############################## ## ## ## Force Field Definition ## ## ## ############################## forcefield OPLS-UA vdwtype LENNARD-JONES radiusrule GEOMETRIC radiustype SIGMA radiussize DIAMETER epsilonrule GEOMETRIC vdw-14-scale 8.0 chg-14-scale 2.0 electric 332.06 dielectric 1.0 ############################# ## ## ## Literature References ## ## ## ############################# Most parameters distributed with TINKER are from "OPLS and OPLS-AA Parameters for Organic Molecules, Ions, and Nucleic Acids" as provided by W. L. Jorgensen, Yale University, October 1997 W. L. Jorgensen and J. Tirado-Rives, "The OPLS Potential Functions for Proteins. Energy Minimizations for Crystals of Cyclic Peptides and Crambin", J. Am. Chem. Soc., 110, 1657-1666 (1988) [Protein & Peptide] D. S. Maxwell, J. Tirado-Rives and W. L. Jorgensen, "A Comprehensive Study of the Rotational Energy Profiles of Organic Systems by Ab Initio MO Theory, Forming a Basis for Peptide Torsional Parameters", J. Comput. Chem, 16, 984-1010 (1995) [Torsional Parameters] W. L. Jorgensen and D. L. Severance, "Aromatic-Aromatic Interactions: Free Energy Profiles for the Benzene Dimer in Water, Chloroform, and Liquid Benzene", J. Am. Chem. Soc., 112, 4768-4774 (1990) [Aromatic Hydrogens] S. J. Weiner, P. A. Kollman, D. A. Case, U. C. Singh, C. Ghio, G. Alagona, S. Profeta, Jr. and P. Weiner, "A New Force Field for Molecular Mechanical Simulation of Nucleic Acids and Proteins", J. Ame Chem. Soc., 106, 765-784 (1984) [United-Atom "AMBER/OPLS" Local Geometry] S. J. Weiner, P. A. Kollman, D. T. Nguyen and D. A. Case, "An All Atom Force Field for Simulations of Proteins and Nucleic Acids", J. Comput. Chem., 7, 230-252 (1986) [All-Atom "AMBER/OPLS" Local Geometry] L. X. Dang and B. M. Pettitt, "Simple Intramolecular Model Potentials for Water", J. Phys. Chem., 91, 3349-3354 (1987) [TIP3P and SPC Water] W. L. Jorgensen, J. D. Madura and C. J. Swenson, "Optimized Intermolecular Potential Functions for Liquid Hydrocarbons", J. Am. Chem. Soc., 106, 6638-6646 (1984) [Hydrocarbons] W. L. Jorgensen, E. R. Laird, T. B. Nguyen and J. Tirado-Rives, "Monte Carlo Simulations of Pure Liquid Substituted Benzenes with OPLS Potential Functions", J. Comput. Chem., 14, 206-215 (1993) [Substituted Benzenes] E. M. Duffy, P. J. Kowalczyk and W. L. Jorgensen, "Do Denaturants Interact with Aromatic Hydrocarbons in Water?", J. Am. Chem. Soc., 115, 9271-9275, (1993) [Benzene, Naphthalene, Urea, Guanidinium, TetraMeAmmonium] W. L. Jorgensen and C. J. Swenson, "Optimized Intermolecular Potential Functions for Amides and Peptides. Structure and Properties of Liquid Amides", J. Am. Chem. Soc., 107, 569-578 (1985) [Amides] W. L. Jorgensen, J. M. Briggs and M. L. Contreras, "Relative Partition Coefficients for Organic Solutes form Fluid Simulations", J. Phys. Chem., 94, 1683-1686 (1990) [Chloroform, Pyridine, Pyrazine, Pyrimidine] J. M. Briggs, T. B. Nguyen and W. L. Jorgensen, "Monte Carlo Simulations of Liquid Acetic Acid and Methyl Acetate with the OPLS Potential Functions", J. Phys. Chem., 95, 3315-3322 (1991) [Acetic Acid, Me Acetate] W. L. Jorgensen and J. M. Briggs, "Monte Carlo Simulations of Liquid Acetonitrile with a Three-Site Model", Molec. Phys., 63, 547-558 (1988) [Acetonitrile] H. Liu, F. Muller-Plathe and W. F. van Gunsteren, "A Force Field for Liquid Dimethyl Sulfoxide and Physical Properties of Liquid Dimethyl Sulfoxide Calculated Using Molecular Dynamics Simulation", J. Am. Chem. Soc., 117, 4363-4366 (1995) [Dimethyl Sulfoxide] J. Gao, X. Xia and T. F. George, "Importance of Bimolecular Interactions in Developing Empirical Potential Functions for Liquid Ammonia", J. Phys. Chem., 97, 9241-9246 (1993) [Ammonia] J. Aqvist, "Ion-Water Interaction Potentials Derived from Free Energy Perturbation Simulations", J. Phys. Chem., 94, 8021-8024 (1990) [Metal Ions] W. S. Ross and C. C. Hardin, "Ion-Induced Stabilization of the G-DNA Quadruplex: Free Energy Perturbation Studies", J. Am. Chem. Soc., 116, 6070-6080 (1994) [Alkali Metal Ions] J. Chandrasekhar, D. C. Spellmeyer and W. L. Jorgensen, "Energy Component Analysis for Dilute Aqueous Solutions of Li+, Na+, F-, and Cl- Ions", J. Am. Chem. Soc., 106, 903-910 (1984) [Halide Ions] ############################# ## ## ## Atom Type Definitions ## ## ## ############################# atom 1 C "C Peptide Amide" 6 12.011 3 atom 2 O "O Peptide Amide" 8 15.999 1 atom 3 N "NH Peptide Amide" 7 14.007 3 atom 4 H "H(N) Peptide Amide" 1 1.008 1 atom 5 CH2 "CH2 (alpha) Gly" 6 14.027 2 atom 6 CH "CH (alpha) Ala" 6 13.019 3 atom 7 CH3 "CH3 (beta) Ala" 6 15.035 1 atom 8 CH "CH (beta) V/L/I" 6 13.019 3 atom 9 CH2 "CH2 (generic)" 6 14.027 2 atom 10 CH3 "CH3 (delta) Ile" 6 15.035 1 atom 11 C "CH Phe/Tyr/Trp" 6 12.011 3 atom 12 N "NH2 Primary Amide" 7 14.007 3 atom 13 H "H2N Primary Amide" 1 1.008 1 atom 14 CH "CH (alpha) Pro" 6 13.019 3 atom 15 CH2 "CH2 (delta) Pro" 6 14.027 2 atom 16 CH2 "CH2COO- Asp/Glu" 6 14.027 2 atom 17 C "COO- Carboxylate" 6 12.011 3 atom 18 O "O- Carboxylate" 8 15.999 1 atom 19 CH2 "CH2 (epsilon) Lys" 6 14.027 2 atom 20 N "NH3+ Ammonium" 7 14.007 4 atom 21 H "H(N) Ammonium" 1 1.008 1 atom 22 CH2 "CH2 (beta) Ser" 6 14.027 2 atom 23 O "OH Ser/Thr" 8 15.999 2 atom 24 H "H(O) Ser/Thr/Tyr" 1 1.008 1 atom 25 CH "CHOH (beta) Thr" 6 13.019 3 atom 26 C "COH (zeta) Tyr" 6 12.011 3 atom 27 CH2 "CH2 N-terminal Gly" 6 14.027 2 atom 28 CH2 "CH2 C-terminal Gly" 6 14.027 2 atom 29 CH "CH (alpha) N-term" 6 13.019 3 atom 30 CH "CH (alpha) C-term" 6 13.019 3 atom 31 CH2 "CH2 (beta) Cys" 6 14.027 2 atom 32 S "SH Cysteine" 16 32.066 2 atom 33 H "H(S) Cysteine" 1 1.008 1 atom 34 CH2 "CH2 (gamma) Met" 6 14.027 2 atom 35 S "-S- Met" 16 32.066 2 atom 36 CH3 "CH3 (epsilon) Met" 6 15.035 1 atom 37 CH2 "CH2 (beta) Cystine" 6 14.027 2 atom 38 S "-SS- Cystine" 16 32.066 2 atom 39 CH3 "CH3 N-Methyl Amide" 6 15.035 1 atom 40 N "NH HisD/HisE/Trp" 7 14.007 3 atom 41 H "H(N) HisD/HisE/Trp" 1 1.008 1 atom 42 N "C=N-C HisD/E" 7 14.007 2 atom 43 C "CH (epsilon) HisD/E" 6 12.011 3 atom 44 C "C (gamma) HisE" 6 12.011 3 atom 45 C "CH (delta) HisE/Trp" 6 12.011 3 atom 46 N "NH HisP" 7 14.007 3 atom 47 H "H(N) HisP" 1 1.008 1 atom 48 C "CH (epsilon) HisP" 6 12.011 3 atom 49 C "CH (delta) HisP" 6 12.011 3 atom 50 C "C (gamma) Trp" 6 12.011 3 atom 51 N "N (eta) Arg" 7 14.007 3 atom 52 H "H(N) Arg" 1 1.008 1 atom 53 C "C (zeta) Arg" 6 12.011 3 atom 54 N "N (epsilon) Arg" 7 14.007 3 atom 55 H "H(N) Arg" 1 1.008 1 atom 56 CH2 "CH2 (delta) Arg" 6 14.027 2 atom 57 CH2 "CH2 (gamma) Arg" 6 14.027 2 atom 58 C "COOR Ester" 6 12.011 3 atom 59 O "=O Ester" 8 15.999 1 atom 60 CH "CH (alpha Me Ester)" 6 13.019 3 atom 61 CH2 "CH2 (Gly Me Ester)" 6 14.027 2 atom 62 O "-O- Ether/Ester" 8 15.999 2 atom 63 CH3 "CH3 Methyl Ester" 6 15.035 1 atom 64 C "C (alpha) Aib" 6 12.011 4 atom 65 CH3 "CH3 (beta) Aib" 6 15.035 1 atom 66 CH2 "CH2 (beta) F/Y/W/H" 6 14.027 2 atom 67 C "C (epsilon) Trp" 6 12.011 3 atom 68 C "C (delta) Trp" 6 12.011 3 atom 69 C "C (gamma) HisP" 6 12.011 3 atom 70 CH "CH N-terminal Pro" 6 13.019 3 atom 71 CH "CH C-terminal Pro" 6 13.019 3 atom 72 CH "HCO N-Formyl" 6 13.019 2 atom 73 C "C (gamma) HisD" 6 12.011 3 atom 74 C "CH (delta) HisD" 6 12.011 3 atom 75 H "H(C) Aromatic" 1 1.008 1 atom 76 O "OH Tyr" 8 15.999 2 atom 77 O "O Water (TIP3P)" 8 15.999 2 atom 78 H "H Water (TIP3P)" 1 1.008 1 atom 79 O "O Water (SPC)" 8 15.999 2 atom 80 H "H Water (SPC)" 1 1.008 1 atom 81 CH4 "CH4 Methane" 6 16.043 0 atom 82 CH3 "CH3 Ethane" 6 15.035 1 atom 83 CH3 "CH3 n-Butane" 6 15.035 1 atom 84 CH3 "CH3 Isobutane" 6 15.035 1 atom 85 CH3 "CH3 Neopentane" 6 15.035 1 atom 86 CH2 "CH2 n-Butane" 6 14.027 2 atom 87 CH2 "CH2 1-Butene" 6 14.027 2 atom 88 CH "CH Isobutane" 6 13.019 3 atom 89 CH "CH 2-Butene" 6 13.019 2 atom 90 C "C Neopentane" 6 12.011 4 atom 91 C "C Isobutene" 6 12.011 3 atom 92 C "C Benzene" 6 12.011 3 atom 93 C "C Naphthal Fusion" 6 12.011 3 atom 94 H "H Aromatic" 1 1.008 1 atom 95 O "OH Phenol Hydroxyl" 8 15.999 2 atom 96 H "H Phenol Hydroxyl" 1 1.008 1 atom 97 C "C(OH) Phenol" 6 12.011 3 atom 98 O "O Anisole" 8 15.999 2 atom 99 CH3 "CH3 Anisole" 6 15.035 1 atom 100 C "C(OR) Anisole" 6 12.011 3 atom 101 N "NH2 Aniline" 7 14.007 3 atom 102 H "H Aniline" 1 1.008 1 atom 103 C "C(NH2) Aniline" 6 12.011 3 atom 104 O "OH Alcohol Hydroxyl" 8 15.999 2 atom 105 H "H Alcohol Hydroxyl" 1 1.008 1 atom 106 CH3 "CH3 Methanol" 6 15.035 1 atom 107 CH2 "CH2 Ethanol" 6 14.027 2 atom 108 CH "CH Isopropanol" 6 13.019 3 atom 109 C "C t-Butanol" 6 12.011 4 atom 110 N "NH2 Primary Amine" 7 14.007 3 atom 111 H "H Primary Amine" 1 1.008 1 atom 112 CH3 "CH3 Methyl Amine" 6 15.035 1 atom 113 CH2 "CH2 Ethyl Amine" 6 14.027 2 atom 114 CH "CH Isopropyl Amine" 6 13.019 3 atom 115 C "C t-Butyl Amine" 6 12.011 4 atom 116 S "SH Alkyl Sulfide" 16 32.066 2 atom 117 H "H Sulfide" 1 1.008 1 atom 118 CH3 "CH3 Methyl Sulfide" 6 15.035 1 atom 119 CH2 "CH2 Ethyl Sulfide" 6 14.027 2 atom 120 CH "CH i-Pr Sulfide" 6 13.019 3 atom 121 C "C t-Butyl Sulfide" 6 12.011 4 atom 122 O "O Ether" 8 15.999 2 atom 123 CH3 "CH3 Dimethyl Ether" 6 15.035 1 atom 124 CH2 "CH2 Ethyl Ether" 6 14.027 2 atom 125 CH "CH Isopropyl Ether" 6 13.019 3 atom 126 C "C t-Butyl Ether" 6 12.011 4 atom 127 C "C Ketone Carbonyl" 6 12.011 3 atom 128 O "O Ketone Carbonyl" 8 15.999 1 atom 129 CH3 "CH3 Acetone" 6 15.035 1 atom 130 CH2 "CH2 Diethyl Ketone" 6 14.027 2 atom 131 CH "CH Isopropyl Ketone" 6 13.019 3 atom 132 C "C t-Butyl Ketone" 6 12.011 4 atom 133 C "C Carboxylic Acid" 6 12.011 3 atom 134 O "=O Carboxylic Acid" 8 15.999 1 atom 135 O "-O- Carboxylic Acid" 8 15.999 1 atom 136 H "H Carboxylic Acid" 1 1.008 1 atom 137 CH3 "CH3 Acetic Acid" 6 15.035 1 atom 138 CH2 "CH2 Propionic Acid" 6 14.027 2 atom 139 CH "CH Isobutyric Acid" 6 13.019 3 atom 140 C "C Pivalic Acid" 6 12.011 4 atom 141 C "C Methyl Acetate" 6 12.011 3 atom 142 O "=O Methyl Acetate" 8 15.999 1 atom 143 O "-O- Methyl Acetate" 8 15.999 1 atom 144 CH3 "CH3 (-C) Me Acetate" 6 15.035 1 atom 145 CH3 "CH3 (-O) Me Acetate" 6 15.035 1 atom 146 N "NH2 Primary Amide" 7 14.007 3 atom 147 N "NHR Secondary Amide" 7 14.007 3 atom 148 N "NR2 Tertiary Amide" 7 14.007 3 atom 149 H "H Primary Amide" 1 1.008 1 atom 150 H "H Secondary Amide" 1 1.008 1 atom 151 O "O Amide Carbonyl" 8 15.999 1 atom 152 C "C Amide Carbonyl" 6 12.011 3 atom 153 CH "CH Formamide" 6 13.019 2 atom 154 CH3 "CH3 Acetamide" 6 15.035 1 atom 155 CH3 "CH3 N-Methyl Amide" 6 15.035 1 atom 156 CH3 "CH3 N,N-DiMe Amide" 6 15.035 1 atom 157 N "N Nitrile" 7 14.007 1 atom 158 C "C Nitrile" 6 12.011 2 atom 159 CH3 "CH3 Acetonitrile" 6 15.035 1 atom 160 CH2 "CH2 Ethyl Nitrile" 6 14.027 2 atom 161 CH "CH i-Pr Nitrile" 6 13.019 3 atom 162 C "C t-Butyl Nitrile" 6 12.011 4 atom 163 C "C Urea" 6 12.011 3 atom 164 O "O Urea" 8 15.999 1 atom 165 N "NH2 Urea" 7 14.007 3 atom 166 H "H Urea" 1 1.008 1 atom 167 C "C+ Guanidinium" 6 12.011 3 atom 168 N "NH2 Guanidinium" 7 14.007 3 atom 169 H "H Guanidinium" 1 1.008 1 atom 170 N "N+ TetraMeAmmonium" 7 14.007 4 atom 171 CH3 "CH3 TetraMeAmmonium" 6 15.035 1 atom 172 Cl "Cl Dichloromethane" 17 35.453 1 atom 173 CH2 "CH2 Dichloromethane" 6 14.027 2 atom 174 Cl "Cl Chloroform" 17 35.453 1 atom 175 CH "CH Chloroform" 6 13.019 3 atom 176 Cl "Cl Carbon Tet" 17 35.453 1 atom 177 C "C Carbon Tet" 6 12.011 4 atom 178 N "N Pyridine" 7 14.007 2 atom 179 CH "CH (C2) Pyridine" 6 13.019 2 atom 180 CH "CH (C3) Pyridine" 6 13.019 2 atom 181 CH "CH (C4) Pyridine" 6 13.019 2 atom 182 N "N Pyrizine" 7 14.007 2 atom 183 CH "CH Pyrizine" 6 13.019 2 atom 184 N "N Pyrimidine" 7 14.007 2 atom 185 CH "CH (C2) Pyrimidine" 6 13.019 2 atom 186 CH "CH (C4) Pyrimidine" 6 13.019 2 atom 187 CH "CH (C5) Pyrimidine" 6 13.019 2 atom 188 S "S DiMeSulfoxide" 16 32.066 3 atom 189 O "O DiMeSulfoxide" 8 15.999 1 atom 190 CH3 "CH3 DiMeSulfoxide" 6 15.035 1 atom 191 S "S Hydrogen Sulfide" 16 32.066 2 atom 192 H "H Hydrogen Sulfide" 1 1.008 1 atom 193 N "N Ammonia" 7 14.007 3 atom 194 H "H Ammonia" 1 1.008 1 atom 195 O- "O- Hydroxide Ion" 8 15.999 1 atom 196 H "H Hydroxide Ion" 1 1.008 1 atom 197 Li+ "Li+ Lithium Ion" 3 6.941 0 atom 198 Na+ "Na+ Sodium Ion" 11 22.990 0 atom 199 K+ "K+ Potassium Ion" 19 39.098 0 atom 200 Rb+ "Rb+ Rubidium Ion" 37 85.468 0 atom 201 Cs+ "Cs+ Cesium Ion" 55 132.905 0 atom 202 Mg+ "Mg+2 Magnesium Ion" 12 24.305 0 atom 203 Ca+ "Ca+2 Calcium Ion" 20 40.078 0 atom 204 Sr+ "Sr+2 Strontium Ion" 38 87.620 0 atom 205 Ba+ "Ba+2 Barium Ion" 56 137.327 0 atom 206 F- "F- Fluoride Ion" 9 18.998 0 atom 207 Cl- "Cl- Chloride Ion" 17 35.453 0 atom 208 Br- "Br- Bromide Ion" 35 79.904 0 atom 209 He "Helium Atom" 2 4.003 0 atom 210 Ne "Neon Atom" 10 20.179 0 atom 211 Ar "Argon Atom" 18 39.948 0 atom 212 Kr "Krypton Atom" 36 83.800 0 atom 213 Xe "Xenon Atom" 54 131.300 0 ################################ ## ## ## Van der Waals Parameters ## ## ## ################################ vdw 1 3.7500 0.1050 vdw 2 2.9600 0.2100 vdw 3 3.2500 0.1700 vdw 4 0.0000 0.0000 vdw 5 3.8000 0.1180 vdw 6 3.8000 0.0800 vdw 7 3.9100 0.1600 vdw 8 3.8500 0.0800 vdw 9 3.9050 0.1180 vdw 10 3.9050 0.1750 vdw 11 3.5500 0.0700 vdw 12 3.2500 0.1700 vdw 13 0.0000 0.0000 vdw 14 3.8000 0.0800 vdw 15 3.8000 0.1180 vdw 16 3.9050 0.1180 vdw 17 3.7500 0.1050 vdw 18 2.9600 0.2100 vdw 19 3.9050 0.1180 vdw 20 3.2500 0.1700 vdw 21 0.0000 0.0000 vdw 22 3.9050 0.1180 vdw 23 3.0700 0.1700 vdw 24 0.0000 0.0000 vdw 25 3.8500 0.0800 vdw 26 3.5500 0.0700 vdw 27 3.8000 0.1180 vdw 28 3.8000 0.1180 vdw 29 3.8000 0.0800 vdw 30 3.8000 0.0800 vdw 31 3.9050 0.1180 vdw 32 3.5500 0.2500 vdw 33 0.0000 0.0000 vdw 34 3.8000 0.1180 vdw 35 3.5500 0.2500 vdw 36 3.8000 0.1700 vdw 37 3.8000 0.1180 vdw 38 3.5500 0.2500 vdw 39 3.8000 0.1700 vdw 40 3.2500 0.1700 vdw 41 0.0000 0.0000 vdw 42 3.2500 0.1700 vdw 43 3.5500 0.0700 vdw 44 3.5500 0.0700 vdw 45 3.5500 0.0700 vdw 46 3.2500 0.1700 vdw 47 0.0000 0.0000 vdw 48 3.5500 0.0700 vdw 49 3.5500 0.0700 vdw 50 3.5500 0.0700 vdw 51 3.2500 0.1700 vdw 52 0.0000 0.0000 vdw 53 2.2500 0.0500 vdw 54 3.2500 0.1700 vdw 55 0.0000 0.0000 vdw 56 3.9050 0.1180 vdw 57 3.9050 0.1180 vdw 58 3.7500 0.1050 vdw 59 2.9600 0.2100 vdw 60 3.8000 0.0800 vdw 61 3.8000 0.1180 vdw 62 3.0000 0.1700 vdw 63 3.8000 0.1700 vdw 64 3.8000 0.0500 vdw 65 3.9600 0.1450 vdw 66 3.9050 0.1180 vdw 67 3.5500 0.0700 vdw 68 3.5500 0.0700 vdw 69 3.5500 0.0700 vdw 70 3.8000 0.0800 vdw 71 3.8000 0.0800 vdw 72 3.8000 0.1150 vdw 73 3.5500 0.0700 vdw 74 3.5500 0.0700 vdw 75 2.4200 0.0300 vdw 76 3.0700 0.1700 vdw 77 3.150656111 0.152072595 vdw 78 0.0000 0.0000 vdw 79 3.165555296 0.155406042 vdw 80 0.0000 0.0000 vdw 81 3.7300 0.2940 vdw 82 3.7750 0.2070 vdw 83 3.9050 0.1750 vdw 84 3.9100 0.1600 vdw 85 3.9600 0.1450 vdw 86 3.9050 0.1180 vdw 87 3.8500 0.1400 vdw 88 3.8500 0.0800 vdw 89 3.8000 0.1150 vdw 90 3.8000 0.0500 vdw 91 3.7500 0.1050 vdw 92 3.5500 0.0700 vdw 93 3.5500 0.0700 vdw 94 2.4200 0.0300 vdw 95 3.0700 0.1700 vdw 96 0.0000 0.0000 vdw 97 3.5500 0.0700 vdw 98 3.0000 0.1700 vdw 99 3.8000 0.1700 vdw 100 3.5500 0.0700 vdw 101 3.2500 0.1700 vdw 102 0.0000 0.0000 vdw 103 3.5500 0.0700 vdw 104 3.0700 0.1700 vdw 105 0.0000 0.0000 vdw 106 3.7750 0.2070 vdw 107 3.9050 0.1180 vdw 108 3.8500 0.0800 vdw 109 3.8000 0.0500 vdw 110 3.2500 0.1700 vdw 111 0.0000 0.0000 vdw 112 3.7750 0.2070 vdw 113 3.9050 0.1180 vdw 114 3.8500 0.0800 vdw 115 3.8000 0.0500 vdw 116 3.5500 0.2500 vdw 117 0.0000 0.0000 vdw 118 3.7750 0.2070 vdw 119 3.9050 0.1180 vdw 120 3.8500 0.0800 vdw 121 3.8000 0.0500 vdw 122 3.0000 0.1700 vdw 123 3.7750 0.2070 vdw 124 3.9050 0.1180 vdw 125 3.8500 0.0800 vdw 126 3.8000 0.0500 vdw 127 3.7500 0.1050 vdw 128 2.9600 0.2100 vdw 129 3.9100 0.1600 vdw 130 3.9050 0.1180 vdw 131 3.8500 0.0800 vdw 132 3.8000 0.0500 vdw 133 3.7500 0.1050 vdw 134 2.9600 0.2100 vdw 135 3.0000 0.1700 vdw 136 0.0000 0.0000 vdw 137 3.9100 0.1600 vdw 138 3.9050 0.1180 vdw 139 3.8500 0.0800 vdw 140 3.8000 0.0500 vdw 141 3.7500 0.1050 vdw 142 2.9600 0.2100 vdw 143 3.0000 0.1700 vdw 144 3.9100 0.1600 vdw 145 3.8000 0.1700 vdw 146 3.2500 0.1700 vdw 147 3.2500 0.1700 vdw 148 3.2500 0.1700 vdw 149 0.0000 0.0000 vdw 150 0.0000 0.0000 vdw 151 2.9600 0.2100 vdw 152 3.7500 0.1050 vdw 153 3.8000 0.1150 vdw 154 3.9100 0.1600 vdw 155 3.8000 0.1700 vdw 156 3.8000 0.1700 vdw 157 3.2000 0.1700 vdw 158 3.6500 0.1500 vdw 159 3.7750 0.2070 vdw 160 3.9050 0.1180 vdw 161 3.8500 0.0800 vdw 162 3.8000 0.0500 vdw 163 3.7500 0.1050 vdw 164 2.9600 0.2100 vdw 165 3.2500 0.1700 vdw 166 0.0000 0.0000 vdw 167 2.2500 0.0500 vdw 168 3.2500 0.1700 vdw 169 0.0000 0.0000 vdw 170 3.2500 0.1700 vdw 171 3.9600 0.1450 vdw 172 3.4000 0.3000 vdw 173 3.8000 0.1180 vdw 174 3.4700 0.3000 vdw 175 3.8000 0.0800 vdw 176 3.4700 0.2660 vdw 177 3.8000 0.0500 vdw 178 3.2500 0.1700 vdw 179 3.7500 0.1100 vdw 180 3.7500 0.1100 vdw 181 3.7500 0.1100 vdw 182 3.2500 0.1700 vdw 183 3.7500 0.1100 vdw 184 3.2500 0.1700 vdw 185 3.7500 0.1100 vdw 186 3.7500 0.1100 vdw 187 3.7500 0.1100 vdw 188 3.5600 0.3100 vdw 189 2.6300 0.4100 vdw 190 3.6600 0.2250 vdw 191 3.7000 0.2500 vdw 192 0.0000 0.0000 vdw 193 3.3600 0.2100 vdw 194 0.0000 0.0000 vdw 195 3.2000 0.2500 vdw 196 0.0000 0.0000 vdw 197 2.126452 0.018279 vdw 198 3.330445 0.002772 vdw 199 4.934628 0.000328 vdw 200 5.621773 0.000171 vdw 201 6.715999 0.000081 vdw 202 1.644471 0.875044 vdw 203 2.412031 0.449657 vdw 204 3.102688 0.118226 vdw 205 3.816610 0.047096 vdw 206 2.73295 0.7200 vdw 207 4.41724 0.1180 vdw 208 4.62376 0.0900 vdw 209 2.5560 0.0200 vdw 210 2.7800 0.0690 vdw 211 3.4010 0.2340 vdw 212 2.5560 0.3170 vdw 213 2.5560 0.4330 ################################## ## ## ## Bond Stretching Parameters ## ## ## ################################## bond 1 2 570.00 1.2290 bond 1 3 490.00 1.3350 bond 1 5 317.00 1.5220 bond 1 6 317.00 1.5220 bond 1 7 317.00 1.5220 bond 1 9 317.00 1.5220 bond 1 12 490.00 1.3350 bond 1 14 317.00 1.5220 bond 1 27 317.00 1.5220 bond 1 29 317.00 1.5220 bond 1 64 317.00 1.5220 bond 1 70 317.00 1.5220 bond 2 72 570.00 1.2290 bond 3 4 434.00 1.0100 bond 3 5 337.00 1.4490 bond 3 6 337.00 1.4490 bond 3 14 337.00 1.4490 bond 3 15 337.00 1.4490 bond 3 28 317.00 1.5220 bond 3 30 337.00 1.4490 bond 3 39 337.00 1.4490 bond 3 64 337.00 1.4490 bond 3 71 337.00 1.4490 bond 3 72 490.00 1.3350 bond 5 5 260.00 1.5260 bond 5 10 260.00 1.5260 bond 6 7 260.00 1.5260 bond 6 8 260.00 1.5260 bond 6 9 260.00 1.5260 bond 6 16 260.00 1.5260 bond 6 17 317.00 1.5260 bond 6 20 367.00 1.4710 bond 6 22 260.00 1.5260 bond 6 25 260.00 1.5260 bond 6 31 260.00 1.5260 bond 6 37 260.00 1.5260 bond 6 66 260.00 1.5260 bond 7 7 260.00 1.5260 bond 7 8 260.00 1.5260 bond 7 9 260.00 1.5260 bond 7 25 260.00 1.5260 bond 7 29 260.00 1.5260 bond 7 30 260.00 1.5260 bond 7 61 260.00 1.5260 bond 8 9 260.00 1.5260 bond 8 29 260.00 1.5260 bond 8 30 260.00 1.5260 bond 9 9 260.00 1.5260 bond 9 10 260.00 1.5260 bond 9 14 260.00 1.5260 bond 9 15 260.00 1.5260 bond 9 16 260.00 1.5260 bond 9 19 260.00 1.5260 bond 9 14 260.00 1.5260 bond 9 29 260.00 1.5260 bond 9 30 260.00 1.5260 bond 9 39 260.00 1.5260 bond 9 34 260.00 1.5260 bond 9 57 260.00 1.5260 bond 9 70 260.00 1.5260 bond 9 71 260.00 1.5260 bond 10 61 260.00 1.5260 bond 11 11 469.00 1.4000 bond 11 26 469.00 1.4000 bond 11 66 317.00 1.5100 bond 11 67 469.00 1.4000 bond 11 68 469.00 1.4000 bond 11 75 367.00 1.0800 bond 12 13 434.00 1.0100 bond 15 20 367.00 1.4710 bond 16 17 317.00 1.5220 bond 16 29 260.00 1.5260 bond 16 30 260.00 1.5260 bond 17 18 656.00 1.2500 bond 17 28 317.00 1.5220 bond 17 30 317.00 1.5220 bond 17 71 317.00 1.5220 bond 19 20 367.00 1.4710 bond 20 21 434.00 1.0100 bond 20 27 367.00 1.4710 bond 20 29 367.00 1.4710 bond 20 70 367.00 1.4710 bond 22 23 386.00 1.4250 bond 22 29 260.00 1.5260 bond 22 30 260.00 1.5260 bond 23 24 553.00 0.9450 bond 23 25 386.00 1.4250 bond 24 76 553.00 0.9450 bond 25 29 260.00 1.5260 bond 25 30 260.00 1.5260 bond 26 76 450.00 1.3640 bond 29 31 260.00 1.5260 bond 29 37 260.00 1.5260 bond 29 66 260.00 1.5260 bond 30 31 260.00 1.5260 bond 30 37 260.00 1.5260 bond 30 66 260.00 1.5260 bond 31 32 222.00 1.8100 bond 32 33 274.00 1.3360 bond 34 35 222.00 1.8100 bond 35 36 222.00 1.8100 bond 37 38 222.00 1.8100 bond 38 38 166.00 2.0380 bond 40 41 434.00 1.0100 bond 40 43 477.00 1.3430 bond 40 45 427.00 1.3810 bond 40 67 428.00 1.3800 bond 40 73 422.00 1.3850 bond 42 43 488.00 1.3350 bond 42 44 410.00 1.3940 bond 42 74 410.00 1.3940 bond 43 75 367.00 1.0800 bond 44 45 518.00 1.3710 bond 44 66 317.00 1.5040 bond 45 50 546.00 1.3520 bond 45 75 367.00 1.0800 bond 46 47 434.00 1.0100 bond 46 48 477.00 1.3430 bond 46 49 427.00 1.3810 bond 46 69 422.00 1.3850 bond 48 75 367.00 1.0800 bond 49 69 518.00 1.3710 bond 49 75 367.00 1.0800 bond 50 66 317.00 1.4950 bond 50 68 388.00 1.4590 bond 51 52 434.00 1.0100 bond 51 53 481.00 1.3400 bond 53 54 481.00 1.3400 bond 54 55 434.00 1.0100 bond 54 56 337.00 1.4630 bond 56 57 260.00 1.5260 bond 61 62 320.00 1.4250 bond 62 63 320.00 1.4250 bond 64 65 260.00 1.5260 bond 66 69 317.00 1.5040 bond 66 73 317.00 1.5040 bond 67 68 447.00 1.4190 bond 73 74 512.00 1.3750 bond 74 75 367.00 1.0800 bond 77 78 529.60 0.9572 bond 79 80 527.20 1.0000 bond 82 82 260.00 1.5260 bond 83 86 260.00 1.5260 bond 83 107 260.00 1.5260 bond 86 86 260.00 1.5260 bond 86 88 260.00 1.5260 bond 92 92 469.00 1.4000 bond 104 105 553.00 0.9450 bond 104 106 386.00 1.4250 bond 104 107 386.00 1.4250 ################################ ## ## ## Angle Bending Parameters ## ## ## ################################ angle 2 1 3 80.00 122.90 angle 2 1 5 80.00 120.40 angle 2 1 6 80.00 120.40 angle 2 1 7 80.00 120.40 angle 2 1 9 80.00 120.40 angle 2 1 12 80.00 122.90 angle 2 1 14 80.00 120.40 angle 2 1 27 80.00 120.40 angle 2 1 29 80.00 120.40 angle 2 1 64 80.00 120.40 angle 2 1 70 80.00 120.40 angle 3 1 5 70.00 116.60 angle 3 1 6 70.00 116.60 angle 3 1 7 70.00 116.60 angle 3 1 14 70.00 116.60 angle 3 1 27 70.00 116.60 angle 3 1 29 70.00 116.60 angle 3 1 64 70.00 116.60 angle 3 1 70 70.00 116.60 angle 5 1 12 70.00 116.60 angle 6 1 12 70.00 116.60 angle 9 1 12 70.00 116.60 angle 12 1 14 70.00 116.60 angle 1 3 4 35.00 119.80 angle 1 3 5 50.00 121.90 angle 1 3 6 50.00 121.90 angle 1 3 14 50.00 121.90 angle 1 3 15 50.00 121.90 angle 1 3 28 50.00 121.90 angle 1 3 30 50.00 121.90 angle 1 3 39 50.00 121.90 angle 1 3 64 50.00 121.90 angle 1 3 71 50.00 121.90 angle 4 3 5 38.00 118.40 angle 4 3 6 38.00 118.40 angle 4 3 28 38.00 118.40 angle 4 3 30 38.00 118.40 angle 4 3 39 38.00 118.40 angle 4 3 64 38.00 118.40 angle 4 3 72 35.00 119.80 angle 5 3 72 50.00 121.90 angle 6 3 72 50.00 121.90 angle 14 3 15 50.00 118.00 angle 14 3 72 50.00 121.90 angle 15 3 71 50.00 118.00 angle 15 3 72 50.00 121.90 angle 1 5 3 80.00 110.30 angle 1 6 3 63.00 110.10 angle 1 6 7 63.00 111.10 angle 1 6 8 63.00 111.10 angle 1 6 9 63.00 111.10 angle 1 6 16 63.00 111.10 angle 1 6 20 80.00 112.00 angle 1 6 22 63.00 111.10 angle 1 6 25 63.00 111.10 angle 1 6 31 63.00 111.10 angle 1 6 37 63.00 111.10 angle 1 6 66 63.00 111.10 angle 3 6 7 80.00 109.50 angle 3 6 8 80.00 109.70 angle 3 6 9 80.00 109.70 angle 3 6 16 80.00 109.70 angle 3 6 17 63.00 110.10 angle 3 6 22 80.00 109.70 angle 3 6 25 80.00 109.70 angle 3 6 31 80.00 109.70 angle 3 6 37 80.00 109.70 angle 3 6 66 80.00 109.70 angle 9 6 17 63.00 111.10 angle 20 6 25 80.00 111.20 angle 6 8 7 63.00 111.50 angle 6 8 9 63.00 111.50 angle 7 8 7 63.00 111.50 angle 7 8 9 63.00 111.50 angle 7 8 29 63.00 111.50 angle 7 8 30 63.00 111.50 angle 9 8 29 63.00 111.50 angle 9 8 30 63.00 111.50 angle 1 9 6 63.00 112.40 angle 1 9 9 63.00 112.40 angle 1 9 29 63.00 112.40 angle 1 9 30 63.00 112.40 angle 6 9 8 63.00 112.40 angle 6 9 9 63.00 112.40 angle 6 9 16 63.00 112.40 angle 6 9 34 63.00 112.40 angle 6 9 57 63.00 112.40 angle 7 9 7 63.00 112.40 angle 7 9 9 63.00 112.40 angle 8 9 10 63.00 112.40 angle 8 9 29 63.00 112.40 angle 8 9 30 63.00 112.40 angle 9 9 9 63.00 112.40 angle 9 9 10 63.00 112.40 angle 9 9 14 63.00 112.40 angle 9 9 15 63.00 112.40 angle 9 9 19 63.00 112.40 angle 9 9 29 63.00 112.40 angle 9 9 30 63.00 112.40 angle 9 9 39 63.00 112.40 angle 9 9 70 63.00 112.40 angle 9 9 71 63.00 112.40 angle 16 9 29 63.00 112.40 angle 16 9 30 63.00 112.40 angle 29 9 34 63.00 112.40 angle 29 9 57 63.00 112.40 angle 30 9 34 63.00 112.40 angle 30 9 57 63.00 112.40 angle 11 11 11 85.00 120.00 angle 11 11 26 85.00 120.00 angle 11 11 66 70.00 120.00 angle 11 11 67 85.00 120.00 angle 11 11 68 85.00 120.00 angle 11 11 75 35.00 120.00 angle 26 11 75 35.00 120.00 angle 67 11 75 35.00 120.00 angle 68 11 75 35.00 120.00 angle 1 12 13 35.00 119.80 angle 13 12 13 35.00 120.00 angle 1 14 3 63.00 110.10 angle 1 14 9 63.00 111.10 angle 3 14 9 80.00 109.70 angle 3 15 9 80.00 111.20 angle 9 15 20 80.00 111.20 angle 6 16 17 63.00 112.40 angle 9 16 17 63.00 112.40 angle 17 16 29 63.00 112.40 angle 17 16 30 63.00 112.40 angle 6 17 18 70.00 117.00 angle 16 17 18 70.00 117.00 angle 18 17 18 80.00 126.00 angle 18 17 28 70.00 117.00 angle 18 17 30 65.00 117.00 angle 18 17 71 65.00 117.00 angle 9 19 20 80.00 111.20 angle 6 20 21 35.00 109.50 angle 15 20 21 35.00 109.50 angle 15 20 70 50.00 118.00 angle 19 20 21 35.00 109.50 angle 21 20 21 35.00 109.50 angle 21 20 27 35.00 109.50 angle 21 20 29 35.00 109.50 angle 21 20 70 35.00 109.50 angle 6 22 23 80.00 109.50 angle 23 22 29 80.00 109.50 angle 23 22 30 80.00 109.50 angle 22 23 24 55.00 108.50 angle 24 23 25 55.00 108.50 angle 6 25 7 63.00 111.50 angle 6 25 23 80.00 109.50 angle 7 25 23 80.00 109.50 angle 7 25 29 63.00 111.50 angle 7 25 30 63.00 111.50 angle 23 25 29 80.00 109.50 angle 23 25 30 80.00 109.50 angle 11 26 11 85.00 120.00 angle 11 26 76 70.00 120.00 angle 1 27 20 80.00 111.20 angle 3 28 17 80.00 110.30 angle 1 29 7 63.00 110.10 angle 1 29 8 63.00 111.10 angle 1 29 9 63.00 111.10 angle 1 29 16 63.00 111.10 angle 1 29 20 63.00 110.10 angle 1 29 22 80.00 111.20 angle 1 29 25 63.00 111.10 angle 1 29 31 63.00 111.10 angle 1 29 37 63.00 111.10 angle 1 29 66 63.00 111.10 angle 7 29 20 80.00 111.20 angle 8 29 20 80.00 111.20 angle 9 29 20 80.00 111.20 angle 16 29 20 80.00 111.20 angle 20 29 22 80.00 111.20 angle 20 29 25 80.00 111.20 angle 20 29 31 80.00 111.20 angle 20 29 37 80.00 111.20 angle 20 29 66 80.00 111.20 angle 3 30 7 80.00 109.50 angle 3 30 8 80.00 109.70 angle 3 30 9 80.00 109.70 angle 3 30 16 80.00 109.70 angle 3 30 17 63.00 110.10 angle 3 30 22 80.00 109.70 angle 3 30 25 80.00 109.70 angle 3 30 31 80.00 109.70 angle 3 30 37 80.00 109.70 angle 3 30 66 80.00 109.70 angle 7 30 17 63.00 111.10 angle 8 30 17 63.00 111.10 angle 9 30 17 63.00 111.10 angle 16 30 17 63.00 111.10 angle 17 30 22 63.00 111.10 angle 17 30 25 63.00 111.10 angle 17 30 31 63.00 111.10 angle 17 30 37 63.00 111.10 angle 17 30 66 63.00 111.10 angle 6 31 32 50.00 108.60 angle 29 31 32 50.00 108.60 angle 30 31 32 50.00 108.60 angle 31 32 33 44.00 96.00 angle 9 34 35 50.00 114.70 angle 34 35 36 62.00 98.90 angle 6 37 38 50.00 114.70 angle 29 37 38 50.00 114.70 angle 30 37 38 50.00 114.70 angle 37 38 38 68.00 103.70 angle 41 40 43 35.00 126.35 angle 41 40 45 35.00 126.35 angle 41 40 67 35.00 124.20 angle 41 40 73 35.00 126.35 angle 43 40 45 70.00 107.30 angle 43 40 73 70.00 107.30 angle 45 40 67 70.00 111.60 angle 43 42 44 70.00 105.30 angle 43 42 74 70.00 105.30 angle 40 43 42 70.00 111.60 angle 40 43 75 35.00 120.00 angle 42 43 75 35.00 120.00 angle 42 44 45 70.00 109.90 angle 42 44 66 70.00 121.05 angle 45 44 66 70.00 129.05 angle 40 45 44 70.00 105.90 angle 40 45 50 70.00 108.70 angle 40 45 75 35.00 120.00 angle 44 45 75 35.00 120.00 angle 50 45 75 35.00 120.00 angle 47 46 48 35.00 126.35 angle 47 46 49 35.00 126.35 angle 47 46 69 35.00 126.35 angle 48 46 49 70.00 107.30 angle 48 46 69 70.00 107.30 angle 46 48 46 70.00 110.75 angle 46 48 75 35.00 120.00 angle 46 49 69 70.00 105.90 angle 46 49 75 35.00 120.00 angle 69 49 75 35.00 120.00 angle 45 50 66 70.00 125.00 angle 45 50 68 85.00 106.40 angle 66 50 68 70.00 128.60 angle 52 51 52 35.00 120.00 angle 52 51 53 35.00 120.00 angle 51 53 51 70.00 120.00 angle 51 53 54 70.00 120.00 angle 53 54 55 35.00 120.00 angle 53 54 56 50.00 123.20 angle 55 54 56 35.00 118.40 angle 54 56 57 80.00 111.20 angle 9 57 56 63.00 112.40 angle 10 61 62 80.00 109.50 angle 61 62 63 100.00 111.80 angle 1 64 3 63.00 110.10 angle 1 64 65 63.00 111.10 angle 3 64 7 80.00 109.50 angle 3 64 65 80.00 109.50 angle 7 64 7 63.00 111.50 angle 65 64 65 63.00 111.50 angle 6 66 11 63.00 114.00 angle 6 66 44 63.00 113.10 angle 6 66 50 63.00 115.60 angle 6 66 69 63.00 113.10 angle 6 66 73 63.00 113.10 angle 11 66 29 63.00 114.00 angle 11 66 30 63.00 114.00 angle 29 66 44 63.00 113.10 angle 29 66 50 63.00 115.60 angle 29 66 69 63.00 113.10 angle 29 66 73 63.00 113.10 angle 30 66 44 63.00 113.10 angle 30 66 50 63.00 115.60 angle 30 66 69 63.00 113.10 angle 30 66 73 63.00 113.10 angle 11 67 40 70.00 132.80 angle 11 67 68 85.00 122.70 angle 40 67 68 70.00 104.40 angle 11 68 50 85.00 134.90 angle 11 68 67 85.00 116.20 angle 50 68 67 85.00 108.80 angle 46 69 49 70.00 108.75 angle 46 69 66 70.00 122.20 angle 49 69 66 70.00 129.05 angle 1 70 9 63.00 111.10 angle 1 70 20 63.00 110.10 angle 9 70 20 80.00 111.20 angle 3 71 9 80.00 109.70 angle 3 71 17 63.00 110.10 angle 9 71 17 63.00 111.10 angle 2 72 3 80.00 122.90 angle 40 73 66 70.00 122.20 angle 40 73 74 70.00 105.90 angle 66 73 74 70.00 131.90 angle 42 74 73 70.00 109.90 angle 42 74 75 35.00 120.00 angle 73 74 75 35.00 120.00 angle 24 76 26 35.00 113.00 angle 78 77 78 34.05 104.52 angle 80 79 80 37.95 109.47 angle 83 86 83 63.00 112.40 angle 83 86 86 63.00 112.40 angle 86 86 86 63.00 112.40 angle 88 86 88 63.00 112.40 angle 86 88 86 63.00 112.40 angle 92 92 92 85.00 120.00 angle 105 104 106 55.00 108.50 angle 105 104 107 55.00 108.50 angle 83 107 104 80.00 109.50 ############################### ## ## ## Urey-Bradley Parameters ## ## ## ############################### ureybrad 78 77 78 38.25 1.5139 ureybrad 80 79 80 39.90 1.6330 ##################################### ## ## ## Improper Torsional Parameters ## ## ## ##################################### imptors 5 3 1 2 10.500 180.0 2 imptors 6 3 1 2 10.500 180.0 2 imptors 7 3 1 2 10.500 180.0 2 imptors 14 3 1 2 10.500 180.0 2 imptors 27 3 1 2 10.500 180.0 2 imptors 29 3 1 2 10.500 180.0 2 imptors 64 3 1 2 10.500 180.0 2 imptors 70 3 1 2 10.500 180.0 2 imptors 9 12 1 2 10.500 180.0 2 imptors 1 5 3 4 1.000 180.0 2 imptors 1 6 3 4 1.000 180.0 2 imptors 1 14 3 4 1.000 180.0 2 imptors 1 28 3 4 1.000 180.0 2 imptors 1 30 3 4 1.000 180.0 2 imptors 1 39 3 4 1.000 180.0 2 imptors 1 64 3 4 1.000 180.0 2 imptors 1 14 3 15 1.000 180.0 2 imptors 72 5 3 4 1.000 180.0 2 imptors 72 6 3 4 1.000 180.0 2 imptors 72 14 3 15 1.000 180.0 2 imptors 1 3 6 7 14.000 180.0 3 imptors 1 3 6 8 14.000 180.0 3 imptors 1 3 6 9 14.000 180.0 3 imptors 1 3 6 16 14.000 180.0 3 imptors 1 3 6 22 14.000 180.0 3 imptors 1 3 6 25 14.000 180.0 3 imptors 1 3 6 31 14.000 180.0 3 imptors 1 3 6 37 14.000 180.0 3 imptors 1 3 6 66 14.000 180.0 3 imptors 7 6 8 7 14.000 180.0 3 imptors 9 6 8 7 14.000 180.0 3 imptors 7 9 8 7 14.000 180.0 3 imptors 7 29 8 7 14.000 180.0 3 imptors 9 29 8 7 14.000 180.0 3 imptors 7 30 8 7 14.000 180.0 3 imptors 9 30 8 7 14.000 180.0 3 imptors 11 11 11 75 2.000 180.0 2 imptors 11 26 11 75 2.000 180.0 2 imptors 11 67 11 75 2.000 180.0 2 imptors 11 68 11 75 2.000 180.0 2 imptors 1 13 12 13 1.000 180.0 2 imptors 1 3 14 9 14.000 180.0 3 imptors 16 18 17 18 10.500 180.0 2 imptors 28 18 17 18 10.500 180.0 2 imptors 30 18 17 18 10.500 180.0 2 imptors 71 18 17 18 10.500 180.0 2 imptors 23 6 25 7 14.000 180.0 3 imptors 23 29 25 7 14.000 180.0 3 imptors 23 30 25 7 14.000 180.0 3 imptors 1 20 29 7 14.000 180.0 3 imptors 1 20 29 8 14.000 180.0 3 imptors 1 20 29 9 14.000 180.0 3 imptors 1 20 29 16 14.000 180.0 3 imptors 1 20 29 22 14.000 180.0 3 imptors 1 20 29 25 14.000 180.0 3 imptors 1 20 29 31 14.000 180.0 3 imptors 1 20 29 37 14.000 180.0 3 imptors 1 20 29 66 14.000 180.0 3 imptors 17 3 30 7 14.000 180.0 3 imptors 17 3 30 8 14.000 180.0 3 imptors 17 3 30 9 14.000 180.0 3 imptors 17 3 30 16 14.000 180.0 3 imptors 17 3 30 22 14.000 180.0 3 imptors 17 3 30 25 14.000 180.0 3 imptors 17 3 30 31 14.000 180.0 3 imptors 17 3 30 37 14.000 180.0 3 imptors 17 3 30 66 14.000 180.0 3 imptors 45 67 40 41 1.000 180.0 2 imptors 45 43 40 41 1.000 180.0 2 imptors 73 43 40 41 1.000 180.0 2 imptors 49 48 46 47 1.000 180.0 2 imptors 69 48 46 47 1.000 180.0 2 imptors 54 51 53 51 10.500 180.0 2 imptors 1 20 70 9 14.000 180.0 3 imptors 17 3 71 9 14.000 180.0 3 ############################ ## ## ## Torsional Parameters ## ## ## ############################ torsion 2 1 3 4 0.650 0.0 1 2.500 180.0 2 torsion 2 1 3 5 2.500 180.0 2 torsion 2 1 3 6 2.500 180.0 2 torsion 2 1 3 14 2.500 180.0 2 torsion 2 1 3 15 2.500 180.0 2 torsion 2 1 3 27 2.500 180.0 2 torsion 2 1 3 28 2.500 180.0 2 torsion 2 1 3 29 2.500 180.0 2 torsion 2 1 3 30 2.500 180.0 2 torsion 2 1 3 39 2.500 180.0 2 torsion 2 1 3 64 2.500 180.0 2 torsion 2 1 3 71 2.500 180.0 2 torsion 5 1 3 4 2.500 180.0 2 torsion 5 1 3 5 2.500 180.0 2 torsion 5 1 3 6 2.500 180.0 2 torsion 5 1 3 14 2.500 180.0 2 torsion 5 1 3 15 2.500 180.0 2 torsion 5 1 3 27 2.500 180.0 2 torsion 5 1 3 28 2.500 180.0 2 torsion 5 1 3 29 2.500 180.0 2 torsion 5 1 3 30 2.500 180.0 2 torsion 5 1 3 39 2.500 180.0 2 torsion 5 1 3 64 2.500 180.0 2 torsion 5 1 3 71 2.500 180.0 2 torsion 6 1 3 4 2.500 180.0 2 torsion 6 1 3 5 2.500 180.0 2 torsion 6 1 3 6 2.500 180.0 2 torsion 6 1 3 14 2.500 180.0 2 torsion 6 1 3 15 2.500 180.0 2 torsion 6 1 3 27 2.500 180.0 2 torsion 6 1 3 28 2.500 180.0 2 torsion 6 1 3 29 2.500 180.0 2 torsion 6 1 3 30 2.500 180.0 2 torsion 6 1 3 39 2.500 180.0 2 torsion 6 1 3 64 2.500 180.0 2 torsion 6 1 3 71 2.500 180.0 2 torsion 7 1 3 4 2.500 180.0 2 torsion 7 1 3 5 2.500 180.0 2 torsion 7 1 3 6 2.500 180.0 2 torsion 7 1 3 14 2.500 180.0 2 torsion 7 1 3 15 2.500 180.0 2 torsion 7 1 3 39 2.500 180.0 2 torsion 7 1 3 64 2.500 180.0 2 torsion 14 1 3 4 2.500 180.0 2 torsion 14 1 3 4 2.500 180.0 2 torsion 14 1 3 5 2.500 180.0 2 torsion 14 1 3 6 2.500 180.0 2 torsion 14 1 3 6 2.500 180.0 2 torsion 14 1 3 14 2.500 180.0 2 torsion 14 1 3 15 2.500 180.0 2 torsion 14 1 3 27 2.500 180.0 2 torsion 14 1 3 28 2.500 180.0 2 torsion 14 1 3 29 2.500 180.0 2 torsion 14 1 3 30 2.500 180.0 2 torsion 14 1 3 39 2.500 180.0 2 torsion 14 1 3 64 2.500 180.0 2 torsion 14 1 3 71 2.500 180.0 2 torsion 27 1 3 4 2.500 180.0 2 torsion 27 1 3 5 2.500 180.0 2 torsion 27 1 3 6 2.500 180.0 2 torsion 27 1 3 14 2.500 180.0 2 torsion 27 1 3 15 2.500 180.0 2 torsion 27 1 3 28 2.500 180.0 2 torsion 27 1 3 30 2.500 180.0 2 torsion 27 1 3 64 2.500 180.0 2 torsion 27 1 3 71 2.500 180.0 2 torsion 29 1 3 4 2.500 180.0 2 torsion 29 1 3 5 2.500 180.0 2 torsion 29 1 3 6 2.500 180.0 2 torsion 29 1 3 14 2.500 180.0 2 torsion 29 1 3 15 2.500 180.0 2 torsion 29 1 3 28 2.500 180.0 2 torsion 29 1 3 30 2.500 180.0 2 torsion 29 1 3 64 2.500 180.0 2 torsion 29 1 3 71 2.500 180.0 2 torsion 39 1 3 4 2.500 180.0 2 torsion 64 1 3 4 2.500 180.0 2 torsion 64 1 3 5 2.500 180.0 2 torsion 64 1 3 6 2.500 180.0 2 torsion 64 1 3 14 2.500 180.0 2 torsion 64 1 3 15 2.500 180.0 2 torsion 64 1 3 27 2.500 180.0 2 torsion 64 1 3 28 2.500 180.0 2 torsion 64 1 3 29 2.500 180.0 2 torsion 64 1 3 30 2.500 180.0 2 torsion 64 1 3 39 2.500 180.0 2 torsion 64 1 3 64 2.500 180.0 2 torsion 64 1 3 71 2.500 180.0 2 torsion 70 1 3 4 2.500 180.0 2 torsion 70 1 3 5 2.500 180.0 2 torsion 70 1 3 6 2.500 180.0 2 torsion 70 1 3 14 2.500 180.0 2 torsion 70 1 3 15 2.500 180.0 2 torsion 70 1 3 28 2.500 180.0 2 torsion 70 1 3 30 2.500 180.0 2 torsion 70 1 3 71 2.500 180.0 2 torsion 2 1 5 3 0.200 180.0 3 torsion 3 1 5 3 torsion 12 1 5 3 torsion 2 1 6 3 0.100 180.0 3 torsion 2 1 6 7 torsion 2 1 6 8 0.100 180.0 3 torsion 2 1 6 9 0.100 180.0 3 torsion 2 1 6 16 0.100 180.0 3 torsion 2 1 6 20 0.100 180.0 3 torsion 2 1 6 22 0.100 180.0 3 torsion 2 1 6 25 0.100 180.0 3 torsion 2 1 6 31 0.100 180.0 3 torsion 2 1 6 37 0.100 180.0 3 torsion 2 1 6 66 0.100 180.0 3 torsion 3 1 6 3 torsion 3 1 6 7 torsion 3 1 6 8 torsion 3 1 6 9 torsion 3 1 6 16 torsion 3 1 6 20 torsion 3 1 6 22 torsion 3 1 6 25 torsion 3 1 6 31 torsion 3 1 6 37 torsion 3 1 6 66 torsion 12 1 6 3 torsion 12 1 6 7 torsion 12 1 6 8 torsion 12 1 6 9 torsion 12 1 6 16 torsion 12 1 6 20 torsion 12 1 6 22 torsion 12 1 6 25 torsion 12 1 6 31 torsion 12 1 6 37 torsion 12 1 6 66 torsion 2 1 9 6 torsion 2 1 9 9 torsion 2 1 9 29 torsion 2 1 9 30 torsion 12 1 9 6 torsion 12 1 9 9 torsion 12 1 9 29 torsion 12 1 9 30 torsion 2 1 12 13 0.650 0.0 1 2.500 180.0 2 torsion 5 1 12 13 2.500 180.0 2 torsion 6 1 12 13 2.500 180.0 2 torsion 9 1 12 13 2.500 180.0 2 torsion 14 1 12 13 2.500 180.0 2 torsion 2 1 14 3 0.100 180.0 3 torsion 2 1 14 9 0.100 180.0 3 torsion 3 1 14 3 torsion 3 1 14 9 torsion 12 1 14 3 torsion 12 1 14 9 torsion 2 1 27 20 torsion 3 1 27 20 torsion 2 1 29 7 torsion 2 1 29 8 0.100 180.0 3 torsion 2 1 29 9 0.100 180.0 3 torsion 2 1 29 16 0.100 180.0 3 torsion 2 1 29 20 0.100 180.0 3 torsion 2 1 29 22 0.100 180.0 3 torsion 2 1 29 25 0.100 180.0 3 torsion 2 1 29 31 0.100 180.0 3 torsion 2 1 29 37 0.100 180.0 3 torsion 2 1 29 66 0.100 180.0 3 torsion 3 1 29 7 torsion 3 1 29 8 torsion 3 1 29 9 torsion 3 1 29 16 torsion 3 1 29 20 torsion 3 1 29 22 torsion 3 1 29 25 torsion 3 1 29 31 torsion 3 1 29 37 torsion 3 1 29 66 torsion 18 1 30 7 torsion 18 1 30 8 torsion 18 1 30 9 torsion 18 1 30 16 torsion 18 1 30 22 torsion 18 1 30 25 torsion 18 1 30 31 torsion 18 1 30 37 torsion 2 1 64 3 0.067 180.0 3 torsion 2 1 64 65 torsion 3 1 64 3 torsion 3 1 64 65 torsion 2 1 70 9 0.100 180.0 3 torsion 2 1 70 20 0.100 180.0 3 torsion 3 1 70 9 torsion 3 1 70 20 torsion 1 3 5 1 torsion 4 3 5 1 torsion 72 3 5 1 torsion 1 3 6 1 torsion 1 3 6 7 torsion 1 3 6 8 torsion 1 3 6 9 torsion 1 3 6 16 torsion 1 3 6 17 torsion 1 3 6 22 torsion 1 3 6 25 torsion 1 3 6 31 torsion 1 3 6 37 torsion 1 3 6 66 torsion 4 3 6 1 torsion 4 3 6 7 torsion 4 3 6 8 torsion 4 3 6 9 torsion 4 3 6 16 torsion 4 3 6 17 torsion 4 3 6 22 torsion 4 3 6 25 torsion 4 3 6 31 torsion 4 3 6 37 torsion 4 3 6 66 torsion 72 3 6 1 torsion 72 3 6 7 torsion 72 3 6 8 torsion 72 3 6 9 torsion 72 3 6 16 torsion 72 3 6 22 torsion 72 3 6 25 torsion 72 3 6 31 torsion 72 3 6 37 torsion 1 3 14 1 torsion 1 3 14 9 torsion 4 3 14 1 torsion 5 3 14 1 torsion 15 3 14 1 torsion 15 3 14 9 torsion 72 3 14 1 torsion 72 3 14 9 torsion 1 3 15 9 torsion 14 3 15 9 torsion 14 3 15 19 torsion 71 3 15 9 torsion 72 3 15 9 torsion 1 3 28 17 torsion 4 3 28 17 torsion 1 3 30 7 torsion 1 3 30 8 torsion 1 3 30 9 torsion 1 3 30 16 torsion 1 3 30 17 torsion 1 3 30 22 torsion 1 3 30 25 torsion 1 3 30 31 torsion 1 3 30 37 torsion 1 3 30 66 torsion 4 3 30 7 torsion 4 3 30 8 torsion 4 3 30 9 torsion 4 3 30 16 torsion 4 3 30 17 torsion 4 3 30 22 torsion 4 3 30 25 torsion 4 3 30 31 torsion 4 3 30 37 torsion 4 3 30 66 torsion 7 3 30 17 torsion 14 3 30 17 torsion 1 3 64 1 torsion 1 3 64 65 torsion 4 3 64 1 torsion 4 3 64 65 torsion 1 3 71 9 torsion 1 3 71 17 torsion 15 3 71 9 torsion 15 3 71 17 torsion 4 3 72 2 0.650 0.0 1 2.500 180.0 2 torsion 5 3 72 2 2.500 180.0 2 torsion 6 3 72 2 2.500 180.0 2 torsion 14 3 72 2 2.500 180.0 2 torsion 15 3 72 2 2.500 180.0 2 torsion 1 6 8 7 0.500 0.0 3 torsion 1 6 8 9 0.500 0.0 3 torsion 3 6 8 7 0.500 0.0 3 torsion 3 6 8 9 0.500 0.0 3 torsion 1 6 9 1 1.000 0.0 3 torsion 1 6 9 8 1.000 0.0 3 torsion 1 6 9 9 1.000 0.0 3 torsion 1 6 9 16 1.000 0.0 3 torsion 1 6 9 17 1.000 0.0 3 torsion 1 6 9 34 1.000 0.0 3 torsion 1 6 9 34 1.000 0.0 3 torsion 1 6 9 57 1.000 0.0 3 torsion 3 6 9 1 1.000 0.0 3 torsion 3 6 9 8 1.000 0.0 3 torsion 3 6 9 9 1.000 0.0 3 torsion 3 6 9 16 1.000 0.0 3 torsion 3 6 9 17 1.000 0.0 3 torsion 3 6 9 34 1.000 0.0 3 torsion 3 6 9 57 1.000 0.0 3 torsion 17 6 9 1 1.000 0.0 3 torsion 17 6 9 9 1.000 0.0 3 torsion 1 6 16 17 1.000 0.0 3 torsion 3 6 16 17 1.000 0.0 3 torsion 3 6 17 18 0.067 180.0 3 torsion 9 6 17 18 0.067 180.0 3 torsion 1 6 20 21 1.000 0.0 3 torsion 25 6 20 21 1.000 0.0 3 torsion 1 6 22 23 1.000 0.0 3 torsion 3 6 22 23 1.000 0.0 3 torsion 1 6 25 7 0.500 0.0 3 torsion 1 6 25 23 0.500 0.0 3 torsion 3 6 25 7 0.500 0.0 3 torsion 3 6 25 23 0.500 0.0 3 torsion 20 6 25 7 0.500 0.0 3 torsion 20 6 25 23 0.500 0.0 3 torsion 1 6 31 32 1.000 0.0 3 torsion 3 6 31 32 1.000 0.0 3 torsion 1 6 37 38 1.000 0.0 3 torsion 3 6 37 38 1.000 0.0 3 torsion 1 6 66 11 1.000 0.0 3 torsion 1 6 66 44 1.000 0.0 3 torsion 1 6 66 50 1.000 0.0 3 torsion 1 6 66 69 1.000 0.0 3 torsion 1 6 66 73 1.000 0.0 3 torsion 3 6 66 11 1.000 0.0 3 torsion 3 6 66 44 1.000 0.0 3 torsion 3 6 66 50 1.000 0.0 3 torsion 3 6 66 69 1.000 0.0 3 torsion 3 6 66 73 1.000 0.0 3 torsion 6 8 9 10 1.000 0.0 3 torsion 7 8 9 6 1.000 0.0 3 torsion 7 8 9 10 1.000 0.0 3 torsion 7 8 9 29 1.000 0.0 3 torsion 7 8 9 30 1.000 0.0 3 torsion 29 8 9 10 1.000 0.0 3 torsion 30 8 9 10 1.000 0.0 3 torsion 7 8 29 1 0.500 0.0 3 torsion 7 8 29 20 0.500 0.0 3 torsion 9 8 29 1 0.500 0.0 3 torsion 9 8 29 20 0.500 0.0 3 torsion 7 8 30 3 0.500 0.0 3 torsion 7 8 30 17 0.500 0.0 3 torsion 9 8 30 3 0.500 0.0 3 torsion 9 8 30 17 0.500 0.0 3 torsion 1 9 9 6 2.000 0.0 3 torsion 1 9 9 29 2.000 0.0 3 torsion 1 9 9 30 2.000 0.0 3 torsion 6 9 9 9 2.000 0.0 3 torsion 7 9 9 7 2.000 0.0 3 torsion 9 9 9 19 2.000 0.0 3 torsion 9 9 9 29 2.000 0.0 3 torsion 9 9 9 30 2.000 0.0 3 torsion 10 9 9 10 2.000 0.0 3 torsion 14 9 9 15 2.000 0.0 3 torsion 15 9 9 70 2.000 0.0 3 torsion 15 9 9 71 2.000 0.0 3 torsion 19 9 9 29 2.000 0.0 3 torsion 19 9 9 30 2.000 0.0 3 torsion 39 9 9 39 2.000 180.0 3 torsion 9 9 14 1 1.000 0.0 3 torsion 9 9 14 3 1.000 0.0 3 torsion 9 9 14 20 1.000 0.0 3 torsion 9 9 15 3 2.000 0.0 3 torsion 9 9 15 20 2.000 0.0 3 torsion 6 9 16 17 2.000 0.0 3 torsion 29 9 16 17 2.000 180.0 3 torsion 30 9 16 17 2.000 180.0 3 torsion 9 9 19 20 2.000 0.0 3 torsion 1 9 29 1 1.000 0.0 3 torsion 1 9 29 20 1.000 0.0 3 torsion 8 9 29 1 1.000 0.0 3 torsion 8 9 29 20 1.000 0.0 3 torsion 9 9 29 1 1.000 0.0 3 torsion 9 9 29 20 1.000 0.0 3 torsion 16 9 29 1 1.000 0.0 3 torsion 16 9 29 20 1.000 0.0 3 torsion 34 9 29 1 1.000 0.0 3 torsion 34 9 29 20 1.000 0.0 3 torsion 57 9 29 1 1.000 0.0 3 torsion 57 9 29 20 1.000 0.0 3 torsion 1 9 30 3 1.000 0.0 3 torsion 1 9 30 17 1.000 0.0 3 torsion 8 9 30 3 1.000 0.0 3 torsion 8 9 30 17 1.000 0.0 3 torsion 9 9 30 3 1.000 0.0 3 torsion 9 9 30 17 1.000 0.0 3 torsion 16 9 30 3 1.000 0.0 3 torsion 16 9 30 17 1.000 0.0 3 torsion 17 9 30 17 1.000 0.0 3 torsion 17 9 30 17 1.000 0.0 3 torsion 34 9 30 3 1.000 0.0 3 torsion 34 9 30 17 1.000 0.0 3 torsion 57 9 30 3 1.000 0.0 3 torsion 57 9 30 17 1.000 0.0 3 torsion 6 9 34 35 2.000 0.0 3 torsion 29 9 34 35 2.000 180.0 3 torsion 30 9 34 35 2.000 180.0 3 torsion 6 9 57 56 2.000 0.0 3 torsion 29 9 57 56 2.000 180.0 3 torsion 30 9 57 56 2.000 180.0 3 torsion 9 9 70 1 1.000 0.0 3 torsion 9 9 70 20 1.000 0.0 3 torsion 9 9 71 3 1.000 0.0 3 torsion 9 9 71 17 1.000 0.0 3 torsion 11 11 11 11 1.325 180.0 2 torsion 11 11 11 26 1.325 180.0 2 torsion 11 11 11 66 1.325 180.0 2 torsion 11 11 11 67 1.325 180.0 2 torsion 11 11 11 68 1.325 180.0 2 torsion 11 11 11 75 1.325 180.0 2 torsion 26 11 11 75 1.325 180.0 2 torsion 66 11 11 75 1.325 180.0 2 torsion 67 11 11 75 1.325 180.0 2 torsion 68 11 11 75 1.325 180.0 2 torsion 75 11 11 75 1.325 180.0 2 torsion 11 11 26 11 1.325 180.0 2 torsion 11 11 26 76 1.325 180.0 2 torsion 75 11 26 11 1.325 180.0 2 torsion 75 11 26 76 1.325 180.0 2 torsion 11 11 66 6 torsion 11 11 66 29 torsion 11 11 66 30 torsion 11 11 67 40 1.325 180.0 2 torsion 11 11 67 68 1.325 180.0 2 torsion 75 11 67 40 1.325 180.0 2 torsion 75 11 67 68 1.325 180.0 2 torsion 11 11 68 50 1.325 180.0 2 torsion 11 11 68 67 1.325 180.0 2 torsion 75 11 68 50 1.325 180.0 2 torsion 75 11 68 67 1.325 180.0 2 torsion 13 12 72 2 0.650 0.0 1 2.500 180.0 2 torsion 9 15 20 21 torsion 9 15 20 70 torsion 6 16 17 18 torsion 9 16 17 18 torsion 29 16 17 18 torsion 30 16 17 18 torsion 17 16 29 1 1.000 0.0 3 torsion 17 16 29 20 1.000 0.0 3 torsion 23 16 29 20 1.000 0.0 3 torsion 17 16 30 3 1.000 0.0 3 torsion 17 16 30 17 1.000 0.0 3 torsion 18 17 28 3 torsion 18 17 30 3 torsion 18 17 30 7 torsion 18 17 30 8 torsion 18 17 30 9 torsion 18 17 30 16 torsion 18 17 30 22 torsion 18 17 30 25 torsion 18 17 30 31 torsion 18 17 30 37 torsion 18 17 30 66 torsion 18 17 71 3 torsion 18 17 71 9 torsion 9 19 20 21 0.467 0.0 3 torsion 21 20 27 1 0.467 0.0 3 torsion 21 20 29 1 0.234 0.0 3 torsion 21 20 29 7 0.234 0.0 3 torsion 21 20 29 8 0.234 0.0 3 torsion 21 20 29 9 0.234 0.0 3 torsion 21 20 29 16 0.234 0.0 3 torsion 21 20 29 22 0.234 0.0 3 torsion 21 20 29 25 0.234 0.0 3 torsion 21 20 29 31 0.234 0.0 3 torsion 21 20 29 37 0.234 0.0 3 torsion 21 20 29 64 0.234 0.0 3 torsion 21 20 29 66 0.234 0.0 3 torsion 15 20 70 1 torsion 15 20 70 9 torsion 21 20 70 1 0.234 0.0 3 torsion 21 20 70 9 0.234 0.0 3 torsion 6 22 23 24 0.500 0.0 3 torsion 29 22 23 24 0.500 0.0 3 torsion 30 22 23 24 0.500 0.0 3 torsion 23 22 29 1 1.000 0.0 3 torsion 23 22 29 20 0.500 0.0 3 torsion 23 22 30 3 1.000 0.0 3 torsion 23 22 30 17 1.000 0.0 3 torsion 24 23 25 6 0.250 0.0 3 torsion 24 23 25 7 0.250 0.0 3 torsion 24 23 25 29 0.250 0.0 3 torsion 24 23 25 30 0.250 0.0 3 torsion 7 25 29 1 0.500 0.0 3 torsion 7 25 29 20 0.500 0.0 3 torsion 23 25 29 1 0.500 0.0 3 torsion 23 25 29 20 0.500 0.0 3 torsion 27 25 29 20 0.500 0.0 3 torsion 7 25 30 3 0.500 0.0 3 torsion 7 25 30 17 0.500 0.0 3 torsion 23 25 30 3 0.500 0.0 3 torsion 23 25 30 17 0.500 0.0 3 torsion 11 26 76 24 0.900 180.0 2 torsion 1 29 31 32 1.000 0.0 3 torsion 20 29 31 32 1.000 0.0 3 torsion 1 29 37 38 1.000 0.0 3 torsion 20 29 37 38 1.000 0.0 3 torsion 1 29 66 11 1.000 0.0 3 torsion 1 29 66 44 1.000 0.0 3 torsion 1 29 66 50 1.000 0.0 3 torsion 1 29 66 69 1.000 0.0 3 torsion 1 29 66 73 1.000 0.0 3 torsion 20 29 66 11 1.000 0.0 3 torsion 20 29 66 44 1.000 0.0 3 torsion 20 29 66 50 1.000 0.0 3 torsion 20 29 66 69 1.000 0.0 3 torsion 20 29 66 73 1.000 0.0 3 torsion 1 30 30 17 0.500 0.0 3 torsion 3 30 31 32 1.000 0.0 3 torsion 17 30 31 32 1.000 0.0 3 torsion 3 30 37 38 1.000 0.0 3 torsion 17 30 37 38 1.000 0.0 3 torsion 3 30 66 11 1.000 0.0 3 torsion 3 30 66 44 1.000 0.0 3 torsion 3 30 66 50 1.000 0.0 3 torsion 3 30 66 69 1.000 0.0 3 torsion 3 30 66 73 1.000 0.0 3 torsion 17 30 66 11 1.000 0.0 3 torsion 17 30 66 44 1.000 0.0 3 torsion 17 30 66 50 1.000 0.0 3 torsion 17 30 66 69 1.000 0.0 3 torsion 17 30 66 73 1.000 0.0 3 torsion 6 31 32 33 0.750 0.0 3 torsion 29 31 32 33 0.750 0.0 3 torsion 30 31 32 33 0.750 0.0 3 torsion 9 34 35 36 1.000 0.0 3 torsion 6 37 38 38 1.000 0.0 3 torsion 29 37 38 38 0.750 0.0 3 torsion 30 37 38 38 0.750 0.0 3 torsion 37 38 38 37 3.500 0.0 2 0.600 0.0 3 torsion 41 40 43 42 2.325 180.0 2 torsion 41 40 43 75 2.325 180.0 2 torsion 45 40 43 42 2.325 180.0 2 torsion 45 40 43 75 2.325 180.0 2 torsion 73 40 43 42 2.325 180.0 2 torsion 73 40 43 75 2.325 180.0 2 torsion 41 40 45 44 1.500 180.0 2 torsion 41 40 45 50 1.500 180.0 2 torsion 41 40 45 75 1.500 180.0 2 torsion 43 40 45 44 1.500 180.0 2 torsion 43 40 45 75 1.500 180.0 2 torsion 67 40 45 50 1.500 180.0 2 torsion 67 40 45 75 1.500 180.0 2 torsion 41 40 67 11 1.525 180.0 2 torsion 41 40 67 68 1.525 180.0 2 torsion 45 40 67 11 1.525 180.0 2 torsion 45 40 67 68 1.525 180.0 2 torsion 41 40 73 66 1.400 180.0 2 torsion 41 40 73 74 1.400 180.0 2 torsion 43 40 73 66 1.400 180.0 2 torsion 43 40 73 74 1.400 180.0 2 torsion 44 42 43 40 5.000 180.0 2 torsion 44 42 43 75 5.000 180.0 2 torsion 74 42 43 40 5.000 180.0 2 torsion 74 42 43 75 5.000 180.0 2 torsion 43 42 44 45 2.400 180.0 2 torsion 43 42 44 66 2.400 180.0 2 torsion 43 42 74 73 2.400 180.0 2 torsion 43 42 74 75 2.400 180.0 2 torsion 42 44 45 40 3.975 180.0 2 torsion 42 44 45 75 3.975 180.0 2 torsion 66 44 45 40 3.975 180.0 2 torsion 66 44 45 75 3.975 180.0 2 torsion 42 44 66 6 torsion 42 44 66 29 torsion 42 44 66 30 torsion 45 44 66 6 torsion 45 44 66 29 torsion 45 44 66 30 torsion 40 45 50 66 5.900 180.0 2 torsion 40 45 50 68 5.900 180.0 2 torsion 75 45 50 66 5.900 180.0 2 torsion 75 45 50 68 5.900 180.0 2 torsion 47 46 48 46 2.325 180.0 2 torsion 47 46 48 75 2.325 180.0 2 torsion 49 46 48 46 2.325 180.0 2 torsion 49 46 48 75 2.325 180.0 2 torsion 69 46 48 46 2.325 180.0 2 torsion 69 46 48 75 2.325 180.0 2 torsion 47 46 49 69 1.500 180.0 2 torsion 47 46 49 75 1.500 180.0 2 torsion 48 46 49 69 1.500 180.0 2 torsion 48 46 49 75 1.500 180.0 2 torsion 47 46 69 66 1.400 180.0 2 torsion 47 46 69 49 1.400 180.0 2 torsion 48 46 69 66 1.400 180.0 2 torsion 48 46 69 49 1.400 180.0 2 torsion 46 49 69 46 3.975 180.0 2 torsion 46 49 69 66 3.975 180.0 2 torsion 75 49 69 46 3.975 180.0 2 torsion 75 49 69 66 3.975 180.0 2 torsion 45 50 66 6 torsion 45 50 66 29 torsion 45 50 66 30 torsion 68 50 66 6 torsion 68 50 66 29 torsion 68 50 66 30 torsion 45 50 68 11 0.600 180.0 2 torsion 45 50 68 67 0.600 180.0 2 torsion 66 50 68 11 0.600 180.0 2 torsion 66 50 68 67 0.600 180.0 2 torsion 52 51 53 51 1.700 180.0 2 torsion 52 51 53 54 1.700 180.0 2 torsion 51 53 54 55 1.700 180.0 2 torsion 51 53 54 56 1.700 180.0 2 torsion 53 54 56 57 torsion 55 54 56 57 torsion 54 56 57 9 2.000 180.0 3 torsion 10 61 62 63 0.100 0.0 2 0.725 0.0 3 torsion 6 66 69 46 torsion 6 66 69 49 torsion 29 66 69 46 torsion 29 66 69 49 torsion 30 66 69 46 torsion 30 66 69 49 torsion 6 66 73 40 torsion 6 66 73 74 torsion 29 66 73 40 torsion 29 66 73 74 torsion 30 66 73 40 torsion 30 66 73 74 torsion 11 67 68 11 1.100 180.0 2 torsion 11 67 68 50 1.100 180.0 2 torsion 40 67 68 11 1.100 180.0 2 torsion 40 67 68 50 1.100 180.0 2 torsion 40 73 74 42 3.575 180.0 2 torsion 40 73 74 75 3.575 180.0 2 torsion 66 73 74 42 3.575 180.0 2 torsion 66 73 74 75 3.575 180.0 2 torsion 83 86 86 83 2.000 0.0 3 torsion 83 86 86 86 2.000 0.0 3 torsion 86 86 86 86 2.000 0.0 3 torsion 88 86 88 86 2.000 0.0 3 torsion 92 92 92 92 5.300 180.0 2 torsion 105 104 107 83 0.500 0.0 3 ######################################## ## ## ## Atomic Partial Charge Parameters ## ## ## ######################################## charge 1 0.5000 charge 2 -0.5000 charge 3 -0.5700 charge 4 0.3700 charge 5 0.2000 charge 6 0.2000 charge 7 0.0000 charge 8 0.0000 charge 9 0.0000 charge 10 0.0000 charge 11 -0.1150 charge 12 -0.8500 charge 13 0.4250 charge 14 0.2850 charge 15 0.2850 charge 16 -0.1000 charge 17 0.7000 charge 18 -0.8000 charge 19 0.3100 charge 20 -0.3000 charge 21 0.3300 charge 22 0.2650 charge 23 -0.7000 charge 24 0.4350 charge 25 0.2650 charge 26 0.1500 charge 27 0.3100 charge 28 0.1000 charge 29 0.3100 charge 30 0.1000 charge 31 0.1800 charge 32 -0.4500 charge 33 0.2700 charge 34 0.2350 charge 35 -0.4700 charge 36 0.2350 charge 37 0.3000 charge 38 -0.3000 charge 39 0.2000 charge 40 -0.5700 charge 41 0.4200 charge 42 -0.4900 charge 43 0.2950 charge 44 -0.0150 charge 45 0.0150 charge 46 -0.5400 charge 47 0.4600 charge 48 0.3850 charge 49 0.2150 charge 50 -0.1700 charge 51 -0.8000 charge 52 0.4600 charge 53 0.6400 charge 54 -0.7000 charge 55 0.4400 charge 56 0.3100 charge 57 0.0700 charge 58 0.5500 charge 59 -0.4500 charge 60 0.2500 charge 61 0.2500 charge 62 -0.4000 charge 63 0.2500 charge 64 0.2000 charge 65 0.0000 charge 66 0.1150 charge 67 0.1300 charge 68 -0.0550 charge 69 0.2150 charge 70 0.3550 charge 71 0.1850 charge 72 0.0000 charge 73 0.0150 charge 74 -0.0150 charge 75 0.1150 charge 76 -0.5850 charge 77 -0.8340 charge 78 0.4170 charge 79 -0.8200 charge 80 0.4100 charge 81 0.0000 charge 82 0.0000 charge 83 0.0000 charge 84 0.0000 charge 85 0.0000 charge 86 0.0000 charge 87 0.0000 charge 88 0.0000 charge 89 0.0000 charge 90 0.0000 charge 91 0.0000 charge 92 -0.1500 charge 93 0.0000 charge 94 0.1500 charge 95 -0.5850 charge 96 0.4350 charge 97 0.1500 charge 98 -0.3850 charge 99 0.2500 charge 100 0.1350 charge 101 -0.9000 charge 102 0.4000 charge 103 0.1000 charge 104 -0.7000 charge 105 0.4350 charge 106 0.2650 charge 107 0.2650 charge 108 0.2650 charge 109 0.2650 charge 110 -0.9000 charge 111 0.3500 charge 112 0.2000 charge 113 0.2000 charge 114 0.2000 charge 115 0.2000 charge 116 -0.4500 charge 117 0.2700 charge 118 0.1800 charge 119 0.1800 charge 120 0.1800 charge 121 0.1800 charge 122 -0.5800 charge 123 0.2900 charge 124 0.2900 charge 125 0.2900 charge 126 0.2900 charge 127 0.3000 charge 128 -0.4240 charge 129 0.0620 charge 130 0.0620 charge 131 0.0620 charge 132 0.0620 charge 133 0.5500 charge 134 -0.5000 charge 135 -0.5800 charge 136 0.4500 charge 137 0.0800 charge 138 0.0800 charge 139 0.0800 charge 140 0.0800 charge 141 0.5500 charge 142 -0.4500 charge 143 -0.4000 charge 144 0.0500 charge 145 0.2500 charge 146 -0.8500 charge 147 -0.5700 charge 148 -0.5700 charge 149 0.4250 charge 150 0.3700 charge 151 -0.5000 charge 152 0.5000 charge 153 0.5000 charge 154 0.0000 charge 155 0.2000 charge 156 0.2850 charge 157 -0.4300 charge 158 0.2800 charge 159 0.1500 charge 160 0.1500 charge 161 0.1500 charge 162 0.1500 charge 163 0.1420 charge 164 -0.3900 charge 165 -0.5420 charge 166 0.3330 charge 167 0.6400 charge 168 -0.8000 charge 169 0.4600 charge 170 0.0000 charge 171 0.2500 charge 172 -0.2500 charge 173 0.5000 charge 174 -0.1400 charge 175 0.4200 charge 176 -0.0620 charge 177 0.2480 charge 178 -0.4900 charge 179 0.2300 charge 180 -0.0300 charge 181 0.0900 charge 182 -0.4900 charge 183 0.2450 charge 184 -0.4900 charge 185 0.4100 charge 186 0.2450 charge 187 0.0800 charge 188 0.1390 charge 189 -0.4590 charge 190 0.1600 charge 191 -0.4700 charge 192 0.2350 charge 193 -1.0260 charge 194 0.3420 charge 195 -1.3000 charge 196 0.3000 charge 197 1.0000 charge 198 1.0000 charge 199 1.0000 charge 200 1.0000 charge 201 1.0000 charge 202 2.0000 charge 203 2.0000 charge 204 2.0000 charge 205 2.0000 charge 206 -1.0000 charge 207 -1.0000 charge 208 -1.0000 charge 209 0.0000 charge 210 0.0000 charge 211 0.0000 charge 212 0.0000 charge 213 0.0000 ######################################## ## ## ## Biopolymer Atom Type Conversions ## ## ## ######################################## biotype 1 N "Glycine" 3 biotype 2 CA "Glycine" 5 biotype 3 C "Glycine" 1 biotype 4 HN "Glycine" 4 biotype 5 O "Glycine" 2 biotype 6 HA "Glycine" 0 biotype 7 N "Alanine" 3 biotype 8 CA "Alanine" 6 biotype 9 C "Alanine" 1 biotype 10 HN "Alanine" 4 biotype 11 O "Alanine" 2 biotype 12 HA "Alanine" 0 biotype 13 CB "Alanine" 7 biotype 14 HB "Alanine" 0 biotype 15 N "Valine" 3 biotype 16 CA "Valine" 6 biotype 17 C "Valine" 1 biotype 18 HN "Valine" 4 biotype 19 O "Valine" 2 biotype 20 HA "Valine" 0 biotype 21 CB "Valine" 8 biotype 22 HB "Valine" 0 biotype 23 CG1 "Valine" 7 biotype 24 HG1 "Valine" 0 biotype 25 CG2 "Valine" 7 biotype 26 HG2 "Valine" 0 biotype 27 N "Leucine" 3 biotype 28 CA "Leucine" 6 biotype 29 C "Leucine" 1 biotype 30 HN "Leucine" 4 biotype 31 O "Leucine" 2 biotype 32 HA "Leucine" 0 biotype 33 CB "Leucine" 9 biotype 34 HB "Leucine" 0 biotype 35 CG "Leucine" 8 biotype 36 HG "Leucine" 0 biotype 37 CD1 "Leucine" 7 biotype 38 HD1 "Leucine" 0 biotype 39 CD2 "Leucine" 7 biotype 40 HD2 "Leucine" 0 biotype 41 N "Isoleucine" 3 biotype 42 CA "Isoleucine" 6 biotype 43 C "Isoleucine" 1 biotype 44 HN "Isoleucine" 4 biotype 45 O "Isoleucine" 2 biotype 46 HA "Isoleucine" 0 biotype 47 CB "Isoleucine" 8 biotype 48 HB "Isoleucine" 0 biotype 49 CG1 "Isoleucine" 9 biotype 50 HG1 "Isoleucine" 0 biotype 51 CG2 "Isoleucine" 7 biotype 52 HG2 "Isoleucine" 0 biotype 53 CD "Isoleucine" 10 biotype 54 HD "Isoleucine" 0 biotype 55 N "Serine" 3 biotype 56 CA "Serine" 6 biotype 57 C "Serine" 1 biotype 58 HN "Serine" 4 biotype 59 O "Serine" 2 biotype 60 HA "Serine" 0 biotype 61 CB "Serine" 22 biotype 62 HB "Serine" 0 biotype 63 OG "Serine" 23 biotype 64 HG "Serine" 24 biotype 65 N "Threonine" 3 biotype 66 CA "Threonine" 6 biotype 67 C "Threonine" 1 biotype 68 HN "Threonine" 4 biotype 69 O "Threonine" 2 biotype 70 HA "Threonine" 0 biotype 71 CB "Threonine" 25 biotype 72 HB "Threonine" 0 biotype 73 OG1 "Threonine" 23 biotype 74 HG1 "Threonine" 24 biotype 75 CG2 "Threonine" 7 biotype 76 HG2 "Threonine" 0 biotype 77 N "Cysteine (SH)" 3 biotype 78 CA "Cysteine (SH)" 6 biotype 79 C "Cysteine (SH)" 1 biotype 80 HN "Cysteine (SH)" 4 biotype 81 O "Cysteine (SH)" 2 biotype 82 HA "Cysteine (SH)" 0 biotype 83 CB "Cysteine (SH)" 31 biotype 84 HB "Cysteine (SH)" 0 biotype 85 SG "Cysteine (SH)" 32 biotype 86 HG "Cysteine (SH)" 33 biotype 87 N "Cystine (SS)" 3 biotype 88 CA "Cystine (SS)" 6 biotype 89 C "Cystine (SS)" 1 biotype 90 HN "Cystine (SS)" 4 biotype 91 O "Cystine (SS)" 2 biotype 92 HA "Cystine (SS)" 0 biotype 93 CB "Cystine (SS)" 37 biotype 94 HB "Cystine (SS)" 0 biotype 95 SG "Cystine (SS)" 38 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" 3 biotype 106 CA "Proline" 14 biotype 107 C "Proline" 1 biotype 108 O "Proline" 2 biotype 109 HA "Proline" 0 biotype 110 CB "Proline" 9 biotype 111 HB "Proline" 0 biotype 112 CG "Proline" 9 biotype 113 HG "Proline" 0 biotype 114 CD "Proline" 15 biotype 115 HD "Proline" 0 biotype 116 N "Phenylalanine" 3 biotype 117 CA "Phenylalanine" 6 biotype 118 C "Phenylalanine" 1 biotype 119 HN "Phenylalanine" 4 biotype 120 O "Phenylalanine" 2 biotype 121 HA "Phenylalanine" 0 biotype 122 CB "Phenylalanine" 66 biotype 123 HB "Phenylalanine" 0 biotype 124 CG "Phenylalanine" 11 biotype 125 CD "Phenylalanine" 11 biotype 126 HD "Phenylalanine" 75 biotype 127 CE "Phenylalanine" 11 biotype 128 HE "Phenylalanine" 75 biotype 129 CZ "Phenylalanine" 11 biotype 130 HZ "Phenylalanine" 75 biotype 131 N "Tyrosine" 3 biotype 132 CA "Tyrosine" 6 biotype 133 C "Tyrosine" 1 biotype 134 HN "Tyrosine" 4 biotype 135 O "Tyrosine" 2 biotype 136 HA "Tyrosine" 0 biotype 137 CB "Tyrosine" 66 biotype 138 HB "Tyrosine" 0 biotype 139 CG "Tyrosine" 11 biotype 140 CD "Tyrosine" 11 biotype 141 HD "Tyrosine" 75 biotype 142 CE "Tyrosine" 11 biotype 143 HE "Tyrosine" 75 biotype 144 CZ "Tyrosine" 26 biotype 145 OH "Tyrosine" 76 biotype 146 HH "Tyrosine" 24 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-)" -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" 3 biotype 163 CA "Tryptophan" 6 biotype 164 C "Tryptophan" 1 biotype 165 HN "Tryptophan" 4 biotype 166 O "Tryptophan" 2 biotype 167 HA "Tryptophan" 0 biotype 168 CB "Tryptophan" 66 biotype 169 HB "Tryptophan" 0 biotype 170 CG "Tryptophan" 50 biotype 171 CD1 "Tryptophan" 45 biotype 172 HD1 "Tryptophan" 75 biotype 173 CD2 "Tryptophan" 68 biotype 174 NE1 "Tryptophan" 40 biotype 175 HE1 "Tryptophan" 41 biotype 176 CE2 "Tryptophan" 67 biotype 177 CE3 "Tryptophan" 11 biotype 178 HE3 "Tryptophan" 75 biotype 179 CZ2 "Tryptophan" 11 biotype 180 HZ2 "Tryptophan" 75 biotype 181 CZ3 "Tryptophan" 11 biotype 182 HZ3 "Tryptophan" 75 biotype 183 CH2 "Tryptophan" 11 biotype 184 HH2 "Tryptophan" 75 biotype 185 N "Histidine (+)" 3 biotype 186 CA "Histidine (+)" 6 biotype 187 C "Histidine (+)" 1 biotype 188 HN "Histidine (+)" 4 biotype 189 O "Histidine (+)" 2 biotype 190 HA "Histidine (+)" 0 biotype 191 CB "Histidine (+)" 66 biotype 192 HB "Histidine (+)" 0 biotype 193 CG "Histidine (+)" 69 biotype 194 ND1 "Histidine (+)" 46 biotype 195 HD1 "Histidine (+)" 47 biotype 196 CD2 "Histidine (+)" 49 biotype 197 HD2 "Histidine (+)" 75 biotype 198 CE1 "Histidine (+)" 48 biotype 199 HE1 "Histidine (+)" 75 biotype 200 NE2 "Histidine (+)" 46 biotype 201 HE2 "Histidine (+)" 47 biotype 202 N "Histidine (HD)" 3 biotype 203 CA "Histidine (HD)" 6 biotype 204 C "Histidine (HD)" 1 biotype 205 HN "Histidine (HD)" 4 biotype 206 O "Histidine (HD)" 2 biotype 207 HA "Histidine (HD)" 0 biotype 208 CB "Histidine (HD)" 66 biotype 209 HB "Histidine (HD)" 0 biotype 210 CG "Histidine (HD)" 73 biotype 211 ND1 "Histidine (HD)" 40 biotype 212 HD1 "Histidine (HD)" 41 biotype 213 CD2 "Histidine (HD)" 74 biotype 214 HD2 "Histidine (HD)" 75 biotype 215 CE1 "Histidine (HD)" 43 biotype 216 HE1 "Histidine (HD)" 75 biotype 217 NE2 "Histidine (HD)" 42 biotype 218 N "Histidine (HE)" 3 biotype 219 CA "Histidine (HE)" 6 biotype 220 C "Histidine (HE)" 1 biotype 221 HN "Histidine (HE)" 4 biotype 222 O "Histidine (HE)" 2 biotype 223 HA "Histidine (HE)" 0 biotype 224 CB "Histidine (HE)" 66 biotype 225 HB "Histidine (HE)" 0 biotype 226 CG "Histidine (HE)" 44 biotype 227 ND1 "Histidine (HE)" 42 biotype 228 CD2 "Histidine (HE)" 45 biotype 229 HD2 "Histidine (HE)" 75 biotype 230 CE1 "Histidine (HE)" 43 biotype 231 HE1 "Histidine (HE)" 75 biotype 232 NE2 "Histidine (HE)" 40 biotype 233 HE2 "Histidine (HE)" 41 biotype 234 N "Aspartic Acid" 3 biotype 235 CA "Aspartic Acid" 6 biotype 236 C "Aspartic Acid" 1 biotype 237 HN "Aspartic Acid" 4 biotype 238 O "Aspartic Acid" 2 biotype 239 HA "Aspartic Acid" 0 biotype 240 CB "Aspartic Acid" 16 biotype 241 HB "Aspartic Acid" 0 biotype 242 CG "Aspartic Acid" 17 biotype 243 OD "Aspartic Acid" 18 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" 3 biotype 257 CA "Asparagine" 6 biotype 258 C "Asparagine" 1 biotype 259 HN "Asparagine" 4 biotype 260 O "Asparagine" 2 biotype 261 HA "Asparagine" 0 biotype 262 CB "Asparagine" 9 biotype 263 HB "Asparagine" 0 biotype 264 CG "Asparagine" 1 biotype 265 OD1 "Asparagine" 2 biotype 266 ND2 "Asparagine" 12 biotype 267 HD2 "Asparagine" 13 biotype 268 N "Glutamic Acid" 3 biotype 269 CA "Glutamic Acid" 6 biotype 270 C "Glutamic Acid" 1 biotype 271 HN "Glutamic Acid" 4 biotype 272 O "Glutamic Acid" 2 biotype 273 HA "Glutamic Acid" 0 biotype 274 CB "Glutamic Acid" 9 biotype 275 HB "Glutamic Acid" 0 biotype 276 CG "Glutamic Acid" 16 biotype 277 HG "Glutamic Acid" 0 biotype 278 CD "Glutamic Acid" 17 biotype 279 OE "Glutamic Acid" 18 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" 3 biotype 295 CA "Glutamine" 6 biotype 296 C "Glutamine" 1 biotype 297 HN "Glutamine" 4 biotype 298 O "Glutamine" 2 biotype 299 HA "Glutamine" 0 biotype 300 CB "Glutamine" 9 biotype 301 HB "Glutamine" 0 biotype 302 CG "Glutamine" 9 biotype 303 HG "Glutamine" 0 biotype 304 CD "Glutamine" 1 biotype 305 OE1 "Glutamine" 2 biotype 306 NE2 "Glutamine" 12 biotype 307 HE2 "Glutamine" 13 biotype 308 N "Methionine" 3 biotype 309 CA "Methionine" 6 biotype 310 C "Methionine" 1 biotype 311 HN "Methionine" 4 biotype 312 O "Methionine" 2 biotype 313 HA "Methionine" 0 biotype 314 CB "Methionine" 9 biotype 315 HB "Methionine" 0 biotype 316 CG "Methionine" 34 biotype 317 HG "Methionine" 0 biotype 318 SD "Methionine" 35 biotype 319 CE "Methionine" 36 biotype 320 HE "Methionine" 0 biotype 321 N "Lysine" 3 biotype 322 CA "Lysine" 6 biotype 323 C "Lysine" 1 biotype 324 HN "Lysine" 4 biotype 325 O "Lysine" 2 biotype 326 HA "Lysine" 0 biotype 327 CB "Lysine" 9 biotype 328 HB "Lysine" 0 biotype 329 CG "Lysine" 9 biotype 330 HG "Lysine" 0 biotype 331 CD "Lysine" 9 biotype 332 HD "Lysine" 0 biotype 333 CE "Lysine" 19 biotype 334 HE "Lysine" 0 biotype 335 NZ "Lysine" 20 biotype 336 HZ "Lysine" 21 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" 3 biotype 354 CA "Arginine" 6 biotype 355 C "Arginine" 1 biotype 356 HN "Arginine" 4 biotype 357 O "Arginine" 2 biotype 358 HA "Arginine" 0 biotype 359 CB "Arginine" 9 biotype 360 HB "Arginine" 0 biotype 361 CG "Arginine" 57 biotype 362 HG "Arginine" 0 biotype 363 CD "Arginine" 56 biotype 364 HD "Arginine" 0 biotype 365 NE "Arginine" 54 biotype 366 HE "Arginine" 55 biotype 367 CZ "Arginine" 53 biotype 368 NH "Arginine" 51 biotype 369 HH "Arginine" 52 biotype 370 N "Ornithine" 3 biotype 371 CA "Ornithine" 6 biotype 372 C "Ornithine" 1 biotype 373 HN "Ornithine" 4 biotype 374 O "Ornithine" 2 biotype 375 HA "Ornithine" 0 biotype 376 CB "Ornithine" 9 biotype 377 HB "Ornithine" 0 biotype 378 CG "Ornithine" 9 biotype 379 HG "Ornithine" 0 biotype 380 CD "Ornithine" 19 biotype 381 HD "Ornithine" 0 biotype 382 NE "Ornithine" 20 biotype 383 HE "Ornithine" 21 biotype 384 N "MethylAlanine (AIB)" 3 biotype 385 CA "MethylAlanine (AIB)" 64 biotype 386 C "MethylAlanine (AIB)" 1 biotype 387 HN "MethylAlanine (AIB)" 4 biotype 388 O "MethylAlanine (AIB)" 2 biotype 389 CB "MethylAlanine (AIB)" 65 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 C "Formyl N-Terminus" 72 biotype 404 H "Formyl N-Terminus" 0 biotype 405 O "Formyl N-Terminus" 2 biotype 406 CH3 "Acetyl N-Terminus" 7 biotype 407 H "Acetyl N-Terminus" 0 biotype 408 C "Acetyl N-Terminus" 1 biotype 409 O "Acetyl N-Terminus" 2 biotype 410 N "Amide C-Terminus" 12 biotype 411 HN "Amide C-Terminus" 13 biotype 412 N "N-MeAmide C-Terminus" 3 biotype 413 HN "N-MeAmide C-Terminus" 4 biotype 414 CH3 "N-MeAmide C-Terminus" 39 biotype 415 H "N-MeAmide C-Terminus" 0 biotype 416 N "N-Terminal GLY" 20 biotype 417 CA "N-Terminal GLY" 27 biotype 418 C "N-Terminal GLY" 1 biotype 419 HN "N-Terminal GLY" 21 biotype 420 O "N-Terminal GLY" 2 biotype 421 HA "N-Terminal GLY" 0 biotype 422 N "N-Terminal ALA" 20 biotype 423 CA "N-Terminal ALA" 29 biotype 424 C "N-Terminal ALA" 1 biotype 425 HN "N-Terminal ALA" 21 biotype 426 O "N-Terminal ALA" 2 biotype 427 HA "N-Terminal ALA" 0 biotype 428 N "N-Terminal VAL" 20 biotype 429 CA "N-Terminal VAL" 29 biotype 430 C "N-Terminal VAL" 1 biotype 431 HN "N-Terminal VAL" 21 biotype 432 O "N-Terminal VAL" 2 biotype 433 HA "N-Terminal VAL" 0 biotype 434 N "N-Terminal LEU" 20 biotype 435 CA "N-Terminal LEU" 29 biotype 436 C "N-Terminal LEU" 1 biotype 437 HN "N-Terminal LEU" 21 biotype 438 O "N-Terminal LEU" 2 biotype 439 HA "N-Terminal LEU" 0 biotype 440 N "N-Terminal ILE" 20 biotype 441 CA "N-Terminal ILE" 29 biotype 442 C "N-Terminal ILE" 1 biotype 443 HN "N-Terminal ILE" 21 biotype 444 O "N-Terminal ILE" 2 biotype 445 HA "N-Terminal ILE" 0 biotype 446 N "N-Terminal SER" 20 biotype 447 CA "N-Terminal SER" 29 biotype 448 C "N-Terminal SER" 1 biotype 449 HN "N-Terminal SER" 21 biotype 450 O "N-Terminal SER" 2 biotype 451 HA "N-Terminal SER" 0 biotype 452 N "N-Terminal THR" 20 biotype 453 CA "N-Terminal THR" 29 biotype 454 C "N-Terminal THR" 1 biotype 455 HN "N-Terminal THR" 21 biotype 456 O "N-Terminal THR" 2 biotype 457 HA "N-Terminal THR" 0 biotype 458 N "N-Terminal CYS (SH)" 20 biotype 459 CA "N-Terminal CYS (SH)" 29 biotype 460 C "N-Terminal CYS (SH)" 1 biotype 461 HN "N-Terminal CYS (SH)" 21 biotype 462 O "N-Terminal CYS (SH)" 2 biotype 463 HA "N-Terminal CYS (SH)" 0 biotype 464 N "N-Terminal CYX (SS)" 20 biotype 465 CA "N-Terminal CYX (SS)" 29 biotype 466 C "N-Terminal CYX (SS)" 1 biotype 467 HN "N-Terminal CYX (SS)" 21 biotype 468 O "N-Terminal CYX (SS)" 2 biotype 469 HA "N-Terminal CYX (SS)" 0 biotype 470 N "N-Terminal CYD (S-)" -1 biotype 471 CA "N-Terminal CYD (S-)" -1 biotype 472 C "N-Terminal CYD (S-)" -1 biotype 473 HN "N-Terminal CYD (S-)" -1 biotype 474 O "N-Terminal CYD (S-)" -1 biotype 475 HA "N-Terminal CYD (S-)" 0 biotype 476 N "N-Terminal PRO" 20 biotype 477 CA "N-Terminal PRO" 70 biotype 478 C "N-Terminal PRO" 1 biotype 479 HN "N-Terminal PRO" 21 biotype 480 O "N-Terminal PRO" 2 biotype 481 HA "N-Terminal PRO" 0 biotype 482 CD "N-Terminal PRO" 15 biotype 483 HD "N-Terminal PRO" 0 biotype 484 N "N-Terminal PHE" 20 biotype 485 CA "N-Terminal PHE" 29 biotype 486 C "N-Terminal PHE" 1 biotype 487 HN "N-Terminal PHE" 21 biotype 488 O "N-Terminal PHE" 2 biotype 489 HA "N-Terminal PHE" 0 biotype 490 N "N-Terminal TYR" 20 biotype 491 CA "N-Terminal TYR" 29 biotype 492 C "N-Terminal TYR" 1 biotype 493 HN "N-Terminal TYR" 21 biotype 494 O "N-Terminal TYR" 2 biotype 495 HA "N-Terminal TYR" 0 biotype 496 N "N-Terminal TYD (O-)" -1 biotype 497 CA "N-Terminal TYD (O-)" -1 biotype 498 C "N-Terminal TYD (O-)" -1 biotype 499 HN "N-Terminal TYD (O-)" -1 biotype 500 O "N-Terminal TYD (O-)" -1 biotype 501 HA "N-Terminal TYD (O-)" 0 biotype 502 N "N-Terminal TRP" 20 biotype 503 CA "N-Terminal TRP" 29 biotype 504 C "N-Terminal TRP" 1 biotype 505 HN "N-Terminal TRP" 21 biotype 506 O "N-Terminal TRP" 2 biotype 507 HA "N-Terminal TRP" 0 biotype 508 N "N-Terminal HIS (+)" 20 biotype 509 CA "N-Terminal HIS (+)" 29 biotype 510 C "N-Terminal HIS (+)" 1 biotype 511 HN "N-Terminal HIS (+)" 21 biotype 512 O "N-Terminal HIS (+)" 2 biotype 513 HA "N-Terminal HIS (+)" 0 biotype 514 N "N-Terminal HIS (HD)" 20 biotype 515 CA "N-Terminal HIS (HD)" 29 biotype 516 C "N-Terminal HIS (HD)" 1 biotype 517 HN "N-Terminal HIS (HD)" 21 biotype 518 O "N-Terminal HIS (HD)" 2 biotype 519 HA "N-Terminal HIS (HD)" 0 biotype 520 N "N-Terminal HIS (HE)" 20 biotype 521 CA "N-Terminal HIS (HE)" 29 biotype 522 C "N-Terminal HIS (HE)" 1 biotype 523 HN "N-Terminal HIS (HE)" 21 biotype 524 O "N-Terminal HIS (HE)" 2 biotype 525 HA "N-Terminal HIS (HE)" 0 biotype 526 N "N-Terminal ASP" 20 biotype 527 CA "N-Terminal ASP" 29 biotype 528 C "N-Terminal ASP" 1 biotype 529 HN "N-Terminal ASP" 21 biotype 530 O "N-Terminal ASP" 2 biotype 531 HA "N-Terminal ASP" 0 biotype 532 N "N-Terminal ASH (COOH)" -1 biotype 533 CA "N-Terminal ASH (COOH)" -1 biotype 534 C "N-Terminal ASH (COOH)" -1 biotype 535 HN "N-Terminal ASH (COOH)" -1 biotype 536 O "N-Terminal ASH (COOH)" -1 biotype 537 HA "N-Terminal ASH (COOH)" 0 biotype 538 N "N-Terminal ASN" 20 biotype 539 CA "N-Terminal ASN" 29 biotype 540 C "N-Terminal ASN" 1 biotype 541 HN "N-Terminal ASN" 21 biotype 542 O "N-Terminal ASN" 2 biotype 543 HA "N-Terminal ASN" 0 biotype 544 N "N-Terminal GLU" 20 biotype 545 CA "N-Terminal GLU" 29 biotype 546 C "N-Terminal GLU" 1 biotype 547 HN "N-Terminal GLU" 21 biotype 548 O "N-Terminal GLU" 2 biotype 549 HA "N-Terminal GLU" 0 biotype 550 N "N-Terminal GLH (COOH)" -1 biotype 551 CA "N-Terminal GLH (COOH)" -1 biotype 552 C "N-Terminal GLH (COOH)" -1 biotype 553 HN "N-Terminal GLH (COOH)" -1 biotype 554 O "N-Terminal GLH (COOH)" -1 biotype 555 HA "N-Terminal GLH (COOH)" 0 biotype 556 N "N-Terminal GLN" 20 biotype 557 CA "N-Terminal GLN" 29 biotype 558 C "N-Terminal GLN" 1 biotype 559 HN "N-Terminal GLN" 21 biotype 560 O "N-Terminal GLN" 2 biotype 561 HA "N-Terminal GLN" 0 biotype 562 N "N-Terminal MET" 20 biotype 563 CA "N-Terminal MET" 29 biotype 564 C "N-Terminal MET" 1 biotype 565 HN "N-Terminal MET" 21 biotype 566 O "N-Terminal MET" 2 biotype 567 HA "N-Terminal MET" 0 biotype 568 N "N-Terminal LYS" 20 biotype 569 CA "N-Terminal LYS" 29 biotype 570 C "N-Terminal LYS" 1 biotype 571 HN "N-Terminal LYS" 21 biotype 572 O "N-Terminal LYS" 2 biotype 573 HA "N-Terminal LYS" 0 biotype 574 N "N-Terminal LYD (NH2)" -1 biotype 575 CA "N-Terminal LYD (NH2)" -1 biotype 576 C "N-Terminal LYD (NH2)" -1 biotype 577 HN "N-Terminal LYD (NH2)" -1 biotype 578 O "N-Terminal LYD (NH2)" -1 biotype 579 HA "N-Terminal LYD (NH2)" 0 biotype 580 N "N-Terminal ARG" 20 biotype 581 CA "N-Terminal ARG" 29 biotype 582 C "N-Terminal ARG" 1 biotype 583 HN "N-Terminal ARG" 21 biotype 584 O "N-Terminal ARG" 2 biotype 585 HA "N-Terminal ARG" 0 biotype 586 N "N-Terminal ORN" 20 biotype 587 CA "N-Terminal ORN" 29 biotype 588 C "N-Terminal ORN" 1 biotype 589 HN "N-Terminal ORN" 21 biotype 590 O "N-Terminal ORN" 2 biotype 591 HA "N-Terminal ORN" 0 biotype 592 N "N-Terminal AIB" 20 biotype 593 CA "N-Terminal AIB" -1 biotype 594 C "N-Terminal AIB" 1 biotype 595 HN "N-Terminal AIB" 21 biotype 596 O "N-Terminal AIB" 2 biotype 597 N "C-Terminal GLY" 3 biotype 598 CA "C-Terminal GLY" 28 biotype 599 C "C-Terminal GLY" 17 biotype 600 HN "C-Terminal GLY" 4 biotype 601 OXT "C-Terminal GLY" 18 biotype 602 HA "C-Terminal GLY" 0 biotype 603 N "C-Terminal ALA" 3 biotype 604 CA "C-Terminal ALA" 30 biotype 605 C "C-Terminal ALA" 17 biotype 606 HN "C-Terminal ALA" 4 biotype 607 OXT "C-Terminal ALA" 18 biotype 608 HA "C-Terminal ALA" 0 biotype 609 N "C-Terminal VAL" 3 biotype 610 CA "C-Terminal VAL" 30 biotype 611 C "C-Terminal VAL" 17 biotype 612 HN "C-Terminal VAL" 4 biotype 613 OXT "C-Terminal VAL" 18 biotype 614 HA "C-Terminal VAL" 0 biotype 615 N "C-Terminal LEU" 3 biotype 616 CA "C-Terminal LEU" 30 biotype 617 C "C-Terminal LEU" 17 biotype 618 HN "C-Terminal LEU" 4 biotype 619 OXT "C-Terminal LEU" 18 biotype 620 HA "C-Terminal LEU" 0 biotype 621 N "C-Terminal ILE" 3 biotype 622 CA "C-Terminal ILE" 30 biotype 623 C "C-Terminal ILE" 17 biotype 624 HN "C-Terminal ILE" 4 biotype 625 OXT "C-Terminal ILE" 18 biotype 626 HA "C-Terminal ILE" 0 biotype 627 N "C-Terminal SER" 3 biotype 628 CA "C-Terminal SER" 30 biotype 629 C "C-Terminal SER" 17 biotype 630 HN "C-Terminal SER" 4 biotype 631 OXT "C-Terminal SER" 18 biotype 632 HA "C-Terminal SER" 0 biotype 633 N "C-Terminal THR" 3 biotype 634 CA "C-Terminal THR" 30 biotype 635 C "C-Terminal THR" 17 biotype 636 HN "C-Terminal THR" 4 biotype 637 OXT "C-Terminal THR" 18 biotype 638 HA "C-Terminal THR" 0 biotype 639 N "C-Terminal CYS (SH)" 3 biotype 640 CA "C-Terminal CYS (SH)" 30 biotype 641 C "C-Terminal CYS (SH)" 17 biotype 642 HN "C-Terminal CYS (SH)" 4 biotype 643 OXT "C-Terminal CYS (SH)" 18 biotype 644 HA "C-Terminal CYS (SH)" 0 biotype 645 N "C-Terminal CYX (SS)" 3 biotype 646 CA "C-Terminal CYX (SS)" 30 biotype 647 C "C-Terminal CYX (SS)" 17 biotype 648 HN "C-Terminal CYX (SS)" 4 biotype 649 OXT "C-Terminal CYX (SS)" 18 biotype 650 HA "C-Terminal CYX (SS)" 0 biotype 651 N "C-Terminal CYD (S-)" -1 biotype 652 CA "C-Terminal CYD (S-)" -1 biotype 653 C "C-Terminal CYD (S-)" -1 biotype 654 HN "C-Terminal CYD (S-)" -1 biotype 655 OXT "C-Terminal CYD (S-)" -1 biotype 656 HA "C-Terminal CYD (S-)" 0 biotype 657 N "C-Terminal PRO" 3 biotype 658 CA "C-Terminal PRO" 71 biotype 659 C "C-Terminal PRO" 17 biotype 660 OXT "C-Terminal PRO" 18 biotype 661 HA "C-Terminal PRO" 0 biotype 662 N "C-Terminal PHE" 3 biotype 663 CA "C-Terminal PHE" 30 biotype 664 C "C-Terminal PHE" 17 biotype 665 HN "C-Terminal PHE" 4 biotype 666 OXT "C-Terminal PHE" 18 biotype 667 HA "C-Terminal PHE" 0 biotype 668 N "C-Terminal TYR" 3 biotype 669 CA "C-Terminal TYR" 30 biotype 670 C "C-Terminal TYR" 17 biotype 671 HN "C-Terminal TYR" 4 biotype 672 OXT "C-Terminal TYR" 18 biotype 673 HA "C-Terminal TYR" 0 biotype 674 N "C-Terminal TYD (O-)" -1 biotype 675 CA "C-Terminal TYD (O-)" -1 biotype 676 C "C-Terminal TYD (O-)" -1 biotype 677 HN "C-Terminal TYD (O-)" -1 biotype 678 OXT "C-Terminal TYD (O-)" -1 biotype 679 HA "C-Terminal TYD (O-)" 0 biotype 680 N "C-Terminal TRP" 3 biotype 681 CA "C-Terminal TRP" 30 biotype 682 C "C-Terminal TRP" 17 biotype 683 HN "C-Terminal TRP" 4 biotype 684 OXT "C-Terminal TRP" 18 biotype 685 HA "C-Terminal TRP" 0 biotype 686 N "C-Terminal HIS (+)" 3 biotype 687 CA "C-Terminal HIS (+)" 30 biotype 688 C "C-Terminal HIS (+)" 17 biotype 689 HN "C-Terminal HIS (+)" 4 biotype 690 OXT "C-Terminal HIS (+)" 18 biotype 691 HA "C-Terminal HIS (+)" 0 biotype 692 N "C-Terminal HIS (HD)" 3 biotype 693 CA "C-Terminal HIS (HD)" 30 biotype 694 C "C-Terminal HIS (HD)" 17 biotype 695 HN "C-Terminal HIS (HD)" 4 biotype 696 OXT "C-Terminal HIS (HD)" 18 biotype 697 HA "C-Terminal HIS (HD)" 0 biotype 698 N "C-Terminal HIS (HE)" 3 biotype 699 CA "C-Terminal HIS (HE)" 30 biotype 700 C "C-Terminal HIS (HE)" 17 biotype 701 HN "C-Terminal HIS (HE)" 4 biotype 702 OXT "C-Terminal HIS (HE)" 18 biotype 703 HA "C-Terminal HIS (HE)" 0 biotype 704 N "C-Terminal ASP" 3 biotype 705 CA "C-Terminal ASP" 30 biotype 706 C "C-Terminal ASP" 17 biotype 707 HN "C-Terminal ASP" 4 biotype 708 OXT "C-Terminal ASP" 18 biotype 709 HA "C-Terminal ASP" 0 biotype 710 N "C-Terminal ASH (COOH)" -1 biotype 711 CA "C-Terminal ASH (COOH)" -1 biotype 712 C "C-Terminal ASH (COOH)" -1 biotype 713 HN "C-Terminal ASH (COOH)" -1 biotype 714 OXT "C-Terminal ASH (COOH)" -1 biotype 715 HA "C-Terminal ASH (COOH)" 0 biotype 716 N "C-Terminal ASN" 3 biotype 717 CA "C-Terminal ASN" 30 biotype 718 C "C-Terminal ASN" 17 biotype 719 HN "C-Terminal ASN" 4 biotype 720 OXT "C-Terminal ASN" 18 biotype 721 HA "C-Terminal ASN" 0 biotype 722 N "C-Terminal GLU" 3 biotype 723 CA "C-Terminal GLU" 30 biotype 724 C "C-Terminal GLU" 17 biotype 725 HN "C-Terminal GLU" 4 biotype 726 OXT "C-Terminal GLU" 18 biotype 727 HA "C-Terminal GLU" 0 biotype 728 N "C-Terminal GLH (COOH)" -1 biotype 729 CA "C-Terminal GLH (COOH)" -1 biotype 730 C "C-Terminal GLH (COOH)" -1 biotype 731 HN "C-Terminal GLH (COOH)" -1 biotype 732 OXT "C-Terminal GLH (COOH)" -1 biotype 733 HA "C-Terminal GLH (COOH)" 0 biotype 734 N "C-Terminal GLN" 3 biotype 735 CA "C-Terminal GLN" 30 biotype 736 C "C-Terminal GLN" 17 biotype 737 HN "C-Terminal GLN" 4 biotype 738 OXT "C-Terminal GLN" 18 biotype 739 HA "C-Terminal GLN" 0 biotype 740 N "C-Terminal MET" 3 biotype 741 CA "C-Terminal MET" 30 biotype 742 C "C-Terminal MET" 17 biotype 743 HN "C-Terminal MET" 4 biotype 744 OXT "C-Terminal MET" 18 biotype 745 HA "C-Terminal MET" 0 biotype 746 N "C-Terminal LYS" 3 biotype 747 CA "C-Terminal LYS" 30 biotype 748 C "C-Terminal LYS" 17 biotype 749 HN "C-Terminal LYS" 4 biotype 750 OXT "C-Terminal LYS" 18 biotype 751 HA "C-Terminal LYS" 0 biotype 752 N "C-Terminal LYD (NH2)" -1 biotype 753 CA "C-Terminal LYD (NH2)" -1 biotype 754 C "C-Terminal LYD (NH2)" -1 biotype 755 HN "C-Terminal LYD (NH2)" -1 biotype 756 OXT "C-Terminal LYD (NH2)" -1 biotype 757 HA "C-Terminal LYD (NH2)" 0 biotype 758 N "C-Terminal ARG" 3 biotype 759 CA "C-Terminal ARG" 30 biotype 760 C "C-Terminal ARG" 17 biotype 761 HN "C-Terminal ARG" 4 biotype 762 OXT "C-Terminal ARG" 18 biotype 763 HA "C-Terminal ARG" 0 biotype 764 N "C-Terminal ORN" 3 biotype 765 CA "C-Terminal ORN" 30 biotype 766 C "C-Terminal ORN" 17 biotype 767 HN "C-Terminal ORN" 4 biotype 768 OXT "C-Terminal ORN" 18 biotype 769 HA "C-Terminal ORN" 0 biotype 770 N "C-Terminal AIB" 3 biotype 771 CA "C-Terminal AIB" -1 biotype 772 C "C-Terminal AIB" 17 biotype 773 HN "C-Terminal AIB" 4 biotype 774 OXT "C-Terminal AIB" 18 biotype 2001 O "Water" 77 biotype 2002 H "Water" 78 biotype 2003 NA "Sodium Ion" 198 biotype 2004 K "Potassium Ion" 199 biotype 2005 MG "Magnesium Ion" 202 biotype 2006 CA "Calcium Ion" 203 biotype 2007 CL "Chloride Ion" 207