############################## ## ## ## Force Field Definition ## ## ## ############################## forcefield CHARMM19 vdwtype LENNARD-JONES radiusrule ARITHMETIC radiustype R-MIN radiussize RADIUS epsilonrule GEOMETRIC vdw-14-scale 1.0 chg-14-scale 0.4 electric 332.0716 dielectric 1.0 ############################# ## ## ## Literature References ## ## ## ############################# W. E. Reiher III, "Theoretical Studies of Hydrogen Bonding", Ph.D. Thesis, Department of Chemistry, Harvard University, Cambridge, MA, 1985 L. Nilsson and M. Karplus, "Empirical Energy Functions for Energy Minimizations and Dynamics of Nucleic Acids", J. Comput. Chem., 7, 591-616 (1986) E. Neria, S. Fischer and M. Karplus, "Simulation of Activation Free Energies in Molecular Systems", J. Chem. Phys., 105, 1902-1921 (1996) ############################# ## ## ## Atom Type Definitions ## ## ## ############################# ###################################################### ## ## ## Tinker Atom Class Numbers to CHARMM Atom Names ## ## ## ## 1 H 7 CH3 13 NH3 19 OH1 ## ## 2 HC 8 CM 14 NC2 20 OM ## ## 3 HT 9 CR1 15 NP 21 OT ## ## 4 C 10 N 16 NR 22 S ## ## 5 CH1 11 NH1 17 O 23 SH1 ## ## 6 CH2 12 NH2 18 OC 24 FE ## ## ## ###################################################### atom 1 1 H "Amide CONHR Hydrogen" 1 1.008 1 atom 2 1 H "Amide CONH2 Hydrogen" 1 1.008 1 atom 3 1 H "HIP Imidazolium HN" 1 1.008 1 atom 4 1 H "Hydroxyl Hydrogen" 1 1.008 1 atom 5 2 HC "LYS/ARG/N-Term H" 1 1.008 1 atom 6 3 HT "Modified TIP3P H" 1 1.008 1 atom 7 4 C "Amide Carbon" 6 12.011 3 atom 8 4 C "Carboxylate Carbon" 6 12.011 3 atom 9 4 C "C-Terminal Carbon" 6 12.011 3 atom 10 4 C "PHE CG/TYR CG" 6 12.011 3 atom 11 4 C "TYR CZ Carbon" 6 12.011 3 atom 12 4 C "TRP CG Carbon" 6 12.011 3 atom 13 4 C "TRP CE2 Carbon" 6 12.011 3 atom 14 4 C "HID CG/HIE CG" 6 12.011 3 atom 15 4 C "HIP CG Carbon" 6 12.011 3 atom 16 4 C "ARG CZ Carbon" 6 12.011 3 atom 17 4 C "Heme Alpha Carbon" 6 12.011 3 atom 18 4 C "Heme Beta Carbon" 6 12.011 3 atom 19 4 C "Heme CD Carbon" 6 12.011 3 atom 20 5 CH1 "Aliphatic Methine" 6 13.019 3 atom 21 5 CH1 "Backbone CA Methine" 6 13.019 3 atom 22 5 CH1 "N-Term CA/THR CB" 6 13.019 3 atom 23 6 CH2 "Aliphatic Methylene" 6 14.027 2 atom 24 6 CH2 "MET CG Methylene" 6 14.027 2 atom 25 6 CH2 "GLY CA/PRO CD" 6 14.027 2 atom 26 6 CH2 "CYS CB Methylene" 6 14.027 2 atom 27 6 CH2 "SER CB/HIP CB/LYS CE" 6 14.027 2 atom 28 6 CH2 "ASP CB/GLU CG" 6 14.027 2 atom 29 6 CH2 "Heme H2C= Carbon" 6 14.027 1 atom 30 6 CH2 "Heme CB Carbon" 6 14.027 2 atom 31 6 CH2 "Heme CG Carbon" 6 14.027 2 atom 32 7 CH3 "Aliphatic Methyl" 6 15.035 1 atom 33 7 CH3 "MET CE Methyl" 6 15.035 1 atom 34 7 CH3 "N-Me Amide Methyl" 6 15.035 1 atom 35 7 CH3 "Heme Methyl Carbon" 6 15.035 1 atom 36 8 CM "Heme CO Carbon" 6 12.011 1 atom 37 9 CR1 "Aromatic Methine" 6 13.019 2 atom 38 9 CR1 "TRP CE3 Methine" 6 13.019 2 atom 39 9 CR1 "TRP CD1 Methine" 6 13.019 2 atom 40 9 CR1 "HID CD2/HIE CD2" 6 13.019 2 atom 41 9 CR1 "HID CE1/HIE CE1" 6 13.019 2 atom 42 9 CR1 "HIP CD2 Methine" 6 13.019 2 atom 43 9 CR1 "HIP CE1 Methine" 6 13.019 2 atom 44 9 CR1 "Heme Meso Carbon" 6 13.019 2 atom 45 9 CR1 "Heme RHC= Carbon" 6 13.019 2 atom 46 10 N "PRO Nitrogen" 7 14.007 3 atom 47 11 NH1 "Amide NHR Nitrogen" 7 15.015 3 atom 48 11 NH1 "HIP ND1/HIP NE2" 7 15.015 3 atom 49 11 NH1 "TRP NE1 Nitrogen" 7 15.015 3 atom 50 11 NH1 "ARG NE/HIDE NH" 7 15.015 3 atom 51 12 NH2 "Amide NH2 Nitrogen" 7 16.023 3 atom 52 13 NH3 "Ammonium Nitrogen" 7 17.031 4 atom 53 13 NH3 "N-Terminal PRO N" 7 17.031 4 atom 54 14 NC2 "ARG NH2 Nitrogen" 7 16.023 3 atom 55 15 NP "Heme Pyrrole Nitrogen" 7 14.007 3 atom 56 16 NR "HID NE2/HIE ND1" 7 14.007 2 atom 57 17 O "Amide Oxygen" 8 15.999 1 atom 58 18 OC "Carboxylate Oxygen" 8 15.999 1 atom 59 18 OC "C-Terminal Oxygen" 8 15.999 1 atom 60 18 OC "Heme OD Oxygen" 8 15.999 1 atom 61 19 OH1 "Hydroxyl Oxygen" 8 15.999 2 atom 62 20 OM "Heme CO Oxygen" 8 15.999 1 atom 63 20 OM "Heme O2 Oxygen" 8 15.999 1 atom 64 21 OT "Modified TIP3P O" 8 15.999 2 atom 65 22 S "MET Sulfide Sulfur" 16 32.060 2 atom 66 22 S "CYS Disulfide Sulfur" 16 32.060 2 atom 67 23 SH1 "CYS Thiol Sulfur" 16 33.068 1 atom 68 24 FE "Heme Iron" 26 55.847 4 atom 69 25 LX "Heme VDW Ligand" 18 32.000 0 ################################ ## ## ## Van der Waals Parameters ## ## ## ################################ vdw 1 0.8000 -0.0498 vdw 2 0.6000 -0.0498 vdw 3 0.8000 -0.0498 vdw 4 2.1000 -0.1200 vdw 5 2.3650 -0.0486 vdw 6 2.2350 -0.1142 vdw 7 2.1650 -0.1811 vdw 8 2.4900 -0.0262 vdw 9 2.1000 -0.1200 vdw 10 1.6000 -0.2384 vdw 11 1.6000 -0.2384 vdw 12 1.6000 -0.2384 vdw 13 1.6000 -0.2384 vdw 14 1.6000 -0.2384 vdw 15 1.6000 -0.2384 vdw 16 1.6000 -0.2384 vdw 17 1.6000 -0.1591 vdw 18 1.6000 -0.6469 vdw 19 1.6000 -0.1591 vdw 20 1.6000 -0.1591 vdw 21 1.6000 -0.1591 vdw 22 1.8900 -0.0430 vdw 23 1.8900 -0.0430 vdw 24 0.6500 0.0000 vdw 25 1.4000 -0.0200 #################################### ## ## ## 1-4 Van der Waals Parameters ## ## ## #################################### vdw14 4 1.9000 -0.1000 vdw14 5 1.9000 -0.1000 vdw14 6 1.9000 -0.1000 vdw14 7 1.9000 -0.1000 vdw14 8 1.9000 -0.1000 vdw14 9 1.9000 -0.1000 ##################################### ## ## ## Van der Waals Pair Parameters ## ## ## ##################################### vdwpair 3 3 0.4490 -0.04598 vdwpair 3 21 1.9927 -0.08363 vdwpair 21 21 3.5365 -0.152073 ################################## ## ## ## Bond Stretching Parameters ## ## ## ################################## bond 1 11 405.00 0.9800 bond 1 12 405.00 0.9800 bond 1 19 450.00 0.9600 bond 2 11 405.00 0.9800 bond 2 13 405.00 1.0400 bond 2 14 405.00 1.0000 bond 3 21 450.00 0.9572 bond 4 4 450.00 1.3800 bond 4 5 405.00 1.5200 bond 4 6 405.00 1.5200 bond 4 7 405.00 1.5200 bond 4 9 450.00 1.3800 bond 4 10 471.00 1.3300 bond 4 11 471.00 1.3300 bond 4 12 471.00 1.3300 bond 4 14 400.00 1.3300 bond 4 15 471.00 1.3300 bond 4 16 471.00 1.3300 bond 4 17 580.00 1.2300 bond 4 18 580.00 1.2300 bond 4 19 450.00 1.3800 bond 5 5 225.00 1.5300 bond 5 6 225.00 1.5200 bond 5 7 225.00 1.5200 bond 5 10 422.00 1.4500 bond 5 11 422.00 1.4500 bond 5 12 422.00 1.4500 bond 5 13 422.00 1.4500 bond 5 19 400.00 1.4200 bond 6 6 225.00 1.5200 bond 6 7 225.00 1.5400 bond 6 9 250.00 1.4500 bond 6 10 422.00 1.4500 bond 6 11 422.00 1.4500 bond 6 12 422.00 1.4500 bond 6 13 422.00 1.4500 bond 6 19 400.00 1.4200 bond 6 22 450.00 1.8100 bond 6 23 450.00 1.8100 bond 7 11 422.00 1.4900 bond 7 16 422.00 1.4900 bond 7 22 450.00 1.7700 bond 9 9 450.00 1.3800 bond 9 11 450.00 1.3050 bond 9 16 450.00 1.3050 bond 15 24 500.00 2.0900 bond 18 22 400.00 1.4300 bond 22 22 500.00 2.0200 ################################ ## ## ## Angle Bending Parameters ## ## ## ################################ angle 4 4 4 70.00 106.50 angle 4 4 6 65.00 126.50 angle 4 4 7 65.00 126.50 angle 4 4 9 70.00 122.50 angle 4 4 11 65.00 109.00 angle 4 4 15 65.00 112.50 angle 4 4 16 65.00 112.50 angle 4 4 17 65.00 119.00 angle 4 4 19 65.00 119.00 angle 5 4 10 20.00 117.50 angle 5 4 11 20.00 117.50 angle 5 4 17 85.00 121.50 angle 5 4 18 85.00 117.50 angle 5 4 19 85.00 120.00 angle 6 4 9 70.00 121.50 angle 6 4 10 20.00 117.50 angle 6 4 11 20.00 117.50 angle 6 4 12 20.00 117.50 angle 6 4 14 20.00 117.50 angle 6 4 16 60.00 116.00 angle 6 4 17 85.00 121.60 angle 6 4 18 85.00 118.50 angle 6 4 19 85.00 120.00 angle 7 4 10 20.00 117.50 angle 7 4 11 20.00 117.50 angle 7 4 17 85.00 121.50 angle 9 4 9 65.00 120.50 angle 9 4 11 65.00 110.50 angle 9 4 15 65.00 122.50 angle 9 4 16 65.00 122.50 angle 9 4 19 65.00 119.00 angle 10 4 17 85.00 121.00 angle 11 4 16 70.00 120.00 angle 11 4 17 65.00 121.00 angle 12 4 17 65.00 121.00 angle 11 4 14 70.00 120.00 angle 14 4 14 70.00 120.00 angle 17 4 19 85.00 120.00 angle 18 4 18 85.00 122.50 angle 4 5 5 70.00 110.00 angle 4 5 6 70.00 109.50 angle 4 5 7 70.00 106.50 angle 4 5 10 45.00 111.60 angle 4 5 11 45.00 111.60 angle 4 5 12 45.00 111.60 angle 4 5 13 45.00 111.60 angle 5 5 6 45.00 112.50 angle 5 5 7 45.00 111.00 angle 5 5 11 50.00 110.00 angle 5 5 12 50.00 109.50 angle 5 5 13 50.00 107.50 angle 5 5 19 50.00 104.50 angle 6 5 7 50.00 111.50 angle 6 5 10 65.00 104.00 angle 6 5 11 65.00 110.00 angle 6 5 12 65.00 110.00 angle 6 5 13 65.00 110.00 angle 7 5 7 50.00 111.00 angle 7 5 11 65.00 108.50 angle 7 5 12 65.00 109.50 angle 7 5 13 65.00 109.50 angle 7 5 19 60.00 110.50 angle 4 6 5 70.00 112.50 angle 4 6 6 70.00 113.00 angle 4 6 11 70.00 111.60 angle 4 6 12 70.00 111.60 angle 4 6 13 70.00 111.60 angle 5 6 5 45.00 117.00 angle 5 6 6 45.00 112.50 angle 5 6 7 45.00 113.00 angle 5 6 19 45.00 111.00 angle 5 6 22 50.00 112.50 angle 5 6 23 50.00 112.50 angle 6 6 6 45.00 110.00 angle 6 6 7 45.00 111.00 angle 6 6 10 65.00 105.00 angle 6 6 11 65.00 111.00 angle 6 6 12 65.00 109.50 angle 6 6 13 65.00 110.50 angle 6 6 22 50.00 112.50 angle 7 6 19 45.00 111.00 angle 4 9 4 90.00 126.50 angle 4 9 6 90.00 122.00 angle 4 9 9 90.00 119.00 angle 4 9 11 90.00 109.50 angle 4 9 16 90.00 106.50 angle 9 9 9 90.00 120.50 angle 11 9 11 70.00 109.00 angle 11 9 16 70.00 109.00 angle 4 10 5 80.00 120.00 angle 4 10 6 80.00 120.00 angle 5 10 6 60.00 110.00 angle 5 10 7 60.00 110.00 angle 6 10 7 60.00 109.50 angle 1 11 4 30.00 120.00 angle 4 11 5 77.50 120.00 angle 4 11 6 77.50 120.00 angle 4 11 7 77.50 120.00 angle 4 11 9 60.00 108.00 angle 1 11 5 35.00 120.00 angle 5 11 7 60.00 120.00 angle 1 11 6 35.00 120.00 angle 6 11 7 60.00 120.00 angle 1 11 7 35.00 120.00 angle 1 11 9 35.00 120.00 angle 9 11 9 65.00 110.00 angle 1 12 1 40.00 125.00 angle 1 12 4 30.00 120.00 angle 1 12 5 35.00 120.00 angle 1 12 6 35.00 120.00 angle 2 12 2 40.00 120.00 angle 5 12 6 60.00 120.00 angle 2 13 2 40.00 109.50 angle 2 13 5 35.00 109.50 angle 5 13 6 35.00 109.50 angle 2 13 6 35.00 109.50 angle 2 14 2 40.00 120.00 angle 2 14 4 35.00 120.00 angle 4 16 4 70.00 102.50 angle 4 16 9 70.00 109.50 angle 4 16 7 70.00 109.50 angle 7 16 9 70.00 109.50 angle 9 16 9 65.00 110.00 angle 1 19 4 50.00 109.50 angle 1 19 5 35.00 109.50 angle 1 19 6 35.00 109.50 angle 3 21 3 55.00 104.52 angle 6 22 7 50.00 99.50 angle 6 22 22 50.00 104.20 angle 18 22 18 85.00 109.50 angle 4 15 4 70.00 102.50 angle 4 15 24 50.00 128.00 anglef 15 24 15 50.00 180.00 4.0 #################################### ## ## ## Improper Dihedral Parameters ## ## ## #################################### improper 4 4 4 7 90.00 0.00 improper 4 5 10 17 100.00 0.00 improper 4 5 11 17 100.00 0.00 improper 4 6 10 17 100.00 0.00 improper 4 6 11 17 100.00 0.00 improper 4 7 10 17 100.00 0.00 improper 4 7 11 17 100.00 0.00 improper 4 9 4 6 90.00 0.00 improper 4 9 9 6 90.00 0.00 improper 4 9 9 19 150.00 0.00 improper 4 11 9 6 90.00 0.00 improper 4 14 14 11 100.00 0.00 improper 4 16 9 6 90.00 0.00 improper 4 17 12 6 90.00 0.00 improper 4 18 18 5 100.00 0.00 improper 4 18 18 6 100.00 0.00 improper 5 6 7 5 55.00 35.26439 improper 5 7 7 5 55.00 35.26439 improper 5 7 7 6 55.00 35.26439 improper 5 10 4 6 55.00 35.26439 improper 5 11 4 5 55.00 35.26439 improper 5 11 4 6 55.00 35.26439 improper 5 11 4 7 55.00 35.26439 improper 5 19 7 5 55.00 35.26439 improper 10 5 6 4 45.00 0.00 improper 11 4 5 1 45.00 0.00 improper 11 4 6 1 45.00 0.00 improper 11 4 7 1 45.00 0.00 improper 11 9 4 1 45.00 0.00 improper 11 9 9 1 45.00 0.00 improper 12 1 1 4 45.00 0.00 improper 14 4 2 2 45.00 0.00 ########################################################## ## ## ## The following improper dihedral parameters are to ## ## replace the CHARMM19 improper dihedrals for TRP at ## ## CD2 and CE2 which do not involve directly bonded ## ## atoms in the authentic CHARMM19 parameter set ## ## ## ########################################################## improper 4 4 4 9 90.00 0.00 improper 4 11 4 9 90.00 0.00 ############################ ## ## ## Torsional Parameters ## ## ## ############################ ############################################################ ## ## ## All torsional parameters have been reduced as needed ## ## to account for degeneracy; authentic CHARMM19 uses ## ## at most one torsion across each pair of bonded atoms ## ## while Tinker has a torsion for each four atom set ## ## across a bond; for example, the generic CHARMM19 ## ## parameter between two trigonal atoms is reduced by a ## ## factor of (3-1)x(3-1)=4 for use with the Tinker code ## ## ## ############################################################ torsion 4 4 4 4 torsion 4 4 4 6 torsion 4 4 4 7 torsion 4 4 4 9 2.500 180.0 2 torsion 4 4 4 11 torsion 4 4 4 15 torsion 6 4 4 7 torsion 6 4 4 9 torsion 6 4 4 15 torsion 7 4 4 9 torsion 7 4 4 15 torsion 9 4 4 9 5.000 180.0 2 torsion 9 4 4 11 2.500 180.0 2 torsion 9 4 4 15 torsion 10 4 5 5 torsion 10 4 5 6 torsion 10 4 5 7 torsion 10 4 5 10 torsion 10 4 5 11 torsion 10 4 5 13 torsion 11 4 5 5 torsion 11 4 5 6 torsion 11 4 5 7 torsion 11 4 5 10 torsion 11 4 5 11 torsion 11 4 5 13 torsion 17 4 5 5 torsion 17 4 5 6 torsion 17 4 5 7 torsion 17 4 5 10 torsion 17 4 5 11 torsion 17 4 5 13 torsion 18 4 5 5 torsion 18 4 5 6 torsion 18 4 5 7 torsion 18 4 5 10 torsion 18 4 5 11 torsion 4 4 6 5 torsion 4 4 6 6 torsion 9 4 6 5 torsion 10 4 6 11 torsion 11 4 6 5 torsion 11 4 6 11 torsion 11 4 6 13 torsion 12 4 6 5 torsion 12 4 6 6 torsion 16 4 6 5 torsion 17 4 6 5 torsion 17 4 6 6 torsion 17 4 6 11 torsion 17 4 6 13 torsion 18 4 6 5 torsion 18 4 6 6 torsion 18 4 6 11 torsion 4 4 9 4 5.000 180.0 2 torsion 4 4 9 6 5.000 180.0 2 torsion 4 4 9 9 5.000 180.0 2 torsion 4 4 9 11 5.000 180.0 2 torsion 6 4 9 9 5.000 180.0 2 torsion 6 4 9 11 5.000 180.0 2 torsion 6 4 9 16 5.000 180.0 2 torsion 9 4 9 9 5.000 180.0 2 torsion 11 4 9 9 5.000 180.0 2 torsion 11 4 9 11 5.000 180.0 2 torsion 11 4 9 16 5.000 180.0 2 torsion 15 4 9 4 5.000 180.0 2 torsion 16 4 9 11 5.000 180.0 2 torsion 19 4 9 9 5.000 180.0 2 torsion 5 4 10 5 2.500 180.0 2 torsion 5 4 10 6 2.500 180.0 2 torsion 6 4 10 5 2.500 180.0 2 torsion 6 4 10 6 2.500 180.0 2 torsion 7 4 10 5 2.050 180.0 2 torsion 7 4 10 6 2.050 180.0 2 torsion 17 4 10 5 2.050 180.0 2 torsion 17 4 10 6 2.050 180.0 2 torsion 4 4 11 1 2.050 180.0 2 torsion 4 4 11 9 2.050 180.0 2 torsion 5 4 11 1 2.050 180.0 2 torsion 5 4 11 5 2.050 180.0 2 torsion 5 4 11 6 2.050 180.0 2 torsion 5 4 11 7 2.050 180.0 2 torsion 6 4 11 1 2.050 180.0 2 torsion 6 4 11 5 2.050 180.0 2 torsion 6 4 11 6 2.050 180.0 2 torsion 6 4 11 7 2.050 180.0 2 torsion 6 4 11 9 2.050 180.0 2 torsion 7 4 11 1 2.050 180.0 2 torsion 7 4 11 5 2.050 180.0 2 torsion 7 4 11 6 2.050 180.0 2 torsion 9 4 11 1 2.050 180.0 2 torsion 9 4 11 9 2.050 180.0 2 torsion 14 4 11 1 2.050 180.0 2 torsion 14 4 11 6 2.050 180.0 2 torsion 17 4 11 1 2.050 180.0 2 torsion 17 4 11 5 2.050 180.0 2 torsion 17 4 11 6 2.050 180.0 2 torsion 17 4 11 7 2.050 180.0 2 torsion 6 4 12 1 2.050 180.0 2 torsion 17 4 12 1 2.050 180.0 2 torsion 11 4 14 2 2.050 180.0 2 torsion 14 4 14 2 2.050 180.0 2 torsion 4 4 15 4 torsion 4 4 15 24 torsion 9 4 15 4 torsion 9 4 15 24 torsion 6 4 16 9 torsion 9 4 16 9 torsion 9 4 19 1 0.900 180.0 2 torsion 4 5 5 6 0.400 0.0 3 torsion 4 5 5 7 0.400 0.0 3 torsion 4 5 5 19 0.400 0.0 3 torsion 6 5 5 11 0.400 0.0 3 torsion 6 5 5 13 0.400 0.0 3 torsion 7 5 5 11 0.400 0.0 3 torsion 7 5 5 13 0.400 0.0 3 torsion 11 5 5 19 0.400 0.0 3 torsion 13 5 5 19 0.400 0.0 3 torsion 4 5 6 4 0.800 0.0 3 torsion 4 5 6 5 0.800 0.0 3 torsion 4 5 6 6 0.800 0.0 3 torsion 4 5 6 19 0.800 0.0 3 torsion 4 5 6 22 0.800 0.0 3 torsion 4 5 6 23 0.800 0.0 3 torsion 5 5 6 7 0.800 0.0 3 torsion 7 5 6 5 0.800 0.0 3 torsion 7 5 6 7 0.800 0.0 3 torsion 10 5 6 6 0.800 0.0 3 torsion 11 5 6 4 0.800 0.0 3 torsion 11 5 6 5 0.800 0.0 3 torsion 11 5 6 6 0.800 0.0 3 torsion 11 5 6 19 0.800 0.0 3 torsion 11 5 6 22 0.800 0.0 3 torsion 11 5 6 23 0.800 0.0 3 torsion 13 5 6 4 0.800 0.0 3 torsion 13 5 6 5 0.800 0.0 3 torsion 13 5 6 6 0.800 0.0 3 torsion 13 5 6 19 0.800 0.0 3 torsion 13 5 6 23 0.800 0.0 3 torsion 4 5 10 4 0.075 0.0 3 torsion 4 5 10 6 0.075 0.0 3 torsion 6 5 10 4 0.075 0.0 3 torsion 6 5 10 6 0.075 0.0 3 torsion 4 5 11 1 0.075 0.0 3 torsion 4 5 11 4 0.075 0.0 3 torsion 5 5 11 1 0.075 0.0 3 torsion 5 5 11 4 0.075 0.0 3 torsion 6 5 11 1 0.075 0.0 3 torsion 6 5 11 4 0.075 0.0 3 torsion 7 5 11 1 0.075 0.0 3 torsion 7 5 11 4 0.075 0.0 3 torsion 4 5 13 2 0.100 0.0 3 torsion 4 5 13 6 0.100 0.0 3 torsion 5 5 13 2 0.100 0.0 3 torsion 6 5 13 2 0.100 0.0 3 torsion 6 5 13 6 0.100 0.0 3 torsion 7 5 13 2 0.100 0.0 3 torsion 5 5 19 1 0.250 0.0 3 torsion 7 5 19 1 0.250 0.0 3 torsion 5 6 19 1 0.500 0.0 3 torsion 4 6 6 4 1.600 0.0 3 torsion 4 6 6 5 1.600 0.0 3 torsion 5 6 6 6 1.600 0.0 3 torsion 5 6 6 22 1.600 0.0 3 torsion 6 6 6 6 1.600 0.0 3 torsion 6 6 6 10 1.600 0.0 3 torsion 6 6 6 11 1.600 0.0 3 torsion 6 6 6 13 1.600 0.0 3 torsion 6 6 10 4 0.150 0.0 3 torsion 6 6 10 5 0.150 0.0 3 torsion 4 6 11 1 0.150 0.0 3 torsion 4 6 11 4 0.150 0.0 3 torsion 6 6 11 1 0.150 0.0 3 torsion 6 6 11 4 0.150 0.0 3 torsion 4 6 13 2 0.200 0.0 3 torsion 6 6 13 2 0.200 0.0 3 torsion 6 6 13 5 0.200 0.0 3 torsion 5 6 22 22 1.200 0.0 2 torsion 6 6 22 7 1.200 0.0 2 torsion 4 15 24 15 torsion 6 22 22 6 4.000 0.0 2 ############################################################# ## ## ## The following torsional parameters involving aromatic ## ## carbons are all set to zero in the authentic CHARMM19 ## ## parameter set, but set to large 2-fold barriers here ## ## to replace improper dihedrals that do not involve ## ## the three atoms bonded to a trigonal center and thus ## ## cannot be handled by the Tinker improper formulation ## ## ## ############################################################# torsion 4 9 9 4 10.000 180.0 2 torsion 4 9 9 9 10.000 180.0 2 torsion 9 9 9 9 10.000 180.0 2 torsion 4 9 11 1 4.100 180.0 2 torsion 4 9 11 4 4.100 180.0 2 torsion 4 9 11 9 4.100 180.0 2 torsion 11 9 11 1 4.100 180.0 2 torsion 11 9 11 4 4.100 180.0 2 torsion 11 9 11 9 4.100 180.0 2 torsion 16 9 11 1 4.100 180.0 2 torsion 16 9 11 4 4.100 180.0 2 torsion 16 9 11 9 4.100 180.0 2 torsion 4 9 16 9 8.200 180.0 2 torsion 11 9 16 4 8.200 180.0 2 torsion 11 9 16 9 8.200 180.0 2 ######################################## ## ## ## Atomic Partial Charge Parameters ## ## ## ######################################## charge 1 0.2500 charge 2 0.3000 charge 3 0.3500 charge 4 0.4000 charge 5 0.3500 charge 6 0.4170 charge 7 0.5500 charge 8 0.3600 charge 9 0.1400 charge 10 0.0000 charge 11 0.2500 charge 12 -0.0300 charge 13 -0.0400 charge 14 0.1000 charge 15 0.1500 charge 16 0.5000 charge 17 0.0250 charge 18 -0.0075 charge 19 0.3000 charge 20 0.0000 charge 21 0.1000 charge 22 0.2500 charge 23 0.0000 charge 24 0.0600 charge 25 0.1000 charge 26 0.1900 charge 27 0.2500 charge 28 -0.1600 charge 29 -0.1000 charge 30 0.0400 charge 31 -0.1000 charge 32 0.0000 charge 33 0.0600 charge 34 0.1000 charge 35 -0.0400 charge 36 0.0210 charge 37 0.0000 charge 38 -0.0300 charge 39 0.0600 charge 40 0.1000 charge 41 0.3000 charge 42 0.2000 charge 43 0.4500 charge 44 0.0400 charge 45 0.0300 charge 46 -0.2000 charge 47 -0.3500 charge 48 -0.3000 charge 49 -0.3600 charge 50 -0.4000 charge 51 -0.6000 charge 52 -0.3000 charge 53 -0.2000 charge 54 -0.4500 charge 55 -0.1800 charge 56 -0.4000 charge 57 -0.5500 charge 58 -0.6000 charge 59 -0.5700 charge 60 -0.5000 charge 61 -0.6500 charge 62 -0.0210 charge 63 0.0000 charge 64 -0.8340 charge 65 -0.1200 charge 66 -0.1900 charge 67 -0.1900 charge 68 0.2400 charge 69 0.0000 ######################################## ## ## ## Biopolymer Atom Type Conversions ## ## ## ######################################## biotype 1 N "Glycine" 47 biotype 2 CA "Glycine" 25 biotype 3 C "Glycine" 7 biotype 4 HN "Glycine" 1 biotype 5 O "Glycine" 57 biotype 6 HA "Glycine" 0 biotype 7 N "Alanine" 47 biotype 8 CA "Alanine" 21 biotype 9 C "Alanine" 7 biotype 10 HN "Alanine" 1 biotype 11 O "Alanine" 57 biotype 12 HA "Alanine" 0 biotype 13 CB "Alanine" 32 biotype 14 HB "Alanine" 0 biotype 15 N "Valine" 47 biotype 16 CA "Valine" 21 biotype 17 C "Valine" 7 biotype 18 HN "Valine" 1 biotype 19 O "Valine" 57 biotype 20 HA "Valine" 0 biotype 21 CB "Valine" 20 biotype 22 HB "Valine" 0 biotype 23 CG1 "Valine" 32 biotype 24 HG1 "Valine" 0 biotype 25 CG2 "Valine" 32 biotype 26 HG2 "Valine" 0 biotype 27 N "Leucine" 47 biotype 28 CA "Leucine" 21 biotype 29 C "Leucine" 7 biotype 30 HN "Leucine" 1 biotype 31 O "Leucine" 57 biotype 32 HA "Leucine" 0 biotype 33 CB "Leucine" 23 biotype 34 HB "Leucine" 0 biotype 35 CG "Leucine" 20 biotype 36 HG "Leucine" 0 biotype 37 CD1 "Leucine" 32 biotype 38 HD1 "Leucine" 0 biotype 39 CD2 "Leucine" 32 biotype 40 HD2 "Leucine" 0 biotype 41 N "Isoleucine" 47 biotype 42 CA "Isoleucine" 21 biotype 43 C "Isoleucine" 7 biotype 44 HN "Isoleucine" 1 biotype 45 O "Isoleucine" 57 biotype 46 HA "Isoleucine" 0 biotype 47 CB "Isoleucine" 20 biotype 48 HB "Isoleucine" 0 biotype 49 CG1 "Isoleucine" 23 biotype 50 HG1 "Isoleucine" 0 biotype 51 CG2 "Isoleucine" 32 biotype 52 HG2 "Isoleucine" 0 biotype 53 CD "Isoleucine" 32 biotype 54 HD "Isoleucine" 0 biotype 55 N "Serine" 47 biotype 56 CA "Serine" 21 biotype 57 C "Serine" 7 biotype 58 HN "Serine" 1 biotype 59 O "Serine" 57 biotype 60 HA "Serine" 0 biotype 61 CB "Serine" 27 biotype 62 HB "Serine" 0 biotype 63 OG "Serine" 61 biotype 64 HG "Serine" 4 biotype 65 N "Threonine" 47 biotype 66 CA "Threonine" 21 biotype 67 C "Threonine" 7 biotype 68 HN "Threonine" 1 biotype 69 O "Threonine" 57 biotype 70 HA "Threonine" 0 biotype 71 CB "Threonine" 22 biotype 72 HB "Threonine" 0 biotype 73 OG1 "Threonine" 61 biotype 74 HG1 "Threonine" 4 biotype 75 CG2 "Threonine" 32 biotype 76 HG2 "Threonine" 0 biotype 77 N "Cysteine (SH)" 47 biotype 78 CA "Cysteine (SH)" 21 biotype 79 C "Cysteine (SH)" 7 biotype 80 HN "Cysteine (SH)" 1 biotype 81 O "Cysteine (SH)" 57 biotype 82 HA "Cysteine (SH)" 0 biotype 83 CB "Cysteine (SH)" 26 biotype 84 HB "Cysteine (SH)" 0 biotype 85 SG "Cysteine (SH)" 67 biotype 86 HG "Cysteine (SH)" 0 biotype 87 N "Cystine (SS)" 47 biotype 88 CA "Cystine (SS)" 21 biotype 89 C "Cystine (SS)" 7 biotype 90 HN "Cystine (SS)" 1 biotype 91 O "Cystine (SS)" 57 biotype 92 HA "Cystine (SS)" 0 biotype 93 CB "Cystine (SS)" 26 biotype 94 HB "Cystine (SS)" 0 biotype 95 SG "Cystine (SS)" 66 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-)" 0 biotype 102 CB "Cysteine (S-)" -1 biotype 103 HB "Cysteine (S-)" 0 biotype 104 SG "Cysteine (S-)" -1 biotype 105 N "Proline" 46 biotype 106 CA "Proline" 21 biotype 107 C "Proline" 7 biotype 108 O "Proline" 57 biotype 109 HA "Proline" 0 biotype 110 CB "Proline" 23 biotype 111 HB "Proline" 0 biotype 112 CG "Proline" 23 biotype 113 HG "Proline" 0 biotype 114 CD "Proline" 25 biotype 115 HD "Proline" 0 biotype 116 N "Phenylalanine" 47 biotype 117 CA "Phenylalanine" 21 biotype 118 C "Phenylalanine" 7 biotype 119 HN "Phenylalanine" 1 biotype 120 O "Phenylalanine" 57 biotype 121 HA "Phenylalanine" 0 biotype 122 CB "Phenylalanine" 23 biotype 123 HB "Phenylalanine" 0 biotype 124 CG "Phenylalanine" 10 biotype 125 CD "Phenylalanine" 37 biotype 126 HD "Phenylalanine" 0 biotype 127 CE "Phenylalanine" 37 biotype 128 HE "Phenylalanine" 0 biotype 129 CZ "Phenylalanine" 37 biotype 130 HZ "Phenylalanine" 0 biotype 131 N "Tyrosine" 47 biotype 132 CA "Tyrosine" 21 biotype 133 C "Tyrosine" 7 biotype 134 HN "Tyrosine" 1 biotype 135 O "Tyrosine" 57 biotype 136 HA "Tyrosine" 0 biotype 137 CB "Tyrosine" 23 biotype 138 HB "Tyrosine" 0 biotype 139 CG "Tyrosine" 10 biotype 140 CD "Tyrosine" 37 biotype 141 HD "Tyrosine" 0 biotype 142 CE "Tyrosine" 37 biotype 143 HE "Tyrosine" 0 biotype 144 CZ "Tyrosine" 11 biotype 145 OH "Tyrosine" 61 biotype 146 HH "Tyrosine" 4 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-)" 0 biotype 153 CB "Tyrosine (O-)" -1 biotype 154 HB "Tyrosine (O-)" 0 biotype 155 CG "Tyrosine (O-)" -1 biotype 156 CD "Tyrosine (O-)" -1 biotype 157 HD "Tyrosine (O-)" 0 biotype 158 CE "Tyrosine (O-)" -1 biotype 159 HE "Tyrosine (O-)" 0 biotype 160 CZ "Tyrosine (O-)" -1 biotype 161 OH "Tyrosine (O-)" -1 biotype 162 N "Tryptophan" 47 biotype 163 CA "Tryptophan" 21 biotype 164 C "Tryptophan" 7 biotype 165 HN "Tryptophan" 1 biotype 166 O "Tryptophan" 57 biotype 167 HA "Tryptophan" 0 biotype 168 CB "Tryptophan" 23 biotype 169 HB "Tryptophan" 0 biotype 170 CG "Tryptophan" 12 biotype 171 CD1 "Tryptophan" 39 biotype 172 HD1 "Tryptophan" 0 biotype 173 CD2 "Tryptophan" 14 biotype 174 NE1 "Tryptophan" 49 biotype 175 HE1 "Tryptophan" 2 biotype 176 CE2 "Tryptophan" 13 biotype 177 CE3 "Tryptophan" 38 biotype 178 HE3 "Tryptophan" 0 biotype 179 CZ2 "Tryptophan" 37 biotype 180 HZ2 "Tryptophan" 0 biotype 181 CZ3 "Tryptophan" 37 biotype 182 HZ3 "Tryptophan" 0 biotype 183 CH2 "Tryptophan" 37 biotype 184 HH2 "Tryptophan" 0 biotype 185 N "Histidine (+)" 47 biotype 186 CA "Histidine (+)" 21 biotype 187 C "Histidine (+)" 7 biotype 188 HN "Histidine (+)" 1 biotype 189 O "Histidine (+)" 57 biotype 190 HA "Histidine (+)" 0 biotype 191 CB "Histidine (+)" 25 biotype 192 HB "Histidine (+)" 0 biotype 193 CG "Histidine (+)" 15 biotype 194 ND1 "Histidine (+)" 48 biotype 195 HD1 "Histidine (+)" 3 biotype 196 CD2 "Histidine (+)" 42 biotype 197 HD2 "Histidine (+)" 0 biotype 198 CE1 "Histidine (+)" 43 biotype 199 HE1 "Histidine (+)" 0 biotype 200 NE2 "Histidine (+)" 48 biotype 201 HE2 "Histidine (+)" 3 biotype 202 N "Histidine (HD)" 47 biotype 203 CA "Histidine (HD)" 21 biotype 204 C "Histidine (HD)" 7 biotype 205 HN "Histidine (HD)" 1 biotype 206 O "Histidine (HD)" 57 biotype 207 HA "Histidine (HD)" 0 biotype 208 CB "Histidine (HD)" 23 biotype 209 HB "Histidine (HD)" 0 biotype 210 CG "Histidine (HD)" 14 biotype 211 ND1 "Histidine (HD)" 50 biotype 212 HD1 "Histidine (HD)" 2 biotype 213 CD2 "Histidine (HD)" 40 biotype 214 HD2 "Histidine (HD)" 0 biotype 215 CE1 "Histidine (HD)" 41 biotype 216 HE1 "Histidine (HD)" 0 biotype 217 NE2 "Histidine (HD)" 56 biotype 218 N "Histidine (HE)" 47 biotype 219 CA "Histidine (HE)" 21 biotype 220 C "Histidine (HE)" 7 biotype 221 HN "Histidine (HE)" 1 biotype 222 O "Histidine (HE)" 57 biotype 223 HA "Histidine (HE)" 0 biotype 224 CB "Histidine (HE)" 23 biotype 225 HB "Histidine (HE)" 0 biotype 226 CG "Histidine (HE)" 14 biotype 227 ND1 "Histidine (HE)" 56 biotype 228 CD2 "Histidine (HE)" 40 biotype 229 HD2 "Histidine (HE)" 0 biotype 230 CE1 "Histidine (HE)" 41 biotype 231 HE1 "Histidine (HE)" 0 biotype 232 NE2 "Histidine (HE)" 50 biotype 233 HE2 "Histidine (HE)" 2 biotype 234 N "Aspartic Acid" 47 biotype 235 CA "Aspartic Acid" 21 biotype 236 C "Aspartic Acid" 7 biotype 237 HN "Aspartic Acid" 1 biotype 238 O "Aspartic Acid" 57 biotype 239 HA "Aspartic Acid" 0 biotype 240 CB "Aspartic Acid" 28 biotype 241 HB "Aspartic Acid" 0 biotype 242 CG "Aspartic Acid" 8 biotype 243 OD "Aspartic Acid" 58 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)" 0 biotype 250 CB "Aspartic Acid (COOH)" -1 biotype 251 HB "Aspartic Acid (COOH)" 0 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" 47 biotype 257 CA "Asparagine" 21 biotype 258 C "Asparagine" 7 biotype 259 HN "Asparagine" 1 biotype 260 O "Asparagine" 57 biotype 261 HA "Asparagine" 0 biotype 262 CB "Asparagine" 23 biotype 263 HB "Asparagine" 0 biotype 264 CG "Asparagine" 7 biotype 265 OD1 "Asparagine" 57 biotype 266 ND2 "Asparagine" 51 biotype 267 HD2 "Asparagine" 2 biotype 268 N "Glutamic Acid" 47 biotype 269 CA "Glutamic Acid" 21 biotype 270 C "Glutamic Acid" 7 biotype 271 HN "Glutamic Acid" 1 biotype 272 O "Glutamic Acid" 57 biotype 273 HA "Glutamic Acid" 0 biotype 274 CB "Glutamic Acid" 23 biotype 275 HB "Glutamic Acid" 0 biotype 276 CG "Glutamic Acid" 28 biotype 277 HG "Glutamic Acid" 0 biotype 278 CD "Glutamic Acid" 8 biotype 279 OE "Glutamic Acid" 58 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)" 0 biotype 286 CB "Glutamic Acid (COOH)" -1 biotype 287 HB "Glutamic Acid (COOH)" 0 biotype 288 CG "Glutamic Acid (COOH)" -1 biotype 289 HG "Glutamic Acid (COOH)" 0 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" 47 biotype 295 CA "Glutamine" 21 biotype 296 C "Glutamine" 7 biotype 297 HN "Glutamine" 1 biotype 298 O "Glutamine" 57 biotype 299 HA "Glutamine" 0 biotype 300 CB "Glutamine" 23 biotype 301 HB "Glutamine" 0 biotype 302 CG "Glutamine" 23 biotype 303 HG "Glutamine" 0 biotype 304 CD "Glutamine" 7 biotype 305 OE1 "Glutamine" 57 biotype 306 NE2 "Glutamine" 51 biotype 307 HE2 "Glutamine" 2 biotype 308 N "Methionine" 47 biotype 309 CA "Methionine" 21 biotype 310 C "Methionine" 7 biotype 311 HN "Methionine" 1 biotype 312 O "Methionine" 57 biotype 313 HA "Methionine" 0 biotype 314 CB "Methionine" 23 biotype 315 HB "Methionine" 0 biotype 316 CG "Methionine" 24 biotype 317 HG "Methionine" 0 biotype 318 SD "Methionine" 65 biotype 319 CE "Methionine" 33 biotype 320 HE "Methionine" 0 biotype 321 N "Lysine" 47 biotype 322 CA "Lysine" 21 biotype 323 C "Lysine" 7 biotype 324 HN "Lysine" 1 biotype 325 O "Lysine" 57 biotype 326 HA "Lysine" 0 biotype 327 CB "Lysine" 23 biotype 328 HB "Lysine" 0 biotype 329 CG "Lysine" 23 biotype 330 HG "Lysine" 0 biotype 331 CD "Lysine" 23 biotype 332 HD "Lysine" 0 biotype 333 CE "Lysine" 27 biotype 334 HE "Lysine" 0 biotype 335 NZ "Lysine" 52 biotype 336 HZ "Lysine" 5 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)" 0 biotype 343 CB "Lysine (NH2)" -1 biotype 344 HB "Lysine (NH2)" 0 biotype 345 CG "Lysine (NH2)" -1 biotype 346 HG "Lysine (NH2)" 0 biotype 347 CD "Lysine (NH2)" -1 biotype 348 HD "Lysine (NH2)" 0 biotype 349 CE "Lysine (NH2)" -1 biotype 350 HE "Lysine (NH2)" 0 biotype 351 NZ "Lysine (NH2)" -1 biotype 352 HZ "Lysine (NH2)" -1 biotype 353 N "Arginine" 47 biotype 354 CA "Arginine" 21 biotype 355 C "Arginine" 7 biotype 356 HN "Arginine" 1 biotype 357 O "Arginine" 57 biotype 358 HA "Arginine" 0 biotype 359 CB "Arginine" 23 biotype 360 HB "Arginine" 0 biotype 361 CG "Arginine" 23 biotype 362 HG "Arginine" 0 biotype 363 CD "Arginine" 25 biotype 364 HD "Arginine" 0 biotype 365 NE "Arginine" 50 biotype 366 HE "Arginine" 2 biotype 367 CZ "Arginine" 16 biotype 368 NH "Arginine" 54 biotype 369 HH "Arginine" 5 biotype 370 N "Ornithine" 47 biotype 371 CA "Ornithine" 21 biotype 372 C "Ornithine" 7 biotype 373 HN "Ornithine" 1 biotype 374 O "Ornithine" 57 biotype 375 HA "Ornithine" 0 biotype 376 CB "Ornithine" 23 biotype 377 HB "Ornithine" 0 biotype 378 CG "Ornithine" 23 biotype 379 HG "Ornithine" 0 biotype 380 CD "Ornithine" 27 biotype 381 HD "Ornithine" 0 biotype 382 NE "Ornithine" 52 biotype 383 HE "Ornithine" 5 biotype 384 N "MethylAlanine (AIB)" -1 biotype 385 CA "MethylAlanine (AIB)" -1 biotype 386 C "MethylAlanine (AIB)" -1 biotype 387 HN "MethylAlanine (AIB)" -1 biotype 388 O "MethylAlanine (AIB)" -1 biotype 389 CB "MethylAlanine (AIB)" -1 biotype 390 HB "MethylAlanine (AIB)" 0 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" 0 biotype 397 CB "Pyroglutamic Acid" -1 biotype 398 HB "Pyroglutamic Acid" 0 biotype 399 CG "Pyroglutamic Acid" -1 biotype 400 HG "Pyroglutamic Acid" 0 biotype 401 CD "Pyroglutamic Acid" -1 biotype 402 OE "Pyroglutamic Acid" -1 biotype 403 N "N-Terminal GLY" 52 biotype 404 CA "N-Terminal GLY" 27 biotype 405 C "N-Terminal GLY" 7 biotype 406 HN "N-Terminal GLY" 5 biotype 407 O "N-Terminal GLY" 57 biotype 408 HA "N-Terminal GLY" 0 biotype 409 N "N-Terminal ALA" 52 biotype 410 CA "N-Terminal ALA" 22 biotype 411 C "N-Terminal ALA" 7 biotype 412 HN "N-Terminal ALA" 5 biotype 413 O "N-Terminal ALA" 57 biotype 414 HA "N-Terminal ALA" 0 biotype 415 N "N-Terminal VAL" 52 biotype 416 CA "N-Terminal VAL" 22 biotype 417 C "N-Terminal VAL" 7 biotype 418 HN "N-Terminal VAL" 5 biotype 419 O "N-Terminal VAL" 57 biotype 420 HA "N-Terminal VAL" 0 biotype 421 N "N-Terminal LEU" 52 biotype 422 CA "N-Terminal LEU" 22 biotype 423 C "N-Terminal LEU" 7 biotype 424 HN "N-Terminal LEU" 5 biotype 425 O "N-Terminal LEU" 57 biotype 426 HA "N-Terminal LEU" 0 biotype 427 N "N-Terminal ILE" 52 biotype 428 CA "N-Terminal ILE" 22 biotype 429 C "N-Terminal ILE" 7 biotype 430 HN "N-Terminal ILE" 5 biotype 431 O "N-Terminal ILE" 57 biotype 432 HA "N-Terminal ILE" 0 biotype 433 N "N-Terminal SER" 52 biotype 434 CA "N-Terminal SER" 22 biotype 435 C "N-Terminal SER" 7 biotype 436 HN "N-Terminal SER" 5 biotype 437 O "N-Terminal SER" 57 biotype 438 HA "N-Terminal SER" 0 biotype 439 N "N-Terminal THR" 52 biotype 440 CA "N-Terminal THR" 22 biotype 441 C "N-Terminal THR" 7 biotype 442 HN "N-Terminal THR" 5 biotype 443 O "N-Terminal THR" 57 biotype 444 HA "N-Terminal THR" 0 biotype 445 N "N-Terminal CYS (SH)" 52 biotype 446 CA "N-Terminal CYS (SH)" 22 biotype 447 C "N-Terminal CYS (SH)" 7 biotype 448 HN "N-Terminal CYS (SH)" 5 biotype 449 O "N-Terminal CYS (SH)" 57 biotype 450 HA "N-Terminal CYS (SH)" 0 biotype 451 N "N-Terminal CYX (SS)" 52 biotype 452 CA "N-Terminal CYX (SS)" 22 biotype 453 C "N-Terminal CYX (SS)" 7 biotype 454 HN "N-Terminal CYX (SS)" 5 biotype 455 O "N-Terminal CYX (SS)" 57 biotype 456 HA "N-Terminal CYX (SS)" 0 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-)" 0 biotype 463 N "N-Terminal PRO" 53 biotype 464 CA "N-Terminal PRO" 22 biotype 465 C "N-Terminal PRO" 7 biotype 466 HN "N-Terminal PRO" 5 biotype 467 O "N-Terminal PRO" 57 biotype 468 HA "N-Terminal PRO" 0 biotype 469 CD "N-Terminal PRO" 27 biotype 470 HD "N-Terminal PRO" 0 biotype 471 N "N-Terminal PHE" 52 biotype 472 CA "N-Terminal PHE" 22 biotype 473 C "N-Terminal PHE" 7 biotype 474 HN "N-Terminal PHE" 5 biotype 475 O "N-Terminal PHE" 57 biotype 476 HA "N-Terminal PHE" 0 biotype 477 N "N-Terminal TYR" 52 biotype 478 CA "N-Terminal TYR" 22 biotype 479 C "N-Terminal TYR" 7 biotype 480 HN "N-Terminal TYR" 5 biotype 481 O "N-Terminal TYR" 57 biotype 482 HA "N-Terminal TYR" 0 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-)" 0 biotype 489 N "N-Terminal TRP" 52 biotype 490 CA "N-Terminal TRP" 22 biotype 491 C "N-Terminal TRP" 7 biotype 492 HN "N-Terminal TRP" 5 biotype 493 O "N-Terminal TRP" 57 biotype 494 HA "N-Terminal TRP" 0 biotype 495 N "N-Terminal HIS (+)" 52 biotype 496 CA "N-Terminal HIS (+)" 22 biotype 497 C "N-Terminal HIS (+)" 7 biotype 498 HN "N-Terminal HIS (+)" 5 biotype 499 O "N-Terminal HIS (+)" 57 biotype 500 HA "N-Terminal HIS (+)" 0 biotype 501 N "N-Terminal HIS (HD)" 52 biotype 502 CA "N-Terminal HIS (HD)" 22 biotype 503 C "N-Terminal HIS (HD)" 7 biotype 504 HN "N-Terminal HIS (HD)" 5 biotype 505 O "N-Terminal HIS (HD)" 57 biotype 506 HA "N-Terminal HIS (HD)" 0 biotype 507 N "N-Terminal HIS (HE)" 52 biotype 508 CA "N-Terminal HIS (HE)" 22 biotype 509 C "N-Terminal HIS (HE)" 7 biotype 510 HN "N-Terminal HIS (HE)" 5 biotype 511 O "N-Terminal HIS (HE)" 57 biotype 512 HA "N-Terminal HIS (HE)" 0 biotype 513 N "N-Terminal ASP" 52 biotype 514 CA "N-Terminal ASP" 22 biotype 515 C "N-Terminal ASP" 7 biotype 516 HN "N-Terminal ASP" 5 biotype 517 O "N-Terminal ASP" 57 biotype 518 HA "N-Terminal ASP" 0 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)" 0 biotype 525 N "N-Terminal ASN" 52 biotype 526 CA "N-Terminal ASN" 22 biotype 527 C "N-Terminal ASN" 7 biotype 528 HN "N-Terminal ASN" 5 biotype 529 O "N-Terminal ASN" 57 biotype 530 HA "N-Terminal ASN" 0 biotype 531 N "N-Terminal GLU" 52 biotype 532 CA "N-Terminal GLU" 22 biotype 533 C "N-Terminal GLU" 7 biotype 534 HN "N-Terminal GLU" 5 biotype 535 O "N-Terminal GLU" 57 biotype 536 HA "N-Terminal GLU" 0 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)" 0 biotype 543 N "N-Terminal GLN" 52 biotype 544 CA "N-Terminal GLN" 22 biotype 545 C "N-Terminal GLN" 7 biotype 546 HN "N-Terminal GLN" 5 biotype 547 O "N-Terminal GLN" 57 biotype 548 HA "N-Terminal GLN" 0 biotype 549 N "N-Terminal MET" 52 biotype 550 CA "N-Terminal MET" 22 biotype 551 C "N-Terminal MET" 7 biotype 552 HN "N-Terminal MET" 5 biotype 553 O "N-Terminal MET" 57 biotype 554 HA "N-Terminal MET" 0 biotype 555 N "N-Terminal LYS" 52 biotype 556 CA "N-Terminal LYS" 22 biotype 557 C "N-Terminal LYS" 7 biotype 558 HN "N-Terminal LYS" 5 biotype 559 O "N-Terminal LYS" 57 biotype 560 HA "N-Terminal LYS" 0 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)" 0 biotype 567 N "N-Terminal ARG" 52 biotype 568 CA "N-Terminal ARG" 22 biotype 569 C "N-Terminal ARG" 7 biotype 570 HN "N-Terminal ARG" 5 biotype 571 O "N-Terminal ARG" 57 biotype 572 HA "N-Terminal ARG" 0 biotype 573 N "N-Terminal ORN" 52 biotype 574 CA "N-Terminal ORN" 22 biotype 575 C "N-Terminal ORN" 7 biotype 576 HN "N-Terminal ORN" 5 biotype 577 O "N-Terminal ORN" 57 biotype 578 HA "N-Terminal ORN" 0 biotype 579 N "N-Terminal AIB" -1 biotype 580 CA "N-Terminal AIB" -1 biotype 581 C "N-Terminal AIB" -1 biotype 582 HN "N-Terminal AIB" -1 biotype 583 O "N-Terminal AIB" -1 biotype 584 N "C-Terminal GLY" 47 biotype 585 CA "C-Terminal GLY" 25 biotype 586 C "C-Terminal GLY" 9 biotype 587 HN "C-Terminal GLY" 1 biotype 588 OXT "C-Terminal GLY" 59 biotype 589 HA "C-Terminal GLY" 0 biotype 590 N "C-Terminal ALA" 47 biotype 591 CA "C-Terminal ALA" 21 biotype 592 C "C-Terminal ALA" 9 biotype 593 HN "C-Terminal ALA" 1 biotype 594 OXT "C-Terminal ALA" 59 biotype 595 HA "C-Terminal ALA" 0 biotype 596 N "C-Terminal VAL" 47 biotype 597 CA "C-Terminal VAL" 21 biotype 598 C "C-Terminal VAL" 9 biotype 599 HN "C-Terminal VAL" 1 biotype 600 OXT "C-Terminal VAL" 59 biotype 601 HA "C-Terminal VAL" 0 biotype 602 N "C-Terminal LEU" 47 biotype 603 CA "C-Terminal LEU" 21 biotype 604 C "C-Terminal LEU" 9 biotype 605 HN "C-Terminal LEU" 1 biotype 606 OXT "C-Terminal LEU" 59 biotype 607 HA "C-Terminal LEU" 0 biotype 608 N "C-Terminal ILE" 47 biotype 609 CA "C-Terminal ILE" 21 biotype 610 C "C-Terminal ILE" 9 biotype 611 HN "C-Terminal ILE" 1 biotype 612 OXT "C-Terminal ILE" 59 biotype 613 HA "C-Terminal ILE" 0 biotype 614 N "C-Terminal SER" 47 biotype 615 CA "C-Terminal SER" 21 biotype 616 C "C-Terminal SER" 9 biotype 617 HN "C-Terminal SER" 1 biotype 618 OXT "C-Terminal SER" 59 biotype 619 HA "C-Terminal SER" 0 biotype 620 N "C-Terminal THR" 47 biotype 621 CA "C-Terminal THR" 21 biotype 622 C "C-Terminal THR" 9 biotype 623 HN "C-Terminal THR" 1 biotype 624 OXT "C-Terminal THR" 59 biotype 625 HA "C-Terminal THR" 0 biotype 626 N "C-Terminal CYS (SH)" 47 biotype 627 CA "C-Terminal CYS (SH)" 21 biotype 628 C "C-Terminal CYS (SH)" 9 biotype 629 HN "C-Terminal CYS (SH)" 1 biotype 630 OXT "C-Terminal CYS (SH)" 59 biotype 631 HA "C-Terminal CYS (SH)" 0 biotype 632 N "C-Terminal CYX (SS)" 47 biotype 633 CA "C-Terminal CYX (SS)" 21 biotype 634 C "C-Terminal CYX (SS)" 9 biotype 635 HN "C-Terminal CYX (SS)" 1 biotype 636 OXT "C-Terminal CYX (SS)" 59 biotype 637 HA "C-Terminal CYX (SS)" 0 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-)" 0 biotype 644 N "C-Terminal PRO" 46 biotype 645 CA "C-Terminal PRO" 21 biotype 646 C "C-Terminal PRO" 9 biotype 647 OXT "C-Terminal PRO" 59 biotype 648 HA "C-Terminal PRO" 0 biotype 649 N "C-Terminal PHE" 47 biotype 650 CA "C-Terminal PHE" 21 biotype 651 C "C-Terminal PHE" 9 biotype 652 HN "C-Terminal PHE" 1 biotype 653 OXT "C-Terminal PHE" 59 biotype 654 HA "C-Terminal PHE" 0 biotype 655 N "C-Terminal TYR" 47 biotype 656 CA "C-Terminal TYR" 21 biotype 657 C "C-Terminal TYR" 9 biotype 658 HN "C-Terminal TYR" 1 biotype 659 OXT "C-Terminal TYR" 59 biotype 660 HA "C-Terminal TYR" 0 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-)" 0 biotype 667 N "C-Terminal TRP" 47 biotype 668 CA "C-Terminal TRP" 21 biotype 669 C "C-Terminal TRP" 9 biotype 670 HN "C-Terminal TRP" 1 biotype 671 OXT "C-Terminal TRP" 59 biotype 672 HA "C-Terminal TRP" 0 biotype 673 N "C-Terminal HIS (+)" 47 biotype 674 CA "C-Terminal HIS (+)" 21 biotype 675 C "C-Terminal HIS (+)" 9 biotype 676 HN "C-Terminal HIS (+)" 1 biotype 677 OXT "C-Terminal HIS (+)" 59 biotype 678 HA "C-Terminal HIS (+)" 0 biotype 679 N "C-Terminal HIS (HD)" 47 biotype 680 CA "C-Terminal HIS (HD)" 21 biotype 681 C "C-Terminal HIS (HD)" 9 biotype 682 HN "C-Terminal HIS (HD)" 1 biotype 683 OXT "C-Terminal HIS (HD)" 59 biotype 684 HA "C-Terminal HIS (HD)" 0 biotype 685 N "C-Terminal HIS (HE)" 47 biotype 686 CA "C-Terminal HIS (HE)" 21 biotype 687 C "C-Terminal HIS (HE)" 9 biotype 688 HN "C-Terminal HIS (HE)" 1 biotype 689 OXT "C-Terminal HIS (HE)" 59 biotype 690 HA "C-Terminal HIS (HE)" 0 biotype 691 N "C-Terminal ASP" 47 biotype 692 CA "C-Terminal ASP" 21 biotype 693 C "C-Terminal ASP" 9 biotype 694 HN "C-Terminal ASP" 1 biotype 695 OXT "C-Terminal ASP" 59 biotype 696 HA "C-Terminal ASP" 0 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)" 0 biotype 703 N "C-Terminal ASN" 47 biotype 704 CA "C-Terminal ASN" 21 biotype 705 C "C-Terminal ASN" 9 biotype 706 HN "C-Terminal ASN" 1 biotype 707 OXT "C-Terminal ASN" 59 biotype 708 HA "C-Terminal ASN" 0 biotype 709 N "C-Terminal GLU" 47 biotype 710 CA "C-Terminal GLU" 21 biotype 711 C "C-Terminal GLU" 9 biotype 712 HN "C-Terminal GLU" 1 biotype 713 OXT "C-Terminal GLU" 59 biotype 714 HA "C-Terminal GLU" 0 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)" 0 biotype 721 N "C-Terminal GLN" 47 biotype 722 CA "C-Terminal GLN" 21 biotype 723 C "C-Terminal GLN" 9 biotype 724 HN "C-Terminal GLN" 1 biotype 725 OXT "C-Terminal GLN" 59 biotype 726 HA "C-Terminal GLN" 0 biotype 727 N "C-Terminal MET" 47 biotype 728 CA "C-Terminal MET" 21 biotype 729 C "C-Terminal MET" 9 biotype 730 HN "C-Terminal MET" 1 biotype 731 OXT "C-Terminal MET" 59 biotype 732 HA "C-Terminal MET" 0 biotype 733 N "C-Terminal LYS" 47 biotype 734 CA "C-Terminal LYS" 21 biotype 735 C "C-Terminal LYS" 9 biotype 736 HN "C-Terminal LYS" 1 biotype 737 OXT "C-Terminal LYS" 59 biotype 738 HA "C-Terminal LYS" 0 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)" 0 biotype 745 N "C-Terminal ARG" 47 biotype 746 CA "C-Terminal ARG" 21 biotype 747 C "C-Terminal ARG" 9 biotype 748 HN "C-Terminal ARG" 1 biotype 749 OXT "C-Terminal ARG" 59 biotype 750 HA "C-Terminal ARG" 0 biotype 751 N "C-Terminal ORN" 47 biotype 752 CA "C-Terminal ORN" 21 biotype 753 C "C-Terminal ORN" 9 biotype 754 HN "C-Terminal ORN" 1 biotype 755 OXT "C-Terminal ORN" 59 biotype 756 HA "C-Terminal ORN" 0 biotype 757 N "C-Terminal AIB" -1 biotype 758 CA "C-Terminal AIB" -1 biotype 759 C "C-Terminal AIB" -1 biotype 760 HN "C-Terminal AIB" -1 biotype 761 OXT "C-Terminal AIB" -1 biotype 762 N "Deprotonated N-Terminus" -1 biotype 763 H "Deprotonated N-Terminus" -1 biotype 764 C "Formyl N-Terminus" 7 biotype 765 H "Formyl N-Terminus" 0 biotype 766 O "Formyl N-Terminus" 57 biotype 767 CH3 "Acetyl N-Terminus" 32 biotype 768 H "Acetyl N-Terminus" 0 biotype 769 C "Acetyl N-Terminus" 7 biotype 770 O "Acetyl N-Terminus" 57 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" 51 biotype 776 HN "Amide C-Terminus" 2 biotype 777 N "N-MeAmide C-Terminus" 47 biotype 778 HN "N-MeAmide C-Terminus" 1 biotype 779 CH3 "N-MeAmide C-Terminus" 34 biotype 780 H "N-MeAmide C-Terminus" 0 biotype 2001 O "Water" 64 biotype 2002 H "Water" 6 biotype 2004 NA "Sodium Ion" -1 biotype 2005 K "Potassium Ion" -1 biotype 2008 MG "Magnesium Ion" -1 biotype 2009 CA "Calcium Ion" -1 biotype 2013 CL "Chloride Ion" -1