72 77 80 0.000 0.0 3 torsion 65 74 76 72 0.230 0.0 3 torsion 65 74 76 74 0.230 0.0 3 torsion 69 75 75 69 1.000 180.0 2 torsion 69 75 75 72 0.130 180.0 1 24.000 180.0 2 torsion 72 75 75 72 0.130 180.0 1 24.000 180.0 2 torsion 72 77 80 77 1.200 180.0 1 0.100 180.0 2 0.100 180.0 3 torsion 72 77 80 79 0.100 0.0 3 ######################################## ## ## ## Atomic Partial Charge Parameters ## ## ## ######################################## charge 116 0.2500 charge 117 0.0900 charge 118 0.0900 charge 119 0.0900 charge 120 0.1500 charge 121 0.6300 charge 122 0.0400 charge 123 -0.0500 charge 124 -0.0800 charge 125 -0.1800 charge 126 -0.2700 charge 127 -0.0800 charge 128 -0.1000 charge 129 -0.3500 charge 130 -0.1500 charge 131 -0.6000 charge 132 -0.3400 charge 133 -0.5200 charge 134 -0.5700 charge 135 -0.7800 charge 136 1.5000 ######################################## ## ## ## Biopolymer Atom Type Conversions ## ## ## ######################################## biotype 1 N "Glycine" 63 biotype 2 CA "Glycine" 28 biotype 3 C "Glycine" 20 biotype 4 HN "Glycine" 3 biotype 5 O "Glycine" 74 biotype 6 HA "Glycine" 4 biotype 7 N "Alanine" 63 biotype 8 CA "Alanine" 23 biotype 9 C "Alanine" 20 biotype 10 HN "Alanine" 3 biotype 11 O "Alanine" 74 biotype 12 HA "Alanine" 4 biotype 13 CB "Alanine" 27 biotype 14 HB "Alanine" 1 biotype 15 N "Valine" 63 biotype 16 CA "Valine" 23 biotype 17 C "Valine" 20 biotype 18 HN "Valine" 3 biotype 19 O "Valine" 74 biotype 20 HA "Valine" 4 biotype 21 CB "Valine" 25 biotype 22 HB "Valine" 1 biotype 23 CG1 "Valine" 27 biotype 24 HG1 "Valine" 1 biotype 25 CG2 "Valine" 27 biotype 26 HG2 "Valine" 1 biotype 27 N "Leucine" 63 biotype 28 CA "Leucine" 23 biotype 29 C "Leucine" 20 biotype 30 HN "Leucine" 3 biotype 31 O "Leucine" 74 biotype 32 HA "Leucine" 4 biotype 33 CB "Leucine" 26 biotype 34 HB "Leucine" 1 biotype 35 CG "Leucine" 25 biotype 36 HG "Leucine" 1 biotype 37 CD1 "Leucine" 27 biotype 38 HD1 "Leucine" 1 biotype 39 CD2 "Leucine" 27 biotype 40 HD2 "Leucine" 1 biotype 41 N "Isoleucine" 63 biotype 42 CA "Isoleucine" 23 biotype 43 C "Isoleucine" 20 biotype 44 HN "Isoleucine" 3 biotype 45 O "Isoleucine" 74 biotype 46 HA "Isoleucine" 4 biotype 47 CB "Isoleucine" 25 biotype 48 HB "Isoleucine" 1 biotype 49 CG1 "Isoleucine" 26 biotype 50 HG1 "Isoleucine" 1 biotype 51 CG2 "Isoleucine" 27 biotype 52 HG2 "Isoleucine" 1 biotype 53 CD "Isoleucine" 27 biotype 54 HD "Isoleucine" 1 biotype 55 N "Serine" 63 biotype 56 CA "Serine" 23 biotype 57 C "Serine" 20 biotype 58 HN "Serine" 3 biotype 59 O "Serine" 74 biotype 60 HA "Serine" 4 biotype 61 CB "Serine" 35 biotype 62 HB "Serine" 1 biotype 63 OG "Serine" 76 biotype 64 HG "Serine" 8 biotype 65 N "Threonine" 63 biotype 66 CA "Threonine" 23 biotype 67 C "Threonine" 20 biotype 68 HN "Threonine" 3 biotype 69 O "Threonine" 74 biotype 70 HA "Threonine" 4 biotype 71 CB "Threonine" 36 biotype 72 HB "Threonine" 1 biotype 73 OG1 "Threonine" 76 biotype 74 HG1 "Threonine" 8 biotype 75 CG2 "Threonine" 27 biotype 76 HG2 "Threonine" 1 biotype 77 N "Cysteine (SH)" 63 biotype 78 CA "Cysteine (SH)" 23 biotype 79 C "Cysteine (SH)" 20 biotype 80 HN "Cysteine (SH)" 3 biotype 81 O "Cysteine (SH)" 74 biotype 82 HA "Cysteine (SH)" 4 biotype 83 CB "Cysteine (SH)" 37 biotype 84 HB "Cysteine (SH)" 1 biotype 85 SG "Cysteine (SH)" 80 biotype 86 HG "Cysteine (SH)" 16 biotype 87 N "Cystine (SS)" 63 biotype 88 CA "Cystine (SS)" 23 biotype 89 C "Cystine (SS)" 20 biotype 90 HN "Cystine (SS)" 3 biotype 91 O "Cystine (SS)" 74 biotype 92 HA "Cystine (SS)" 4 biotype 93 CB "Cystine (SS)" 38 biotype 94 HB "Cystine (SS)" 1 biotype 95 SG "Cystine (SS)" 82 biotype 96 N "Cysteine (S-)" -1 biotype 97 CA "Cysteine (S-)" -1 biotype 98 C "Cysteine (S-)" -1 biotype 99 HN "Cysteine (S-)" -1 biotype 100 O "Cysteine (S-)" -1 biotype 101 HA "Cysteine (S-)" -1 biotype 102 CB "Cysteine (S-)" -1 biotype 103 HB "Cysteine (S-)" -1 biotype 104 SG "Cysteine (S-)" -1 biotype 105 N "Proline" 66 biotype 106 CA "Proline" 30 biotype 107 C "Proline" 20 biotype 108 O "Proline" 74 biotype 109 HA "Proline" 4 biotype 110 CB "Proline" 31 biotype 111 HB "Proline" 1 biotype 112 CG "Proline" 31 biotype 113 HG "Proline" 1 biotype 114 CD "Proline" 32 biotype 115 HD "Proline" 1 biotype 116 N "Phenylalanine" 63 biotype 117 CA "Phenylalanine" 23 biotype 118 C "Phenylalanine" 20 biotype 119 HN "Phenylalanine" 3 biotype 120 O "Phenylalanine" 74 biotype 121 HA "Phenylalanine" 4 biotype 122 CB "Phenylalanine" 26 biotype 123 HB "Phenylalanine" 1 biotype 124 CG "Phenylalanine" 47 biotype 125 CD "Phenylalanine" 21 biotype 126 HD "Phenylalanine" 2 biotype 127 CE "Phenylalanine" 21 biotype 128 HE "Phenylalanine" 2 biotype 129 CZ "Phenylalanine" 21 biotype 130 HZ "Phenylalanine" 2 biotype 131 N "Tyrosine" 63 biotype 132 CA "Tyrosine" 23 biotype 133 C "Tyrosine" 20 biotype 134 HN "Tyrosine" 3 biotype 135 O "Tyrosine" 74 biotype 136 HA "Tyrosine" 4 biotype 137 CB "Tyrosine" 26 biotype 138 HB "Tyrosine" 1 biotype 139 CG "Tyrosine" 47 biotype 140 CD "Tyrosine" 21 biotype 141 HD "Tyrosine" 2 biotype 142 CE "Tyrosine" 21 biotype 143 HE "Tyrosine" 2 biotype 144 CZ "Tyrosine" 48 biotype 145 OH "Tyrosine" 77 biotype 146 HH "Tyrosine" 8 biotype 147 N "Tyrosine (O-)" -1 biotype 148 CA "Tyrosine (O-)" -1 biotype 149 C "Tyrosine (O-)" -1 biotype 150 HN "Tyrosine (O-)" -1 biotype 151 O "Tyrosine (O-)" -1 biotype 152 HA "Tyrosine (O-)" -1 biotype 153 CB "Tyrosine (O-)" -1 biotype 154 HB "Tyrosine (O-)" -1 biotype 155 CG "Tyrosine (O-)" -1 biotype 156 CD "Tyrosine (O-)" -1 biotype 157 HD "Tyrosine (O-)" -1 biotype 158 CE "Tyrosine (O-)" -1 biotype 159 HE "Tyrosine (O-)" -1 biotype 160 CZ "Tyrosine (O-)" -1 biotype 161 OH "Tyrosine (O-)" -1 biotype 162 N "Tryptophan" 63 biotype 163 CA "Tryptophan" 23 biotype 164 C "Tryptophan" 20 biotype 165 HN "Tryptophan" 3 biotype 166 O "Tryptophan" 74 biotype 167 HA "Tryptophan" 4 biotype 168 CB "Tryptophan" 26 biotype 169 HB "Tryptophan" 1 biotype 170 CG "Tryptophan" 50 biotype 171 CD1 "Tryptophan" 51 biotype 172 HD1 "Tryptophan" 2 biotype 173 CD2 "Tryptophan" 52 biotype 174 NE1 "Tryptophan" 71 biotype 175 HE1 "Tryptophan" 9 biotype 176 CE2 "Tryptophan" 53 biotype 177 CE3 "Tryptophan" 21 biotype 178 HE3 "Tryptophan" 2 biotype 179 CZ2 "Tryptophan" 21 biotype 180 HZ2 "Tryptophan" 2 biotype 181 CZ3 "Tryptophan" 21 biotype 182 HZ3 "Tryptophan" 2 biotype 183 CH2 "Tryptophan" 21 biotype 184 HH2 "Tryptophan" 2 biotype 185 N "Histidine (+)" 63 biotype 186 CA "Histidine (+)" 23 biotype 187 C "Histidine (+)" 20 biotype 188 HN "Histidine (+)" 3 biotype 189 O "Histidine (+)" 74 biotype 190 HA "Histidine (+)" 4 biotype 191 CB "Histidine (+)" 39 biotype 192 HB "Histidine (+)" 1 biotype 193 CG "Histidine (+)" 42 biotype 194 ND1 "Histidine (+)" 70 biotype 195 HD1 "Histidine (+)" 10 biotype 196 CD2 "Histidine (+)" 42 biotype 197 HD2 "Histidine (+)" 12 biotype 198 CE1 "Histidine (+)" 45 biotype 199 HE1 "Histidine (+)" 13 biotype 200 NE2 "Histidine (+)" 70 biotype 201 HE2 "Histidine (+)" 10 biotype 202 N "Histidine (HD)" 63 biotype 203 CA "Histidine (HD)" 23 biotype 204 C "Histidine (HD)" 20 biotype 205 HN "Histidine (HD)" 3 biotype 206 O "Histidine (HD)" 74 biotype 207 HA "Histidine (HD)" 4 biotype 208 CB "Histidine (HD)" 40 biotype 209 HB "Histidine (HD)" 1 biotype 210 CG "Histidine (HD)" 43 biotype 211 ND1 "Histidine (HD)" 68 biotype 212 HD1 "Histidine (HD)" 11 biotype 213 CD2 "Histidine (HD)" 44 biotype 214 HD2 "Histidine (HD)" 14 biotype 215 CE1 "Histidine (HD)" 46 biotype 216 HE1 "Histidine (HD)" 12 biotype 217 NE2 "Histidine (HD)" 69 biotype 218 N "Histidine (HE)" 63 biotype 219 CA "Histidine (HE)" 23 biotype 220 C "Histidine (HE)" 20 biotype 221 HN "Histidine (HE)" 3 biotype 222 O "Histidine (HE)" 74 biotype 223 HA "Histidine (HE)" 4 biotype 224 CB "Histidine (HE)" 41 biotype 225 HB "Histidine (HE)" 1 biotype 226 CG "Histidine (HE)" 44 biotype 227 ND1 "Histidine (HE)" 69 biotype 228 CD2 "Histidine (HE)" 43 biotype 229 HD2 "Histidine (HE)" 15 biotype 230 CE1 "Histidine (HE)" 46 biotype 231 HE1 "Histidine (HE)" 12 biotype 232 NE2 "Histidine (HE)" 68 biotype 233 HE2 "Histidine (HE)" 11 biotype 234 N "Aspartic Acid" 63 biotype 235 CA "Aspartic Acid" 23 biotype 236 C "Aspartic Acid" 20 biotype 237 HN "Aspartic Acid" 3 biotype 238 O "Aspartic Acid" 74 biotype 239 HA "Aspartic Acid" 4 biotype 240 CB "Aspartic Acid" 54 biotype 241 HB "Aspartic Acid" 1 biotype 242 CG "Aspartic Acid" 55 biotype 243 OD "Aspartic Acid" 78 biotype 244 N "Aspartic Acid (COOH)" -1 biotype 245 CA "Aspartic Acid (COOH)" -1 biotype 246 C "Aspartic Acid (COOH)" -1 biotype 247 HN "Aspartic Acid (COOH)" -1 biotype 248 O "Aspartic Acid (COOH)" -1 biotype 249 HA "Aspartic Acid (COOH)" -1 biotype 250 CB "Aspartic Acid (COOH)" -1 biotype 251 HB "Aspartic Acid (COOH)" -1 biotype 252 CG "Aspartic Acid (COOH)" -1 biotype 253 OD1 "Aspartic Acid (COOH)" -1 biotype 254 OD2 "Aspartic Acid (COOH)" -1 biotype 255 HD2 "Aspartic Acid (COOH)" -1 biotype 256 N "Asparagine" 63 biotype 257 CA "Asparagine" 23 biotype 258 C "Asparagine" 20 biotype 259 HN "Asparagine" 3 biotype 260 O "Asparagine" 74 biotype 261 HA "Asparagine" 4 biotype 262 CB "Asparagine" 26 biotype 263 HB "Asparagine" 1 biotype 264 CG "Asparagine" 49 biotype 265 OD1 "Asparagine" 75 biotype 266 ND2 "Asparagine" 64 biotype 267 HD2 "Asparagine" 3 biotype 268 N "Glutamic Acid" 63 biotype 269 CA "Glutamic Acid" 23 biotype 270 C "Glutamic Acid" 20 biotype 271 HN "Glutamic Acid" 3 biotype 272 O "Glutamic Acid" 74 biotype 273 HA "Glutamic Acid" 4 biotype 274 CB "Glutamic Acid" 26 biotype 275 HB "Glutamic Acid" 1 biotype 276 CG "Glutamic Acid" 54 biotype 277 HG "Glutamic Acid" 1 biotype 278 CD "Glutamic Acid" 55 biotype 279 OE "Glutamic Acid" 78 biotype 280 N "Glutamic Acid (COOH)" -1 biotype 281 CA "Glutamic Acid (COOH)" -1 biotype 282 C "Glutamic Acid (COOH)" -1 biotype 283 HN "Glutamic Acid (COOH)" -1 biotype 284 O "Glutamic Acid (COOH)" -1 biotype 285 HA "Glutamic Acid (COOH)" -1 biotype 286 CB "Glutamic Acid (COOH)" -1 biotype 287 HB "Glutamic Acid (COOH)" -1 biotype 288 CG "Glutamic Acid (COOH)" -1 biotype 289 HG "Glutamic Acid (COOH)" -1 biotype 290 CD "Glutamic Acid (COOH)" -1 biotype 291 OE1 "Glutamic Acid (COOH)" -1 biotype 292 OE2 "Glutamic Acid (COOH)" -1 biotype 293 HE2 "Glutamic Acid (COOH)" -1 biotype 294 N "Glutamine" 63 biotype 295 CA "Glutamine" 23 biotype 296 C "Glutamine" 20 biotype 297 HN "Glutamine" 3 biotype 298 O "Glutamine" 74 biotype 299 HA "Glutamine" 4 biotype 300 CB "Glutamine" 26 biotype 301 HB "Glutamine" 1 biotype 302 CG "Glutamine" 26 biotype 303 HG "Glutamine" 1 biotype 304 CD "Glutamine" 49 biotype 305 OE1 "Glutamine" 75 biotype 306 NE2 "Glutamine" 64 biotype 307 HE2 "Glutamine" 3 biotype 308 N "Methionine" 63 biotype 309 CA "Methionine" 23 biotype 310 C "Methionine" 20 biotype 311 HN "Methionine" 3 biotype 312 O "Methionine" 74 biotype 313 HA "Methionine" 4 biotype 314 CB "Methionine" 26 biotype 315 HB "Methionine" 1 biotype 316 CG "Methionine" 56 biotype 317 HG "Methionine" 1 biotype 318 SD "Methionine" 81 biotype 319 CE "Methionine" 57 biotype 320 HE "Methionine" 1 biotype 321 N "Lysine" 63 biotype 322 CA "Lysine" 23 biotype 323 C "Lysine" 20 biotype 324 HN "Lysine" 3 biotype 325 O "Lysine" 74 biotype 326 HA "Lysine" 4 biotype 327 CB "Lysine" 26 biotype 328 HB "Lysine" 1 biotype 329 CG "Lysine" 26 biotype 330 HG "Lysine" 1 biotype 331 CD "Lysine" 26 biotype 332 HD "Lysine" 1 biotype 333 CE "Lysine" 58 biotype 334 HE "Lysine" 17 biotype 335 NZ "Lysine" 65 biotype 336 HZ "Lysine" 6 biotype 337 N "Lysine (NH2)" -1 biotype 338 CA "Lysine (NH2)" -1 biotype 339 C "Lysine (NH2)" -1 biotype 340 HN "Lysine (NH2)" -1 biotype 341 O "Lysine (NH2)" -1 biotype 342 HA "Lysine (NH2)" -1 biotype 343 CB "Lysine (NH2)" -1 biotype 344 HB "Lysine (NH2)" -1 biotype 345 CG "Lysine (NH2)" -1 biotype 346 HG "Lysine (NH2)" -1 biotype 347 CD "Lysine (NH2)" -1 biotype 348 HD "Lysine (NH2)" -1 biotype 349 CE "Lysine (NH2)" -1 biotype 350 HE "Lysine (NH2)" -1 biotype 351 NZ "Lysine (NH2)" -1 biotype 352 HZ "Lysine (NH2)" -1 biotype 353 N "Arginine" 63 biotype 354 CA "Arginine" 23 biotype 355 C "Arginine" 20 biotype 356 HN "Arginine" 3 biotype 357 O "Arginine" 74 biotype 358 HA "Arginine" 4 biotype 359 CB "Arginine" 26 biotype 360 HB "Arginine" 1 biotype 361 CG "Arginine" 26 biotype 362 HG "Arginine" 1 biotype 363 CD "Arginine" 59 biotype 364 HD "Arginine" 1 biotype 365 NE "Arginine" 72 biotype 366 HE "Arginine" 18 biotype 367 CZ "Arginine" 60 biotype 368 NH "Arginine" 73 biotype 369 HH "Arginine" 19 biotype 370 N "Ornithine" 63 biotype 371 CA "Ornithine" 23 biotype 372 C "Ornithine" 20 biotype 373 HN "Ornithine" 3 biotype 374 O "Ornithine" 74 biotype 375 HA "Ornithine" 4 biotype 376 CB "Ornithine" 26 biotype 377 HB "Ornithine" 1 biotype 378 CG "Ornithine" 26 biotype 379 HG "Ornithine" 1 biotype 380 CD "Ornithine" 58 biotype 381 HD "Ornithine" 17 biotype 382 NE "Ornithine" 65 biotype 383 HE "Ornithine" 6 biotype 384 N "MethylAlanine (AIB)" 63 biotype 385 CA "MethylAlanine (AIB)" 62 biotype 386 C "MethylAlanine (AIB)" 20 biotype 387 HN "MethylAlanine (AIB)" 3 biotype 388 O "MethylAlanine (AIB)" 74 biotype 389 CB "MethylAlanine (AIB)" 27 biotype 390 HB "MethylAlanine (AIB)" 1 biotype 391 N "Pyroglutamic Acid" -1 biotype 392 CA "Pyroglutamic Acid" -1 biotype 393 C "Pyroglutamic Acid" -1 biotype 394 HN "Pyroglutamic Acid" -1 biotype 395 O "Pyroglutamic Acid" -1 biotype 396 HA "Pyroglutamic Acid" -1 biotype 397 CB "Pyroglutamic Acid" -1 biotype 398 HB "Pyroglutamic Acid" -1 biotype 399 CG "Pyroglutamic Acid" -1 biotype 400 HG "Pyroglutamic Acid" -1 biotype 401 CD "Pyroglutamic Acid" -1 biotype 402 OE "Pyroglutamic Acid" -1 biotype 403 N "N-Terminal GLY" 65 biotype 404 CA "N-Terminal GLY" 29 biotype 405 C "N-Terminal GLY" 20 biotype 406 HN "N-Terminal GLY" 6 biotype 407 O "N-Terminal GLY" 74 biotype 408 HA "N-Terminal GLY" 4 biotype 409 N "N-Terminal ALA" 65 biotype 410 CA "N-Terminal ALA" 24 biotype 411 C "N-Terminal ALA" 20 biotype 412 HN "N-Terminal ALA" 6 biotype 413 O "N-Terminal ALA" 74 biotype 414 HA "N-Terminal ALA" 5 biotype 415 N "N-Terminal VAL" 65 biotype 416 CA "N-Terminal VAL" 24 biotype 417 C "N-Terminal VAL" 20 biotype 418 HN "N-Terminal VAL" 6 biotype 419 O "N-Terminal VAL" 74 biotype 420 HA "N-Terminal VAL" 5 biotype 421 N "N-Terminal LEU" 65 biotype 422 CA "N-Terminal LEU" 24 biotype 423 C "N-Terminal LEU" 20 biotype 424 HN "N-Terminal LEU" 6 biotype 425 O "N-Terminal LEU" 74 biotype 426 HA "N-Terminal LEU" 5 biotype 427 N "N-Terminal ILE" 65 biotype 428 CA "N-Terminal ILE" 24 biotype 429 C "N-Terminal ILE" 20 biotype 430 HN "N-Terminal ILE" 6 biotype 431 O "N-Terminal ILE" 74 biotype 432 HA "N-Terminal ILE" 5 biotype 433 N "N-Terminal SER" 65 biotype 434 CA "N-Terminal SER" 24 biotype 435 C "N-Terminal SER" 20 biotype 436 HN "N-Terminal SER" 6 biotype 437 O "N-Terminal SER" 74 biotype 438 HA "N-Terminal SER" 5 biotype 439 N "N-Terminal THR" 65 biotype 440 CA "N-Terminal THR" 24 biotype 441 C "N-Terminal THR" 20 biotype 442 HN "N-Terminal THR" 6 biotype 443 O "N-Terminal THR" 74 biotype 444 HA "N-Terminal THR" 5 biotype 445 N "N-Terminal CYS (SH)" 65 biotype 446 CA "N-Terminal CYS (SH)" 24 biotype 447 C "N-Terminal CYS (SH)" 20 biotype 448 HN "N-Terminal CYS (SH)" 6 biotype 449 O "N-Terminal CYS (SH)" 74 biotype 450 HA "N-Terminal CYS (SH)" 5 biotype 451 N "N-Terminal CYX (SS)" 65 biotype 452 CA "N-Terminal CYX (SS)" 24 biotype 453 C "N-Terminal CYX (SS)" 20 biotype 454 HN "N-Terminal CYX (SS)" 6 biotype 455 O "N-Terminal CYX (SS)" 74 biotype 456 HA "N-Terminal CYX (SS)" 5 biotype 457 N "N-Terminal CYD (S-)" -1 biotype 458 CA "N-Terminal CYD (S-)" -1 biotype 459 C "N-Terminal CYD (S-)" -1 biotype 460 HN "N-Terminal CYD (S-)" -1 biotype 461 O "N-Terminal CYD (S-)" -1 biotype 462 HA "N-Terminal CYD (S-)" -1 biotype 463 N "N-Terminal PRO" 67 biotype 464 CA "N-Terminal PRO" 33 biotype 465 C "N-Terminal PRO" 20 biotype 466 HN "N-Terminal PRO" 7 biotype 467 O "N-Terminal PRO" 74 biotype 468 HA "N-Terminal PRO" 4 biotype 469 CD "N-Terminal PRO" 34 biotype 470 HD "N-Terminal PRO" 1 biotype 471 N "N-Terminal PHE" 65 biotype 472 CA "N-Terminal PHE" 24 biotype 473 C "N-Terminal PHE" 20 biotype 474 HN "N-Terminal PHE" 6 biotype 475 O "N-Terminal PHE" 74 biotype 476 HA "N-Terminal PHE" 5 biotype 477 N "N-Terminal TYR" 65 biotype 478 CA "N-Terminal TYR" 24 biotype 479 C "N-Terminal TYR" 20 biotype 480 HN "N-Terminal TYR" 6 biotype 481 O "N-Terminal TYR" 74 biotype 482 HA "N-Terminal TYR" 5 biotype 483 N "N-Terminal TYD (O-)" -1 biotype 484 CA "N-Terminal TYD (O-)" -1 biotype 485 C "N-Terminal TYD (O-)" -1 biotype 486 HN "N-Terminal TYD (O-)" -1 biotype 487 O "N-Terminal TYD (O-)" -1 biotype 488 HA "N-Terminal TYD (O-)" -1 biotype 489 N "N-Terminal TRP" 65 biotype 490 CA "N-Terminal TRP" 24 biotype 491 C "N-Terminal TRP" 20 biotype 492 HN "N-Terminal TRP" 6 biotype 493 O "N-Terminal TRP" 74 biotype 494 HA "N-Terminal TRP" 5 biotype 495 N "N-Terminal HIS (+)" 65 biotype 496 CA "N-Terminal HIS (+)" 24 biotype 497 C "N-Terminal HIS (+)" 20 biotype 498 HN "N-Terminal HIS (+)" 6 biotype 499 O "N-Terminal HIS (+)" 74 biotype 500 HA "N-Terminal HIS (+)" 5 biotype 501 N "N-Terminal HIS (HD)" 65 biotype 502 CA "N-Terminal HIS (HD)" 24 biotype 503 C "N-Terminal HIS (HD)" 20 biotype 504 HN "N-Terminal HIS (HD)" 6 biotype 505 O "N-Terminal HIS (HD)" 74 biotype 506 HA "N-Terminal HIS (HD)" 5 biotype 507 N "N-Terminal HIS (HE)" 65 biotype 508 CA "N-Terminal HIS (HE)" 24 biotype 509 C "N-Terminal HIS (HE)" 20 biotype 510 HN "N-Terminal HIS (HE)" 6 biotype 511 O "N-Terminal HIS (HE)" 74 biotype 512 HA "N-Terminal HIS (HE)" 5 biotype 513 N "N-Terminal ASP" 65 biotype 514 CA "N-Terminal ASP" 24 biotype 515 C "N-Terminal ASP" 20 biotype 516 HN "N-Terminal ASP" 6 biotype 517 O "N-Terminal ASP" 74 biotype 518 HA "N-Terminal ASP" 5 biotype 519 N "N-Terminal ASH (COOH)" -1 biotype 520 CA "N-Terminal ASH (COOH)" -1 biotype 521 C "N-Terminal ASH (COOH)" -1 biotype 522 HN "N-Terminal ASH (COOH)" -1 biotype 523 O "N-Terminal ASH (COOH)" -1 biotype 524 HA "N-Terminal ASH (COOH)" -1 biotype 525 N "N-Terminal ASN" 65 biotype 526 CA "N-Terminal ASN" 24 biotype 527 C "N-Terminal ASN" 20 biotype 528 HN "N-Terminal ASN" 6 biotype 529 O "N-Terminal ASN" 74 biotype 530 HA "N-Terminal ASN" 5 biotype 531 N "N-Terminal GLU" 65 biotype 532 CA "N-Terminal GLU" 24 biotype 533 C "N-Terminal GLU" 20 biotype 534 HN "N-Terminal GLU" 6 biotype 535 O "N-Terminal GLU" 74 biotype 536 HA "N-Terminal GLU" 5 biotype 537 N "N-Terminal GLH (COOH)" -1 biotype 538 CA "N-Terminal GLH (COOH)" -1 biotype 539 C "N-Terminal GLH (COOH)" -1 biotype 540 HN "N-Terminal GLH (COOH)" -1 biotype 541 O "N-Terminal GLH (COOH)" -1 biotype 542 HA "N-Terminal GLH (COOH)" -1 biotype 543 N "N-Terminal GLN" 65 biotype 544 CA "N-Terminal GLN" 24 biotype 545 C "N-Terminal GLN" 20 biotype 546 HN "N-Terminal GLN" 6 biotype 547 O "N-Terminal GLN" 74 biotype 548 HA "N-Terminal GLN" 5 biotype 549 N "N-Terminal MET" 65 biotype 550 CA "N-Terminal MET" 24 biotype 551 C "N-Terminal MET" 20 biotype 552 HN "N-Terminal MET" 6 biotype 553 O "N-Terminal MET" 74 biotype 554 HA "N-Terminal MET" 5 biotype 555 N "N-Terminal LYS" 65 biotype 556 CA "N-Terminal LYS" 24 biotype 557 C "N-Terminal LYS" 20 biotype 558 HN "N-Terminal LYS" 6 biotype 559 O "N-Terminal LYS" 74 biotype 560 HA "N-Terminal LYS" 5 biotype 561 N "N-Terminal LYD (NH2)" -1 biotype 562 CA "N-Terminal LYD (NH2)" -1 biotype 563 C "N-Terminal LYD (NH2)" -1 biotype 564 HN "N-Terminal LYD (NH2)" -1 biotype 565 O "N-Terminal LYD (NH2)" -1 biotype 566 HA "N-Terminal LYD (NH2)" -1 biotype 567 N "N-Terminal ARG" 65 biotype 568 CA "N-Terminal ARG" 24 biotype 569 C "N-Terminal ARG" 20 biotype 570 HN "N-Terminal ARG" 6 biotype 571 O "N-Terminal ARG" 74 biotype 572 HA "N-Terminal ARG" 5 biotype 573 N "N-Terminal ORN" 65 biotype 574 CA "N-Terminal ORN" 24 biotype 575 C "N-Terminal ORN" 20 biotype 576 HN "N-Terminal ORN" 6 biotype 577 O "N-Terminal ORN" 74 biotype 578 HA "N-Terminal ORN" 5 biotype 579 N "N-Terminal AIB" 65 biotype 580 CA "N-Terminal AIB" 62 biotype 581 C "N-Terminal AIB" 20 biotype 582 HN "N-Terminal AIB" 6 biotype 583 O "N-Terminal AIB" 74 biotype 584 N "C-Terminal GLY" 63 biotype 585 CA "C-Terminal GLY" 28 biotype 586 C "C-Terminal GLY" 22 biotype 587 HN "C-Terminal GLY" 3 biotype 588 OXT "C-Terminal GLY" 79 biotype 589 HA "C-Terminal GLY" 4 biotype 590 N "C-Terminal ALA" 63 biotype 591 CA "C-Terminal ALA" 23 biotype 592 C "C-Terminal ALA" 22 biotype 593 HN "C-Terminal ALA" 3 biotype 594 OXT "C-Terminal ALA" 79 biotype 595 HA "C-Terminal ALA" 4 biotype 596 N "C-Terminal VAL" 63 biotype 597 CA "C-Terminal VAL" 23 biotype 598 C "C-Terminal VAL" 22 biotype 599 HN "C-Terminal VAL" 3 biotype 600 OXT "C-Terminal VAL" 79 biotype 601 HA "C-Terminal VAL" 4 biotype 602 N "C-Terminal LEU" 63 biotype 603 CA "C-Terminal LEU" 23 biotype 604 C "C-Terminal LEU" 22 biotype 605 HN "C-Terminal LEU" 3 biotype 606 OXT "C-Terminal LEU" 79 biotype 607 HA "C-Terminal LEU" 4 biotype 608 N "C-Terminal ILE" 63 biotype 609 CA "C-Terminal ILE" 23 biotype 610 C "C-Terminal ILE" 22 biotype 611 HN "C-Terminal ILE" 3 biotype 612 OXT "C-Terminal ILE" 79 biotype 613 HA "C-Terminal ILE" 4 biotype 614 N "C-Terminal SER" 63 biotype 615 CA "C-Terminal SER" 23 biotype 616 C "C-Terminal SER" 22 biotype 617 HN "C-Terminal SER" 3 biotype 618 OXT "C-Terminal SER" 79 biotype 619 HA "C-Terminal SER" 4 biotype 620 N "C-Terminal THR" 63 biotype 621 CA "C-Terminal THR" 23 biotype 622 C "C-Terminal THR" 22 biotype 623 HN "C-Terminal THR" 3 biotype 624 OXT "C-Terminal THR" 79 biotype 625 HA "C-Terminal THR" 4 biotype 626 N "C-Terminal CYS (SH)" 63 biotype 627 CA "C-Terminal CYS (SH)" 23 biotype 628 C "C-Terminal CYS (SH)" 22 biotype 629 HN "C-Terminal CYS (SH)" 3 biotype 630 OXT "C-Terminal CYS (SH)" 79 biotype 631 HA "C-Terminal CYS (SH)" 4 biotype 632 N "C-Terminal CYX (SS)" 63 biotype 633 CA "C-Terminal CYX (SS)" 23 biotype 634 C "C-Terminal CYX (SS)" 22 biotype 635 HN "C-Terminal CYX (SS)" 3 biotype 636 OXT "C-Terminal CYX (SS)" 79 biotype 637 HA "C-Terminal CYX (SS)" 4 biotype 638 N "C-Terminal CYD (S-)" -1 biotype 639 CA "C-Terminal CYD (S-)" -1 biotype 640 C "C-Terminal CYD (S-)" -1 biotype 641 HN "C-Terminal CYD (S-)" -1 biotype 642 OXT "C-Terminal CYD (S-)" -1 biotype 643 HA "C-Terminal CYD (S-)" -1 biotype 644 N "C-Terminal PRO" 66 biotype 645 CA "C-Terminal PRO" 30 biotype 646 C "C-Terminal PRO" 22 biotype 647 OXT "C-Terminal PRO" 79 biotype 648 HA "C-Terminal PRO" 4 biotype 649 N "C-Terminal PHE" 63 biotype 650 CA "C-Terminal PHE" 23 biotype 651 C "C-Terminal PHE" 22 biotype 652 HN "C-Terminal PHE" 3 biotype 653 OXT "C-Terminal PHE" 79 biotype 654 HA "C-Terminal PHE" 4 biotype 655 N "C-Terminal TYR" 63 biotype 656 CA "C-Terminal TYR" 23 biotype 657 C "C-Terminal TYR" 22 biotype 658 HN "C-Terminal TYR" 3 biotype 659 OXT "C-Terminal TYR" 79 biotype 660 HA "C-Terminal TYR" 4 biotype 661 N "C-Terminal TYD (O-)" -1 biotype 662 CA "C-Terminal TYD (O-)" -1 biotype 663 C "C-Terminal TYD (O-)" -1 biotype 664 HN "C-Terminal TYD (O-)" -1 biotype 665 OXT "C-Terminal TYD (O-)" -1 biotype 666 HA "C-Terminal TYD (O-)" -1 biotype 667 N "C-Terminal TRP" 63 biotype 668 CA "C-Terminal TRP" 23 biotype 669 C "C-Terminal TRP" 22 biotype 670 HN "C-Terminal TRP" 3 biotype 671 OXT "C-Terminal TRP" 79 biotype 672 HA "C-Terminal TRP" 4 biotype 673 N "C-Terminal HIS (+)" 63 biotype 674 CA "C-Terminal HIS (+)" 23 biotype 675 C "C-Terminal HIS (+)" 22 biotype 676 HN "C-Terminal HIS (+)" 3 biotype 677 OXT "C-Terminal HIS (+)" 79 biotype 678 HA "C-Terminal HIS (+)" 4 biotype 679 N "C-Terminal HIS (HD)" 63 biotype 680 CA "C-Terminal HIS (HD)" 23 biotype 681 C "C-Terminal HIS (HD)" 22 biotype 682 HN "C-Terminal HIS (HD)" 3 biotype 683 OXT "C-Terminal HIS (HD)" 79 biotype 684 HA "C-Terminal HIS (HD)" 4 biotype 685 N "C-Terminal HIS (HE)" 63 biotype 686 CA "C-Terminal HIS (HE)" 23 biotype 687 C "C-Terminal HIS (HE)" 22 biotype 688 HN "C-Terminal HIS (HE)" 3 biotype 689 OXT "C-Terminal HIS (HE)" 79 biotype 690 HA "C-Terminal HIS (HE)" 4 biotype 691 N "C-Terminal ASP" 63 biotype 692 CA "C-Terminal ASP" 23 biotype 693 C "C-Terminal ASP" 22 biotype 694 HN "C-Terminal ASP" 3 biotype 695 OXT "C-Terminal ASP" 79 biotype 696 HA "C-Terminal ASP" 4 biotype 697 N "C-Terminal ASH (COOH)" -1 biotype 698 CA "C-Terminal ASH (COOH)" -1 biotype 699 C "C-Terminal ASH (COOH)" -1 biotype 700 HN "C-Terminal ASH (COOH)" -1 biotype 701 OXT "C-Terminal ASH (COOH)" -1 biotype 702 HA "C-Terminal ASH (COOH)" -1 biotype 703 N "C-Terminal ASN" 63 biotype 704 CA "C-Terminal ASN" 23 biotype 705 C "C-Terminal ASN" 22 biotype 706 HN "C-Terminal ASN" 3 biotype 707 OXT "C-Terminal ASN" 79 biotype 708 HA "C-Terminal ASN" 4 biotype 709 N "C-Terminal GLU" 63 biotype 710 CA "C-Terminal GLU" 23 biotype 711 C "C-Terminal GLU" 22 biotype 712 HN "C-Terminal GLU" 3 biotype 713 OXT "C-Terminal GLU" 79 biotype 714 HA "C-Terminal GLU" 4 biotype 715 N "C-Terminal GLH (COOH)" -1 biotype 716 CA "C-Terminal GLH (COOH)" -1 biotype 717 C "C-Terminal GLH (COOH)" -1 biotype 718 HN "C-Terminal GLH (COOH)" -1 biotype 719 OXT "C-Terminal GLH (COOH)" -1 biotype 720 HA "C-Terminal GLH (COOH)" -1 biotype 721 N "C-Terminal GLN" 63 biotype 722 CA "C-Terminal GLN" 23 biotype 723 C "C-Terminal GLN" 22 biotype 724 HN "C-Terminal GLN" 3 biotype 725 OXT "C-Terminal GLN" 79 biotype 726 HA "C-Terminal GLN" 4 biotype 727 N "C-Terminal MET" 63 biotype 728 CA "C-Terminal MET" 23 biotype 729 C "C-Terminal MET" 22 biotype 730 HN "C-Terminal MET" 3 biotype 731 OXT "C-Terminal MET" 79 biotype 732 HA "C-Terminal MET" 4 biotype 733 N "C-Terminal LYS" 63 biotype 734 CA "C-Terminal LYS" 23 biotype 735 C "C-Terminal LYS" 22 biotype 736 HN "C-Terminal LYS" 3 biotype 737 OXT "C-Terminal LYS" 79 biotype 738 HA "C-Terminal LYS" 4 biotype 739 N "C-Terminal LYD (NH2)" -1 biotype 740 CA "C-Terminal LYD (NH2)" -1 biotype 741 C "C-Terminal LYD (NH2)" -1 biotype 742 HN "C-Terminal LYD (NH2)" -1 biotype 743 OXT "C-Terminal LYD (NH2)" -1 biotype 744 HA "C-Terminal LYD (NH2)" -1 biotype 745 N "C-Terminal ARG" 63 biotype 746 CA "C-Terminal ARG" 23 biotype 747 C "C-Terminal ARG" 22 biotype 748 HN "C-Terminal ARG" 3 biotype 749 OXT "C-Terminal ARG" 79 biotype 750 HA "C-Terminal ARG" 4 biotype 751 N "C-Terminal ORN" 63 biotype 752 CA "C-Terminal ORN" 23 biotype 753 C "C-Terminal ORN" 22 biotype 754 HN "C-Terminal ORN" 3 biotype 755 OXT "C-Terminal ORN" 79 biotype 756 HA "C-Terminal ORN" 4 biotype 757 N "C-Terminal AIB" 63 biotype 758 CA "C-Terminal AIB" 62 biotype 759 C "C-Terminal AIB" 22 biotype 760 HN "C-Terminal AIB" 3 biotype 761 OXT "C-Terminal AIB" 79 biotype 762 N "Deprotonated N-Terminus" -1 biotype 763 H "Deprotonated N-Terminus" -1 biotype 764 C "Formyl N-Terminus" -1 biotype 765 H "Formyl N-Terminus" -1 biotype 766 O "Formyl N-Terminus" -1 biotype 767 CH3 "Acetyl N-Terminus" 27 biotype 768 H "Acetyl N-Terminus" 1 biotype 769 C "Acetyl N-Terminus" 20 biotype 770 O "Acetyl N-Terminus" 74 biotype 771 C "Protonated C-Terminus" -1 biotype 772 O "Protonated C-Terminus" -1 biotype 773 OH "Protonated C-Terminus" -1 biotype 774 HO "Protonated C-Terminus" -1 biotype 775 N "Amide C-Terminus" 64 biotype 776 HN "Amide C-Terminus" 3 biotype 777 N "N-MeAmide C-Terminus" 63 biotype 778 HN "N-MeAmide C-Terminus" 3 biotype 779 CH3 "N-MeAmide C-Terminus" 61 biotype 780 H "N-MeAmide C-Terminus" 1 biotype 2001 O "Water" 101 biotype 2002 H "Water" 88 biotype 2004 NA "Sodium Ion" 110 biotype 2005 K "Potassium Ion" 113 biotype 2008 MG "Magnesium Ion" 111 biotype 2009 CA "Calcium Ion" 114 biotype 2013 CL "Chloride Ion" 112