############################## ## ## ## Force Field Definition ## ## ## ############################## forcefield OPLS-AA vdwtype LENNARD-JONES radiusrule GEOMETRIC radiustype SIGMA radiussize DIAMETER epsilonrule GEOMETRIC torsionunit 0.5 vdw-14-scale 2.0 chg-14-scale 2.0 dielectric 1.0 ############################# ## ## ## Literature References ## ## ## ############################# W. L. Jorgensen, D. S. Maxwell and J. Tirado-Rives, "Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids", J. Am. Chem. Soc., 117, 11225-11236 (1996) 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) W. L. Jorgensen and N. A. McDonald, "Development of an All-Atom Force Field for Heterocycles. Properties of Liquid Pyridine and Diazenes", THEOCHEM-J. Mol. Struct., 424, 145-155 (1998) N. A. McDonald and W. L. Jorgensen, "Development of an All-Atom Force Field for Heterocycles. Properties of Liquid Pyrrole, Furan, Diazoles, and Oxazoles", J. Phys. Chem. B, 102, 8049-8059 (1998) R. C. Rizzo and W. L. Jorgensen, "OPLS All-Atom Model for Amines: Resolution of the Amine Hydration Problem", J. Am. Chem. Soc., 121, 4827-4836 (1999) M. L. P. Price, D. Ostrovsky and W. L. Jorgensen, "Gas-Phase and Liquid-State Properties of Esters, Nitriles, and Nitro Compounds with the OPLS-AA Force Field", J. Comput. Chem., 22, 1340-1352 (2001) 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 ############################# ## ## ## Atom Type Definitions ## ## ## ############################# atom 1 1 CT "RCH3 Alkane" 6 12.000 4 atom 2 1 CT "R2CH2 Alkane" 6 12.000 4 atom 3 1 CT "R3CH Alkane" 6 12.000 4 atom 4 1 CT "CH4 Methane" 6 12.000 4 atom 5 1 CT "R4C Alkane" 6 12.000 4 atom 6 2 HC "HR Alkane" 1 1.008 1 atom 7 3 CM "R2C=C Alkene" 6 12.000 3 atom 8 3 CM "RHC=C Alkene" 6 12.000 3 atom 9 3 CM "H2C=C Alkene" 6 12.000 3 atom 10 4 HC "H-C=C Alkene" 1 1.008 1 atom 11 5 CA "CH Benzene" 6 12.000 3 atom 12 6 HA "H Benzene" 1 1.008 1 atom 13 5 CA "C Aromatic Fusion" 6 12.000 3 atom 14 1 CT "CH3 Toluene" 6 12.000 4 atom 15 1 CT "CH2 Ethyl Benzene" 6 12.000 4 atom 16 7 OH "OH Alcohol" 8 15.999 2 atom 17 8 HO "HO Alcohol" 1 1.008 1 atom 18 2 HC "CH3 Methanol" 1 1.008 1 atom 19 1 CT "CH2 & CH3 Alcohol" 6 12.000 4 atom 20 1 CT "CH i-Pr Alcohol" 6 12.000 4 atom 21 1 CT "C t-Bu Alcohol" 6 12.000 4 atom 22 1 CT "CH2 Trifluoroethanol" 6 12.000 4 atom 23 9 CT "CF3 Trifluoroethanol" 6 12.000 4 atom 24 10 OH "OH Trifluoroethanol" 8 15.999 2 atom 25 8 HO "HO Trifluoroethanol" 1 1.008 1 atom 26 11 F "F Trifluoroethanol" 9 18.998 1 atom 27 2 HC "CH2 Trifluoroethanol" 1 1.008 1 atom 28 5 CA "COH Phenol" 6 12.000 3 atom 29 10 OH "OH Phenol" 8 15.999 2 atom 30 8 HO "HO Phenol" 1 1.008 1 atom 31 10 OH "OH Diols" 8 15.999 2 atom 32 8 HO "HO Diols" 1 1.008 1 atom 33 12 OS "O Ether" 8 15.999 2 atom 34 1 CT "CH3OR Me Ether" 6 12.000 4 atom 35 1 CT "RCH2OR Et Ether" 6 12.000 4 atom 36 1 CT "R2CHOR i-Pr Ether" 6 12.000 4 atom 37 1 CT "R3COR t-Bu Ether" 6 12.000 4 atom 38 2 HC "H Ether Calpha" 1 1.008 1 atom 39 13 OS "O Acetal" 8 15.999 2 atom 40 10 OH "OH Hemiacetal" 8 15.999 2 atom 41 8 HO "HO Hemiacetal" 1 1.008 1 atom 42 14 CO "CH2O2 Acetal" 6 12.000 4 atom 43 2 HC "CH2O2 Acetal" 1 1.008 1 atom 44 14 CO "CH2O2 Hemiacetal" 6 12.000 4 atom 45 2 HC "CH2O2 Hemiacetal" 1 1.008 1 atom 46 14 CO "CHRO2 Acetal" 6 12.000 4 atom 47 2 HC "CHRO2 Acetal" 1 1.008 1 atom 48 14 CO "CHRO2 Hemiacetal" 6 12.000 4 atom 49 2 HC "CHRO2 Hemiacetal" 1 1.008 1 atom 50 14 CO "CR2O2 Acetal" 6 12.000 4 atom 51 14 CO "CR2O2 Hemiacetal" 6 12.000 4 atom 52 15 SH "SH Thiol" 16 32.066 2 atom 53 16 SH "H2S Hydrogen Sulfide" 16 32.066 2 atom 54 17 S "S Sulfide" 16 32.066 2 atom 55 17 S "S Disulfide" 16 32.066 2 atom 56 18 HS "HS Thiol" 1 1.008 1 atom 57 18 HS "H2S Hydrogen Sulfide" 1 1.008 1 atom 58 1 CT "CH3SH Me Thiol" 6 12.000 4 atom 59 1 CT "RCH2SH Et Thiol" 6 12.000 4 atom 60 1 CT "R2CHSH i-Pr Thiol" 6 12.000 4 atom 61 1 CT "R3CSH t-Bu Thiol" 6 12.000 4 atom 62 1 CT "CH3SR Me Sulfide" 6 12.000 4 atom 63 1 CT "RCH2SR Et Sulfide" 6 12.000 4 atom 64 1 CT "R2CHSR i-Pr Sulfide" 6 12.000 4 atom 65 1 CT "R3CSR t-Bu Sulfide" 6 12.000 4 atom 66 1 CT "CH3SSR Me Disulf" 6 12.000 4 atom 67 1 CT "RCH2SSR Et Disulf" 6 12.000 4 atom 68 1 CT "R2CHSSR i-Pr Disulf" 6 12.000 4 atom 69 1 CT "R3CSSR t-Bu Disulf" 6 12.000 4 atom 70 19 NT "NH2 Primary Amine" 7 14.007 3 atom 71 20 H2 "HN Primary Amine" 1 1.008 1 atom 72 1 CT "CH3NH2 Amine" 6 12.000 4 atom 73 1 CT "RCH2NH2 & GLY CA" 6 12.000 4 atom 74 1 CT "R2CHNH2 & ALA CA" 6 12.000 4 atom 75 1 CT "R3CNH2 & AIB CA" 6 12.000 4 atom 76 19 NT "NH2 Aniline" 7 14.007 3 atom 77 20 H2 "HN Aniline" 1 1.008 1 atom 78 5 CA "CNH2 Aniline" 6 12.000 4 atom 79 19 NT "NR3 Tertiary Amine" 7 14.007 3 atom 80 1 CT "CH3NR2 Tert Amine" 6 12.000 4 atom 81 1 CT "RCH2NR2 Tert Amine" 6 12.000 4 atom 82 21 C "NC=O Amide" 6 12.000 3 atom 83 22 O "NC=O Amide" 8 15.999 1 atom 84 23 N "H2NC=O Amide" 7 14.007 3 atom 85 23 N "RHNC=O Amide" 7 14.007 3 atom 86 23 N "R2NC=O Amide" 7 14.007 3 atom 87 24 H "H2NC=O Amide" 1 1.008 1 atom 88 24 H "RHNC=O Amide" 1 1.008 1 atom 89 1 CT "O=CNH-Me Amide" 6 12.000 4 atom 90 1 CT "O=CNR-Me Amide" 6 12.000 4 atom 91 1 CT "O=CNH-CH2R Amide" 6 12.000 4 atom 92 1 CT "O=CNR-CH2R Amide" 6 12.000 4 atom 93 1 CT "O=CNR-CHR2 Amide" 6 12.000 4 atom 94 21 C "C Urea" 6 12.000 3 atom 95 22 O "O Urea" 8 15.999 1 atom 96 23 N "NH2 Urea" 7 14.007 3 atom 97 24 H "HN Urea" 1 1.008 1 atom 98 21 C "O=CNHC=O Imide" 6 12.000 3 atom 99 22 O "O=CNHC=O Imide" 8 15.999 1 atom 100 23 N "O=CNHC=O Imide" 7 14.007 3 atom 101 24 H "O=CNHC=O Imide" 1 1.008 1 atom 102 25 HC "H-C Formimide" 1 1.008 1 atom 103 1 CT "CH3 Imide" 6 12.000 4 atom 104 1 CT "RCH2 Imide" 6 12.000 4 atom 105 1 CT "R2CH Imide" 6 12.000 4 atom 106 1 CT "R3C Imide" 6 12.000 4 atom 107 21 C "COOH Carboxylic Acid" 6 12.000 3 atom 108 26 OH "OH Carboxylic Acid" 8 15.999 2 atom 109 22 O "C=O Carboxylic Acid" 8 15.999 1 atom 110 8 HO "COOH Carboxylic Acid" 1 1.008 1 atom 111 27 C "COO- Carboxylate" 6 12.000 3 atom 112 28 O2 "COO- Carboxylate" 8 15.999 1 atom 113 1 CT "CH3COO- Carboxylate" 6 12.000 4 atom 114 1 CT "RCH2COO- Carboxylate" 6 12.000 4 atom 115 1 CT "R2CHCOO- Carboxylate" 6 12.000 4 atom 116 1 CT "R3CCOO- Carboxylate" 6 12.000 4 atom 117 21 C "HC=O Aldehyde" 6 12.000 3 atom 118 22 O "HC=O Aldehyde" 8 15.999 1 atom 119 29 HC "HC=O Formyl Aldehyde" 1 1.008 1 atom 120 21 C "C=O Ketone" 6 12.000 3 atom 121 22 O "C=O Ketone" 8 15.999 1 atom 122 29 HC "HC-C=O Halpha" 1 1.008 1 atom 123 21 C "RCOOR Ester" 6 12.000 3 atom 124 22 O "RCOOR Ester Carbonyl" 8 15.999 1 atom 125 30 OS "RCOOR Ester Alkoxy" 8 15.999 2 atom 126 1 CT "RCOOCH3 Me Ester" 6 12.000 4 atom 127 1 CT "RCOOCH2R Et Ester" 6 12.000 4 atom 128 1 CT "RCOOCHR2 i-Pr Ester" 6 12.000 4 atom 129 1 CT "RCOOCR3 t-Bu Ester" 6 12.000 4 atom 130 29 HC "HC-O-COR Halkoxy" 1 1.008 1 atom 131 31 NO "RNO2 Nitroalkane" 7 14.007 3 atom 132 32 ON "RNO2 Nitroalkane" 8 15.999 1 atom 133 1 CT "CH3NO2 Me Nitro" 6 12.000 4 atom 134 1 CT "RCH2NO2 Et Nitro" 6 12.000 4 atom 135 1 CT "R2CHNO2 i-Pr Nitro" 6 12.000 4 atom 136 1 CT "R3CNO2 t-Bu Nitro" 6 12.000 4 atom 137 33 HC "HC-NO2 Nitroalkane" 1 1.008 1 atom 138 34 NZ "RCN Alkyl Nitrile" 7 14.007 1 atom 139 35 CZ "RCN Alkyl Nitrile" 6 12.000 2 atom 140 36 CT "CH3CN Me Nitrile" 6 12.000 4 atom 141 36 CT "RCH2CN Et Nitrile" 6 12.000 4 atom 142 36 CT "R2CHCN i-Pr Nitrile" 6 12.000 4 atom 143 36 CT "R3CCN t-Bu Nitrile" 6 12.000 4 atom 144 33 HC "HC-CN Alkyl Nitrile" 1 1.008 1 atom 145 37 N3 "NH4+ Ammonium" 7 14.007 4 atom 146 37 N3 "RNH3+ Ammonium" 7 14.007 4 atom 147 37 N3 "R2NH2+ Ammonium" 7 14.007 4 atom 148 37 N3 "R3NH+ Ammonium" 7 14.007 4 atom 149 37 N3 "R4N+ Ammonium" 7 14.007 4 atom 150 38 H3 "NH4+ Ammonium" 1 1.008 1 atom 151 38 H3 "RNH3+ Ammonium" 1 1.008 1 atom 152 38 H3 "R2NH2+ Ammonium" 1 1.008 1 atom 153 38 H3 "R3NH+ Ammonium" 1 1.008 1 atom 154 1 CT "CH3NH3+ Ammonium" 6 12.000 4 atom 155 1 CT "RCH2NH3+ Ammonium" 6 12.000 4 atom 156 1 CT "R2CHNH3+ Ammonium" 6 12.000 4 atom 157 1 CT "R3CNH3+ Ammonium" 6 12.000 4 atom 158 39 N2 "NH2 Guanidinium" 7 14.007 3 atom 159 39 N2 "NHR Guanidinium" 7 14.007 3 atom 160 38 H3 "NH2 Guanidinium" 1 1.008 1 atom 161 38 H3 "NHR Guanidinium" 1 1.008 1 atom 162 40 CA "C+ Guanidinium" 6 12.000 3 atom 163 1 CT "CH3 Me Guanidinium" 6 12.000 4 atom 164 1 CT "CH3 Et Guanidinium" 6 12.000 4 atom 165 1 CT "CH2 Et Guanidinium" 6 12.000 4 atom 166 1 CT "CH2 ARG CG" 6 12.000 4 atom 167 41 C* "C TRP CG" 6 12.000 3 atom 168 42 CB "C TRP CD2" 6 12.000 3 atom 169 43 CN "C TRP CE2" 6 12.000 3 atom 170 44 NA "NH TRP NE1 & HID/E" 7 14.007 3 atom 171 24 H "HN TRP HE1 & HID/E" 1 1.008 1 atom 172 1 CT "CH2 HIS CB" 6 12.000 4 atom 173 45 CP "CH HID/HIE CE1" 6 12.000 3 atom 174 46 CV "C HID CD2 & HIE CG" 6 12.000 3 atom 175 47 CW "C HID CG & HIE CD2" 6 12.000 3 atom 176 45 CP "CH HIP CE1" 6 12.000 3 atom 177 47 CW "C HIP CG & CD2" 6 12.000 3 atom 178 48 NB "N HID NE2 & HIE ND1" 7 14.007 2 atom 179 44 NA "NH HIP ND1 & NE2" 7 14.007 3 atom 180 24 H "HN HIP ND1 & NE2" 1 1.008 1 atom 181 49 CT "CH2 PRO CD" 6 12.000 4 atom 182 1 CT "CH2 C-term GLY CA" 6 12.000 4 atom 183 1 CT "CH C-term ALA CA" 6 12.000 4 atom 184 1 CT "C C-term AIB CA" 6 12.000 4 atom 185 1 CT "CH C-term PRO CA" 6 12.000 4 atom 186 50 OW "O Water (TIP3P)" 8 15.999 2 atom 187 51 HW "H Water (TIP3P)" 1 1.008 1 atom 188 52 OW "O Water (SPC)" 8 15.999 2 atom 189 51 HW "H Water (SPC)" 1 1.008 1 atom 190 53 NT "N Ammonia" 7 14.007 3 atom 191 20 H2 "H Ammonia" 1 1.008 1 atom 192 54 O- "O- Hydroxide Ion" 8 15.999 1 atom 193 8 HO "H Hydroxide Ion" 1 1.008 1 atom 194 55 Li+ "Li+ Lithium Ion" 3 6.941 0 atom 195 56 Na+ "Na+ Sodium Ion" 11 22.990 0 atom 196 57 K+ "K+ Potassium Ion" 19 39.098 0 atom 197 58 Rb+ "Rb+ Rubidium Ion" 37 85.468 0 atom 198 59 Cs+ "Cs+ Cesium Ion" 55 132.905 0 atom 199 60 Mg+ "Mg+2 Magnesium Ion" 12 24.305 0 atom 200 61 Ca+ "Ca+2 Calcium Ion" 20 40.078 0 atom 201 62 Sr+ "Sr+2 Strontium Ion" 38 87.620 0 atom 202 63 Ba+ "Ba+2 Barium Ion" 56 137.327 0 atom 203 64 F- "F- Fluoride Ion" 9 18.998 0 atom 204 65 Cl- "Cl- Chloride Ion" 17 35.453 0 atom 205 66 Br- "Br- Bromide Ion" 35 79.904 0 atom 206 67 He "Helium Atom" 2 4.003 0 atom 207 68 Ne "Neon Atom" 10 20.179 0 atom 208 69 Ar "Argon Atom" 18 39.948 0 atom 209 70 Kr "Krypton Atom" 36 83.800 0 atom 210 71 Xe "Xenon Atom" 54 131.300 0 ################################ ## ## ## Van der Waals Parameters ## ## ## ################################ vdw 1 3.5000 0.0660 vdw 2 2.5000 0.0300 vdw 3 3.5500 0.0760 vdw 4 2.4200 0.0300 vdw 5 3.5500 0.0700 vdw 6 2.4200 0.0300 vdw 7 3.1200 0.1700 vdw 8 0.0000 0.0000 vdw 9 3.2500 0.0620 vdw 10 3.0700 0.1700 vdw 11 2.9400 0.0610 vdw 12 2.9000 0.1400 vdw 13 3.0000 0.1400 vdw 14 3.5000 0.0660 vdw 15 3.5500 0.2500 vdw 16 3.7000 0.2500 vdw 17 3.5500 0.2500 vdw 18 0.0000 0.0000 vdw 19 3.2500 0.1700 vdw 20 0.0000 0.0000 vdw 21 3.7500 0.1050 vdw 22 2.9600 0.2100 vdw 23 3.2500 0.1700 vdw 24 0.0000 0.0000 vdw 25 2.5000 0.0200 vdw 26 3.0000 0.1700 vdw 27 3.7500 0.1050 vdw 28 2.9600 0.2100 vdw 29 2.4200 0.0150 vdw 30 3.0000 0.1700 vdw 31 3.2500 0.1200 vdw 32 2.9600 0.1700 vdw 33 2.5000 0.0150 vdw 34 3.2000 0.1700 vdw 35 3.3000 0.0660 vdw 36 3.3000 0.0660 vdw 37 3.2500 0.1700 vdw 38 0.0000 0.0000 vdw 39 3.2500 0.1700 vdw 40 2.2500 0.0500 vdw 41 3.5500 0.0700 vdw 42 3.5500 0.0700 vdw 43 3.5500 0.0700 vdw 44 3.2500 0.1700 vdw 45 3.5500 0.0700 vdw 46 3.5500 0.0700 vdw 47 3.5500 0.0700 vdw 48 3.2500 0.1700 vdw 49 3.5000 0.0660 vdw 50 3.150656111 0.152072595 vdw 51 0.0000 0.0000 vdw 52 3.165555296 0.155406042 vdw 53 3.3600 0.2100 vdw 54 3.2000 0.2500 vdw 55 2.126452 0.018279 vdw 56 3.330445 0.002772 vdw 57 4.934628 0.000328 vdw 58 5.621773 0.000171 vdw 59 6.715999 0.000081 vdw 60 1.644471 0.875044 vdw 61 2.412031 0.449657 vdw 62 3.102688 0.118226 vdw 63 3.816610 0.047096 vdw 64 2.73295 0.7200 vdw 65 4.41724 0.1180 vdw 66 4.62376 0.0900 vdw 67 2.5560 0.0200 vdw 68 2.7800 0.0690 vdw 69 3.4010 0.2339 vdw 70 3.6240 0.3170 vdw 71 3.9350 0.4330 ################################## ## ## ## Bond Stretching Parameters ## ## ## ################################## bond 1 1 268.0 1.5290 bond 1 2 340.0 1.0900 bond 1 5 317.0 1.5100 bond 1 7 320.0 1.4100 bond 1 9 268.0 1.5290 bond 1 10 320.0 1.4100 bond 1 15 222.0 1.8100 bond 1 17 222.0 1.8100 bond 1 19 382.0 1.4480 bond 1 21 317.0 1.5220 bond 1 23 337.0 1.4490 bond 1 27 317.0 1.5220 bond 1 29 340.0 1.0900 bond 1 30 320.0 1.4100 bond 1 31 375.0 1.4900 bond 1 37 367.0 1.4710 bond 1 39 337.0 1.4630 bond 1 41 317.0 1.4950 bond 1 46 317.0 1.5040 bond 1 47 317.0 1.5040 bond 1 49 268.0 1.5290 bond 2 49 340.0 1.0900 bond 5 5 469.0 1.4000 bond 5 6 367.0 1.0800 bond 5 10 450.0 1.3640 bond 5 19 481.0 1.3400 bond 5 41 546.0 1.3520 bond 5 42 469.0 1.4000 bond 5 43 469.0 1.4000 bond 5 44 427.0 1.3810 bond 6 45 367.0 1.0800 bond 6 46 367.0 1.0800 bond 6 47 367.0 1.0800 bond 7 8 553.0 0.9450 bond 8 10 553.0 0.9450 bond 8 26 553.0 0.9450 bond 9 11 367.0 1.3320 bond 15 18 274.0 1.3360 bond 17 17 166.0 2.0380 bond 19 20 434.0 1.0100 bond 21 22 570.0 1.2290 bond 21 23 490.0 1.3350 bond 21 26 450.0 1.3640 bond 21 29 340.0 1.0900 bond 21 30 214.0 1.3270 bond 23 24 434.0 1.0100 bond 23 49 337.0 1.4490 bond 24 44 434.0 1.0100 bond 27 28 656.0 1.2500 bond 31 32 550.0 1.2250 bond 34 35 650.0 1.1570 bond 35 36 385.0 1.4580 bond 37 38 434.0 1.0100 bond 38 39 434.0 1.0100 bond 39 40 481.0 1.3400 bond 41 42 388.0 1.4590 bond 42 43 447.0 1.4190 bond 43 44 428.0 1.3800 bond 44 45 477.0 1.3430 bond 44 47 427.0 1.3810 bond 45 48 488.0 1.3350 bond 46 47 518.0 1.3710 bond 46 48 410.0 1.3940 bond 47 47 518.0 1.3710 bond 50 51 529.6 0.9572 bond 51 52 527.2 1.0000 ################################ ## ## ## Angle Bending Parameters ## ## ## ################################ angle 1 1 1 58.35 112.70 angle 1 1 2 37.50 110.70 angle 1 1 5 63.00 114.00 angle 1 1 7 50.00 109.50 angle 1 1 15 50.00 108.60 angle 1 1 17 50.00 114.70 angle 1 1 21 63.00 111.10 angle 1 1 23 80.00 109.70 angle 1 1 27 63.00 111.10 angle 1 1 30 50.00 109.50 angle 1 1 31 63.00 111.10 angle 1 1 36 58.35 112.70 angle 1 1 37 80.00 111.20 angle 1 1 39 80.00 111.20 angle 1 1 41 63.00 115.60 angle 1 1 46 63.00 114.00 angle 1 1 47 63.00 114.00 angle 1 1 49 58.35 112.70 angle 2 1 2 33.00 107.80 angle 2 1 5 35.00 109.50 angle 2 1 7 35.00 109.50 angle 2 1 9 37.50 110.70 angle 2 1 10 35.00 109.50 angle 2 1 15 35.00 109.50 angle 2 1 17 35.00 109.50 angle 2 1 21 35.00 109.50 angle 2 1 23 35.00 109.50 angle 2 1 27 35.00 109.50 angle 2 1 36 37.50 110.70 angle 2 1 37 35.00 109.50 angle 2 1 39 35.00 109.50 angle 2 1 41 35.00 109.50 angle 2 1 46 35.00 109.50 angle 2 1 47 35.00 109.50 angle 2 1 49 37.50 110.70 angle 9 1 10 50.00 109.50 angle 21 1 23 63.00 110.10 angle 21 1 37 80.00 111.20 angle 23 1 27 63.00 110.10 angle 27 1 37 80.00 111.20 angle 29 1 30 35.00 109.50 angle 31 1 33 35.00 105.00 angle 1 5 5 70.00 120.00 angle 5 5 5 63.00 120.00 angle 5 5 6 35.00 120.00 angle 5 5 10 70.00 120.00 angle 5 5 42 63.00 120.00 angle 5 5 43 85.00 120.00 angle 6 5 41 35.00 120.00 angle 6 5 42 35.00 120.00 angle 6 5 43 35.00 120.00 angle 6 5 44 35.00 121.60 angle 41 5 44 70.00 108.70 angle 1 7 8 55.00 108.50 angle 1 9 11 50.00 109.50 angle 11 9 11 77.00 109.10 angle 1 10 8 55.00 108.50 angle 5 10 8 35.00 113.00 angle 1 15 18 44.00 96.00 angle 1 17 1 62.00 98.90 angle 1 17 17 68.00 103.70 angle 1 19 20 35.00 109.50 angle 5 19 20 35.00 111.00 angle 20 19 20 43.60 106.40 angle 1 21 22 80.00 120.40 angle 1 21 23 70.00 116.60 angle 1 21 26 70.00 108.00 angle 1 21 30 81.00 111.40 angle 22 21 23 80.00 122.90 angle 22 21 26 80.00 121.00 angle 22 21 29 35.00 120.00 angle 22 21 30 83.00 123.40 angle 23 21 29 40.00 115.00 angle 1 23 1 50.00 118.00 angle 1 23 21 50.00 121.90 angle 1 23 24 38.00 118.40 angle 1 23 49 50.00 118.00 angle 21 23 24 35.00 119.80 angle 21 23 49 50.00 121.90 angle 24 23 24 35.00 120.00 angle 8 26 21 35.00 113.00 angle 1 27 28 70.00 117.00 angle 28 27 28 80.00 126.00 angle 1 30 21 83.00 116.90 angle 1 31 32 80.00 117.50 angle 32 31 32 80.00 125.00 angle 34 35 36 150.00 180.00 angle 1 36 33 37.50 110.70 angle 1 36 35 58.35 112.70 angle 33 36 35 35.00 108.50 angle 1 37 1 50.00 113.00 angle 1 37 38 35.00 109.50 angle 38 37 38 35.00 109.50 angle 1 39 38 35.00 118.40 angle 1 39 40 50.00 123.20 angle 38 39 38 35.00 120.00 angle 38 39 40 35.00 120.00 angle 39 40 39 70.00 120.00 angle 1 41 5 70.00 125.00 angle 1 41 42 70.00 128.60 angle 5 41 42 85.00 106.40 angle 5 42 41 85.00 134.90 angle 5 42 43 85.00 116.20 angle 41 42 43 85.00 108.80 angle 5 43 42 85.00 122.70 angle 5 43 44 70.00 132.80 angle 42 43 44 70.00 104.40 angle 5 44 24 35.00 120.00 angle 5 44 43 70.00 111.60 angle 24 44 43 35.00 123.10 angle 24 44 45 35.00 126.35 angle 24 44 47 35.00 126.35 angle 45 44 47 70.00 107.30 angle 6 45 44 35.00 120.00 angle 6 45 48 35.00 120.00 angle 44 45 44 70.00 110.75 angle 44 45 48 70.00 111.60 angle 1 46 47 70.00 130.70 angle 6 46 47 35.00 128.20 angle 1 46 48 70.00 124.50 angle 6 46 48 35.00 120.00 angle 47 46 48 70.00 108.30 angle 1 47 44 70.00 121.60 angle 1 47 46 70.00 130.70 angle 1 47 47 70.00 130.70 angle 6 47 44 35.00 121.60 angle 6 47 46 35.00 130.70 angle 6 47 47 35.00 130.70 angle 44 47 46 70.00 108.70 angle 44 47 47 70.00 106.30 angle 45 48 46 70.00 105.30 angle 1 49 2 37.50 110.70 angle 1 49 23 80.00 109.70 angle 2 49 2 33.00 107.80 angle 2 49 23 35.00 109.50 angle 51 50 51 34.05 104.52 angle 51 52 51 37.95 109.47 ############################### ## ## ## Urey-Bradley Parameters ## ## ## ############################### ureybrad 51 50 51 38.25 1.5139 ureybrad 51 52 51 39.9 1.6330 ##################################### ## ## ## Improper Torsional Parameters ## ## ## ##################################### imptors 5 5 5 1 2.200 180.0 2 imptors 5 5 5 6 2.200 180.0 2 imptors 5 5 5 10 2.200 180.0 2 imptors 5 43 5 6 2.200 180.0 2 imptors 42 5 5 6 2.200 180.0 2 imptors 44 41 5 6 2.200 180.0 2 imptors 20 5 19 20 2.000 180.0 2 imptors 23 1 21 22 21.000 180.0 2 imptors 23 29 21 22 21.000 180.0 2 imptors 1 21 23 24 2.000 180.0 2 imptors 1 21 23 49 2.000 180.0 2 imptors 24 21 23 24 2.000 180.0 2 imptors 28 1 27 28 21.000 180.0 2 imptors 32 32 31 1 21.000 180.0 2 imptors 1 40 39 38 2.000 180.0 2 imptors 38 40 39 38 2.000 180.0 2 imptors 39 39 40 39 21.000 180.0 2 imptors 42 5 41 1 2.200 180.0 2 imptors 41 5 42 43 2.200 180.0 2 imptors 44 42 43 5 2.200 180.0 2 imptors 43 5 44 24 2.000 180.0 2 imptors 47 45 44 24 2.000 180.0 2 imptors 44 44 45 6 2.200 180.0 2 imptors 44 48 45 6 2.200 180.0 2 imptors 47 48 46 1 2.200 180.0 2 imptors 47 48 46 6 2.200 180.0 2 imptors 44 46 47 1 2.200 180.0 2 imptors 44 46 47 6 2.200 180.0 2 imptors 44 47 47 1 2.200 180.0 2 imptors 44 47 47 6 2.200 180.0 2 ############################ ## ## ## Torsional Parameters ## ## ## ############################ torsion 1 1 1 1 1.300 0.0 1 -0.050 180.0 2 0.200 0.0 3 torsion 1 1 1 2 0.300 0.0 3 torsion 1 1 1 12 1.711 0.0 1 -0.500 180.0 2 0.663 0.0 3 torsion 1 1 1 17 2.619 0.0 1 -0.620 180.0 2 0.258 0.0 3 torsion 1 1 1 21 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 torsion 1 1 1 23 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 torsion 1 1 1 27 -3.185 0.0 1 -0.825 180.0 2 0.493 0.0 3 torsion 1 1 1 30 1.711 0.0 1 -0.500 180.0 2 0.663 0.0 3 torsion 1 1 1 31 -1.540 0.0 1 -0.214 180.0 2 torsion 1 1 1 33 0.300 0.0 3 torsion 1 1 1 37 2.732 0.0 1 -0.229 180.0 2 0.485 0.0 3 torsion 1 1 1 39 1.964 0.0 1 0.659 0.0 3 torsion 1 1 1 49 1.740 0.0 1 -0.157 180.0 2 0.279 0.0 3 torsion 2 1 1 2 0.300 0.0 3 torsion 2 1 1 5 0.462 0.0 3 torsion 2 1 1 7 0.468 0.0 3 torsion 2 1 1 12 0.468 0.0 3 torsion 2 1 1 15 0.452 0.0 3 torsion 2 1 1 17 0.452 0.0 3 torsion 2 1 1 21 -0.076 0.0 3 torsion 2 1 1 23 0.464 0.0 3 torsion 2 1 1 27 -0.225 0.0 3 torsion 2 1 1 30 0.468 0.0 3 torsion 2 1 1 31 -0.225 0.0 3 torsion 2 1 1 33 0.300 0.0 3 torsion 2 1 1 37 0.384 0.0 3 torsion 2 1 1 39 0.464 0.0 3 torsion 2 1 1 41 0.462 0.0 3 torsion 2 1 1 46 0.462 0.0 3 torsion 2 1 1 47 0.462 0.0 3 torsion 2 1 1 49 0.366 0.0 3 torsion 5 1 1 21 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 torsion 5 1 1 23 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 torsion 5 1 1 27 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 torsion 5 1 1 37 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 torsion 7 1 1 21 -6.180 0.0 1 torsion 7 1 1 23 6.280 0.0 1 -1.467 180.0 2 2.030 0.0 3 torsion 7 1 1 27 -6.180 0.0 1 torsion 7 1 1 37 6.280 0.0 1 -1.467 180.0 2 2.030 0.0 3 torsion 15 1 1 21 -4.214 0.0 1 -2.114 180.0 2 0.969 0.0 3 torsion 15 1 1 23 0.583 0.0 1 -1.163 180.0 2 0.141 0.0 3 torsion 15 1 1 27 -4.214 0.0 1 -2.114 180.0 2 0.969 0.0 3 torsion 15 1 1 37 0.583 0.0 1 -1.163 180.0 2 0.141 0.0 3 torsion 17 1 1 21 -4.214 0.0 1 -2.114 180.0 2 0.969 0.0 3 torsion 17 1 1 23 0.583 0.0 1 -1.163 180.0 2 0.141 0.0 3 torsion 17 1 1 27 -4.214 0.0 1 -2.114 180.0 2 0.969 0.0 3 torsion 17 1 1 37 0.583 0.0 1 -1.163 180.0 2 0.141 0.0 3 torsion 21 1 1 21 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 torsion 21 1 1 23 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 torsion 21 1 1 27 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 torsion 21 1 1 37 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 torsion 21 1 1 41 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 torsion 21 1 1 46 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 torsion 21 1 1 47 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 torsion 23 1 1 27 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 torsion 23 1 1 41 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 torsion 23 1 1 46 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 torsion 23 1 1 47 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 torsion 27 1 1 27 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 torsion 27 1 1 37 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 torsion 27 1 1 41 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 torsion 27 1 1 46 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 torsion 27 1 1 47 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 torsion 37 1 1 41 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 torsion 37 1 1 46 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 torsion 37 1 1 47 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 torsion 1 1 5 5 torsion 2 1 5 5 torsion 1 1 7 8 -0.356 0.0 1 -0.174 180.0 2 0.492 0.0 3 torsion 2 1 7 8 0.450 0.0 3 torsion 2 1 9 11 0.314 0.0 3 torsion 10 1 9 11 0.540 0.0 3 torsion 2 1 10 8 0.476 0.0 3 torsion 9 1 10 8 4.478 0.0 1 -2.175 180.0 2 torsion 1 1 15 18 -0.759 0.0 1 -0.282 180.0 2 0.603 0.0 3 torsion 2 1 15 18 0.451 0.0 3 torsion 1 1 17 1 0.925 0.0 1 -0.576 180.0 2 0.677 0.0 3 torsion 1 1 17 17 1.941 0.0 1 -0.836 180.0 2 0.935 0.0 3 torsion 2 1 17 1 0.647 0.0 3 torsion 2 1 17 17 0.558 0.0 3 torsion 1 1 21 22 torsion 1 1 21 23 1.173 0.0 1 0.189 180.0 2 -1.200 0.0 3 torsion 1 1 21 30 -0.553 0.0 3 torsion 2 1 21 22 torsion 2 1 21 23 torsion 2 1 21 30 0.132 0.0 3 torsion 23 1 21 22 torsion 23 1 21 23 1.816 0.0 1 1.222 180.0 2 1.581 0.0 3 torsion 23 1 21 26 5.260 0.0 1 0.820 180.0 2 torsion 37 1 21 22 torsion 37 1 21 23 1.816 0.0 1 1.222 180.0 2 1.581 0.0 3 torsion 1 1 23 21 0.462 180.0 2 torsion 1 1 23 24 torsion 1 1 23 49 4.753 0.0 1 -0.734 180.0 2 torsion 2 1 23 1 torsion 2 1 23 21 torsion 2 1 23 24 torsion 2 1 23 49 torsion 21 1 23 21 -2.365 0.0 1 0.912 180.0 2 -0.850 0.0 3 torsion 21 1 23 24 torsion 21 1 23 49 -1.737 0.0 1 1.251 180.0 2 -3.501 0.0 3 torsion 27 1 23 21 -2.365 0.0 1 0.912 180.0 2 -0.850 0.0 3 torsion 27 1 23 24 torsion 27 1 23 49 -1.737 0.0 1 1.251 180.0 2 -3.501 0.0 3 torsion 1 1 27 28 0.820 180.0 2 torsion 2 1 27 28 torsion 23 1 27 28 torsion 37 1 27 28 torsion 1 1 30 21 -1.220 0.0 1 -0.126 180.0 2 0.422 0.0 3 torsion 29 1 30 21 0.198 0.0 3 torsion 1 1 31 32 0.400 180.0 2 torsion 33 1 31 32 torsion 1 1 36 33 0.300 0.0 3 torsion 2 1 36 33 0.300 0.0 3 torsion 1 1 36 35 torsion 2 1 36 35 0.366 0.0 3 torsion 1 1 37 1 1.740 0.0 1 -0.157 180.0 2 0.279 0.0 3 torsion 1 1 37 38 0.347 0.0 3 torsion 2 1 37 1 0.366 0.0 3 torsion 2 1 37 38 0.261 0.0 3 torsion 21 1 37 1 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 torsion 21 1 37 38 0.347 0.0 3 torsion 27 1 37 1 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 torsion 27 1 37 38 0.347 0.0 3 torsion 1 1 39 38 torsion 1 1 39 40 1.829 0.0 1 0.243 180.0 2 -0.498 0.0 3 torsion 2 1 39 38 torsion 2 1 39 40 0.177 0.0 3 torsion 1 1 41 5 -0.714 0.0 1 torsion 1 1 41 42 torsion 2 1 41 5 -0.480 0.0 3 torsion 2 1 41 42 torsion 1 1 46 47 torsion 1 1 46 48 2.366 0.0 1 -0.262 180.0 2 0.505 0.0 3 torsion 2 1 46 47 torsion 2 1 46 48 0.419 0.0 3 torsion 1 1 47 44 2.366 0.0 1 -0.262 180.0 2 0.505 0.0 3 torsion 1 1 47 46 torsion 1 1 47 47 torsion 2 1 47 44 0.419 0.0 3 torsion 2 1 47 46 torsion 2 1 47 47 torsion 1 1 49 2 0.366 0.0 3 torsion 1 1 49 23 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 torsion 2 1 49 2 0.318 0.0 3 torsion 2 1 49 23 0.464 0.0 3 torsion 1 5 5 5 7.250 180.0 2 torsion 1 5 5 6 7.250 180.0 2 torsion 5 5 5 5 7.250 180.0 2 torsion 5 5 5 6 7.250 180.0 2 torsion 5 5 5 10 7.250 180.0 2 torsion 5 5 5 42 7.250 180.0 2 torsion 5 5 5 43 7.250 180.0 2 torsion 6 5 5 6 7.250 180.0 2 torsion 6 5 5 10 7.250 180.0 2 torsion 6 5 5 42 7.250 180.0 2 torsion 6 5 5 43 7.250 180.0 2 torsion 5 5 10 8 1.682 180.0 2 torsion 6 5 41 1 13.050 180.0 2 torsion 6 5 41 42 13.050 180.0 2 torsion 44 5 41 1 13.050 180.0 2 torsion 44 5 41 42 13.050 180.0 2 torsion 5 5 42 41 7.000 180.0 2 torsion 5 5 42 43 7.000 180.0 2 torsion 5 5 43 42 7.250 180.0 2 torsion 5 5 43 44 7.250 180.0 2 torsion 6 5 42 41 7.000 180.0 2 torsion 6 5 42 43 7.000 180.0 2 torsion 6 5 43 42 7.250 180.0 2 torsion 6 5 43 44 7.250 180.0 2 torsion 6 5 44 24 3.000 180.0 2 torsion 6 5 44 43 3.000 180.0 2 torsion 41 5 44 24 3.000 180.0 2 torsion 41 5 44 43 3.000 180.0 2 torsion 1 17 17 1 -7.414 180.0 2 1.705 0.0 3 torsion 1 21 23 1 2.300 0.0 1 6.089 180.0 2 torsion 1 21 23 24 4.900 180.0 2 torsion 1 21 23 49 2.300 0.0 1 6.089 180.0 2 torsion 22 21 23 1 6.089 180.0 2 torsion 22 21 23 24 4.900 180.0 2 torsion 22 21 23 49 6.089 180.0 2 torsion 29 21 23 1 6.089 180.0 2 torsion 29 21 23 24 4.900 180.0 2 torsion 29 21 23 49 6.089 180.0 2 torsion 1 21 30 1 4.669 0.0 1 5.124 180.0 2 torsion 22 21 30 1 5.124 180.0 2 torsion 29 21 30 1 4.669 0.0 1 5.124 180.0 2 torsion 1 23 49 1 2.859 0.0 1 2.058 180.0 2 -11.266 0.0 3 torsion 1 23 49 2 torsion 21 23 49 1 0.462 180.0 2 torsion 21 23 49 2 torsion 34 35 36 1 torsion 34 35 36 33 torsion 1 39 40 39 7.936 180.0 2 torsion 38 39 40 39 3.900 180.0 2 torsion 1 41 42 5 3.350 180.0 2 torsion 1 41 42 43 3.350 180.0 2 torsion 5 41 42 5 3.350 180.0 2 torsion 5 41 42 43 3.350 180.0 2 torsion 5 42 43 5 6.000 180.0 2 torsion 5 42 43 44 6.000 180.0 2 torsion 41 42 43 5 6.000 180.0 2 torsion 41 42 43 44 6.000 180.0 2 torsion 5 43 44 5 3.050 180.0 2 torsion 5 43 44 24 3.050 180.0 2 torsion 42 43 44 5 3.050 180.0 2 torsion 42 43 44 24 3.050 180.0 2 torsion 24 44 45 6 4.650 180.0 2 torsion 24 44 45 44 4.650 180.0 2 torsion 24 44 45 48 4.650 180.0 2 torsion 47 44 45 6 4.650 180.0 2 torsion 47 44 45 44 4.650 180.0 2 torsion 47 44 45 48 4.650 180.0 2 torsion 24 44 47 1 2.800 180.0 2 torsion 24 44 47 6 3.200 180.0 2 torsion 24 44 47 46 2.800 180.0 2 torsion 24 44 47 47 2.800 180.0 2 torsion 45 44 47 1 2.800 180.0 2 torsion 45 44 47 6 3.200 180.0 2 torsion 45 44 47 46 2.800 180.0 2 torsion 45 44 47 47 2.800 180.0 2 torsion 6 45 48 46 10.000 180.0 2 torsion 44 45 48 46 10.000 180.0 2 torsion 1 46 47 6 10.750 180.0 2 torsion 1 46 47 44 10.750 180.0 2 torsion 6 46 47 1 10.750 180.0 2 torsion 6 46 47 6 7.250 180.0 2 torsion 6 46 47 44 10.750 180.0 2 torsion 48 46 47 1 10.750 180.0 2 torsion 48 46 47 6 10.750 180.0 2 torsion 48 46 47 44 10.750 180.0 2 torsion 1 46 48 45 4.800 180.0 2 torsion 6 46 48 45 4.800 180.0 2 torsion 47 46 48 45 4.800 180.0 2 torsion 1 47 47 6 10.750 180.0 2 torsion 1 47 47 44 10.750 180.0 2 torsion 6 47 47 44 10.750 180.0 2 torsion 44 47 47 44 10.750 180.0 2 ######################################## ## ## ## Atomic Partial Charge Parameters ## ## ## ######################################## charge 1 -0.1800 charge 2 -0.1200 charge 3 -0.0600 charge 4 -0.2400 charge 5 0.0000 charge 6 0.0600 charge 7 0.0000 charge 8 -0.1150 charge 9 -0.2300 charge 10 0.1150 charge 11 -0.1150 charge 12 0.1150 charge 13 0.0000 charge 14 -0.0650 charge 15 -0.0050 charge 16 -0.6830 charge 17 0.4180 charge 18 0.0400 charge 19 0.1450 charge 20 0.2050 charge 21 0.2650 charge 22 0.1263 charge 23 0.5323 charge 24 -0.6351 charge 25 0.4286 charge 26 -0.2057 charge 27 0.0825 charge 28 0.1500 charge 29 -0.5850 charge 30 0.4350 charge 31 -0.7000 charge 32 0.4350 charge 33 -0.4000 charge 34 0.1100 charge 35 0.1400 charge 36 0.1700 charge 37 0.2000 charge 38 0.0300 charge 39 -0.4000 charge 40 -0.7000 charge 41 0.4350 charge 42 0.2000 charge 43 0.1000 charge 44 0.2650 charge 45 0.1000 charge 46 0.3000 charge 47 0.1000 charge 48 0.3650 charge 49 0.1000 charge 50 0.4000 charge 51 0.4650 charge 52 -0.3350 charge 53 -0.4700 charge 54 -0.3350 charge 55 -0.2175 charge 56 0.1550 charge 57 0.2350 charge 58 0.0000 charge 59 0.0600 charge 60 0.1200 charge 61 0.1800 charge 62 -0.0125 charge 63 0.0475 charge 64 0.1075 charge 65 0.1675 charge 66 0.0375 charge 67 0.0975 charge 68 0.1575 charge 69 0.2175 charge 70 -0.9000 charge 71 0.3500 charge 72 0.0200 charge 73 0.0800 charge 74 0.1400 charge 75 0.2000 charge 76 -0.9000 charge 77 0.4000 charge 78 0.1000 charge 79 -0.6600 charge 80 0.0400 charge 81 0.1000 charge 82 0.5000 charge 83 -0.5000 charge 84 -0.7600 charge 85 -0.5000 charge 86 -0.1400 charge 87 0.3800 charge 88 0.3000 charge 89 0.0200 charge 90 -0.1100 charge 91 0.0800 charge 92 -0.0500 charge 93 0.0100 charge 94 0.1420 charge 95 -0.3900 charge 96 -0.5420 charge 97 0.3330 charge 98 0.4200 charge 99 -0.4200 charge 100 -0.4900 charge 101 0.3700 charge 102 0.0600 charge 103 -0.1200 charge 104 -0.0600 charge 105 0.0000 charge 106 0.0600 charge 107 0.5200 charge 108 -0.5300 charge 109 -0.4400 charge 110 0.4500 charge 111 0.7000 charge 112 -0.8000 charge 113 -0.2800 charge 114 -0.2200 charge 115 -0.1600 charge 116 -0.1000 charge 117 0.4500 charge 118 -0.4500 charge 119 0.0000 charge 120 0.4700 charge 121 -0.4700 charge 122 0.0600 charge 123 0.5100 charge 124 -0.4300 charge 125 -0.3300 charge 126 0.1600 charge 127 0.1900 charge 128 0.2200 charge 129 0.2500 charge 130 0.0300 charge 131 0.5400 charge 132 -0.3700 charge 133 0.0200 charge 134 0.0800 charge 135 0.1400 charge 136 0.2000 charge 137 0.0600 charge 138 -0.5600 charge 139 0.4600 charge 140 -0.0800 charge 141 -0.0200 charge 142 0.0400 charge 143 0.1000 charge 144 0.0600 charge 145 -0.4000 charge 146 -0.3000 charge 147 -0.2400 charge 148 -0.2200 charge 149 0.0000 charge 150 0.3500 charge 151 0.3300 charge 152 0.3100 charge 153 0.2900 charge 154 0.1300 charge 155 0.1900 charge 156 0.2500 charge 157 0.3100 charge 158 -0.8000 charge 159 -0.7000 charge 160 0.4600 charge 161 0.4400 charge 162 0.6400 charge 163 0.2000 charge 164 -0.1100 charge 165 0.1900 charge 166 -0.0500 charge 167 0.0750 charge 168 -0.0550 charge 169 0.1300 charge 170 -0.5700 charge 171 0.4200 charge 172 -0.0050 charge 173 0.2950 charge 174 -0.0150 charge 175 0.0150 charge 176 0.3850 charge 177 0.2150 charge 178 -0.4900 charge 179 -0.5400 charge 180 0.4600 charge 181 -0.0500 charge 182 -0.0200 charge 183 0.0400 charge 184 0.1000 charge 185 -0.0900 charge 186 -0.8340 charge 187 0.4170 charge 188 -0.8200 charge 189 0.4100 charge 190 -1.0260 charge 191 0.3420 charge 192 -1.3000 charge 193 0.3000 charge 194 1.0000 charge 195 1.0000 charge 196 1.0000 charge 197 1.0000 charge 198 1.0000 charge 199 2.0000 charge 200 2.0000 charge 201 2.0000 charge 202 2.0000 charge 203 -1.0000 charge 204 -1.0000 charge 205 -1.0000 charge 206 0.0000 charge 207 0.0000 charge 208 0.0000 charge 209 0.0000 charge 210 0.0000 ######################################## ## ## ## Biopolymer Atom Type Conversions ## ## ## ######################################## biotype 1 N "Glycine" 85 biotype 2 CA "Glycine" 73 biotype 3 C "Glycine" 82 biotype 4 HN "Glycine" 88 biotype 5 O "Glycine" 83 biotype 6 HA "Glycine" 6 biotype 7 N "Alanine" 85 biotype 8 CA "Alanine" 74 biotype 9 C "Alanine" 82 biotype 10 HN "Alanine" 88 biotype 11 O "Alanine" 83 biotype 12 HA "Alanine" 6 biotype 13 CB "Alanine" 1 biotype 14 HB "Alanine" 6 biotype 15 N "Valine" 85 biotype 16 CA "Valine" 74 biotype 17 C "Valine" 82 biotype 18 HN "Valine" 88 biotype 19 O "Valine" 83 biotype 20 HA "Valine" 6 biotype 21 CB "Valine" 3 biotype 22 HB "Valine" 6 biotype 23 CG1 "Valine" 1 biotype 24 HG1 "Valine" 6 biotype 25 CG2 "Valine" 1 biotype 26 HG2 "Valine" 6 biotype 27 N "Leucine" 85 biotype 28 CA "Leucine" 74 biotype 29 C "Leucine" 82 biotype 30 HN "Leucine" 88 biotype 31 O "Leucine" 83 biotype 32 HA "Leucine" 6 biotype 33 CB "Leucine" 2 biotype 34 HB "Leucine" 6 biotype 35 CG "Leucine" 3 biotype 36 HG "Leucine" 6 biotype 37 CD1 "Leucine" 1 biotype 38 HD1 "Leucine" 6 biotype 39 CD2 "Leucine" 1 biotype 40 HD2 "Leucine" 6 biotype 41 N "Isoleucine" 85 biotype 42 CA "Isoleucine" 74 biotype 43 C "Isoleucine" 82 biotype 44 HN "Isoleucine" 88 biotype 45 O "Isoleucine" 83 biotype 46 HA "Isoleucine" 6 biotype 47 CB "Isoleucine" 3 biotype 48 HB "Isoleucine" 6 biotype 49 CG1 "Isoleucine" 2 biotype 50 HG1 "Isoleucine" 6 biotype 51 CG2 "Isoleucine" 1 biotype 52 HG2 "Isoleucine" 6 biotype 53 CD "Isoleucine" 1 biotype 54 HD "Isoleucine" 6 biotype 55 N "Serine" 85 biotype 56 CA "Serine" 74 biotype 57 C "Serine" 82 biotype 58 HN "Serine" 88 biotype 59 O "Serine" 83 biotype 60 HA "Serine" 6 biotype 61 CB "Serine" 19 biotype 62 HB "Serine" 6 biotype 63 OG "Serine" 16 biotype 64 HG "Serine" 17 biotype 65 N "Threonine" 85 biotype 66 CA "Threonine" 74 biotype 67 C "Threonine" 82 biotype 68 HN "Threonine" 88 biotype 69 O "Threonine" 83 biotype 70 HA "Threonine" 6 biotype 71 CB "Threonine" 20 biotype 72 HB "Threonine" 6 biotype 73 OG1 "Threonine" 16 biotype 74 HG1 "Threonine" 17 biotype 75 CG2 "Threonine" 1 biotype 76 HG2 "Threonine" 6 biotype 77 N "Cysteine (-SH)" 85 biotype 78 CA "Cysteine (-SH)" 74 biotype 79 C "Cysteine (-SH)" 82 biotype 80 HN "Cysteine (-SH)" 88 biotype 81 O "Cysteine (-SH)" 83 biotype 82 HA "Cysteine (-SH)" 6 biotype 83 CB "Cysteine (-SH)" 59 biotype 84 HB "Cysteine (-SH)" 6 biotype 85 SG "Cysteine (-SH)" 52 biotype 86 HG "Cysteine (-SH)" 56 biotype 87 N "Cystine (-SS-)" 85 biotype 88 CA "Cystine (-SS-)" 74 biotype 89 C "Cystine (-SS-)" 82 biotype 90 HN "Cystine (-SS-)" 88 biotype 91 O "Cystine (-SS-)" 83 biotype 92 HA "Cystine (-SS-)" 6 biotype 93 CB "Cystine (-SS-)" 67 biotype 94 HB "Cystine (-SS-)" 6 biotype 95 SG "Cystine (-SS-)" 55 biotype 96 N "Proline" 86 biotype 97 CA "Proline" 93 biotype 98 C "Proline" 82 biotype 99 O "Proline" 83 biotype 100 HA "Proline" 6 biotype 101 CB "Proline" 2 biotype 102 HB "Proline" 6 biotype 103 CG "Proline" 2 biotype 104 HG "Proline" 6 biotype 105 CD "Proline" 181 biotype 106 HD "Proline" 6 biotype 107 N "Phenylalanine" 85 biotype 108 CA "Phenylalanine" 74 biotype 109 C "Phenylalanine" 82 biotype 110 HN "Phenylalanine" 88 biotype 111 O "Phenylalanine" 83 biotype 112 HA "Phenylalanine" 6 biotype 113 CB "Phenylalanine" 15 biotype 114 HB "Phenylalanine" 6 biotype 115 CG "Phenylalanine" 11 biotype 116 CD "Phenylalanine" 11 biotype 117 HD "Phenylalanine" 12 biotype 118 CE "Phenylalanine" 11 biotype 119 HE "Phenylalanine" 12 biotype 120 CZ "Phenylalanine" 11 biotype 121 HZ "Phenylalanine" 12 biotype 122 N "Tyrosine" 85 biotype 123 CA "Tyrosine" 74 biotype 124 C "Tyrosine" 82 biotype 125 HN "Tyrosine" 88 biotype 126 O "Tyrosine" 83 biotype 127 HA "Tyrosine" 6 biotype 128 CB "Tyrosine" 15 biotype 129 HB "Tyrosine" 6 biotype 130 CG "Tyrosine" 11 biotype 131 CD "Tyrosine" 11 biotype 132 HD "Tyrosine" 12 biotype 133 CE "Tyrosine" 11 biotype 134 HE "Tyrosine" 12 biotype 135 CZ "Tyrosine" 28 biotype 136 OH "Tyrosine" 29 biotype 137 HH "Tyrosine" 30 biotype 138 N "Tryptophan" 85 biotype 139 CA "Tryptophan" 74 biotype 140 C "Tryptophan" 82 biotype 141 HN "Tryptophan" 88 biotype 142 O "Tryptophan" 83 biotype 143 HA "Tryptophan" 6 biotype 144 CB "Tryptophan" 2 biotype 145 HB "Tryptophan" 6 biotype 146 CG "Tryptophan" 167 biotype 147 CD1 "Tryptophan" 11 biotype 148 HD1 "Tryptophan" 12 biotype 149 CD2 "Tryptophan" 168 biotype 150 NE1 "Tryptophan" 170 biotype 151 HE1 "Tryptophan" 171 biotype 152 CE2 "Tryptophan" 169 biotype 153 CE3 "Tryptophan" 11 biotype 154 HE3 "Tryptophan" 12 biotype 155 CZ2 "Tryptophan" 11 biotype 156 HZ2 "Tryptophan" 12 biotype 157 CZ3 "Tryptophan" 11 biotype 158 HZ3 "Tryptophan" 12 biotype 159 CH2 "Tryptophan" 11 biotype 160 HH2 "Tryptophan" 12 biotype 161 N "Histidine (+)" 85 biotype 162 CA "Histidine (+)" 74 biotype 163 C "Histidine (+)" 82 biotype 164 HN "Histidine (+)" 88 biotype 165 O "Histidine (+)" 83 biotype 166 HA "Histidine (+)" 6 biotype 167 CB "Histidine (+)" 172 biotype 168 HB "Histidine (+)" 6 biotype 169 CG "Histidine (+)" 177 biotype 170 ND1 "Histidine (+)" 179 biotype 171 HD1 "Histidine (+)" 180 biotype 172 CD2 "Histidine (+)" 177 biotype 173 HD2 "Histidine (+)" 12 biotype 174 CE1 "Histidine (+)" 176 biotype 175 HE1 "Histidine (+)" 12 biotype 176 NE2 "Histidine (+)" 179 biotype 177 HE2 "Histidine (+)" 180 biotype 178 N "Histidine (HD)" 85 biotype 179 CA "Histidine (HD)" 74 biotype 180 C "Histidine (HD)" 82 biotype 181 HN "Histidine (HD)" 88 biotype 182 O "Histidine (HD)" 83 biotype 183 HA "Histidine (HD)" 6 biotype 184 CB "Histidine (HD)" 172 biotype 185 HB "Histidine (HD)" 6 biotype 186 CG "Histidine (HD)" 175 biotype 187 ND1 "Histidine (HD)" 170 biotype 188 HD1 "Histidine (HD)" 171 biotype 189 CD2 "Histidine (HD)" 174 biotype 190 HD2 "Histidine (HD)" 12 biotype 191 CE1 "Histidine (HD)" 173 biotype 192 HE1 "Histidine (HD)" 12 biotype 193 NE2 "Histidine (HD)" 178 biotype 194 N "Histidine (HE)" 85 biotype 195 CA "Histidine (HE)" 74 biotype 196 C "Histidine (HE)" 82 biotype 197 HN "Histidine (HE)" 88 biotype 198 O "Histidine (HE)" 83 biotype 199 HA "Histidine (HE)" 6 biotype 200 CB "Histidine (HE)" 172 biotype 201 HB "Histidine (HE)" 6 biotype 202 CG "Histidine (HE)" 174 biotype 203 ND1 "Histidine (HE)" 178 biotype 204 CD2 "Histidine (HE)" 175 biotype 205 HD2 "Histidine (HE)" 12 biotype 206 CE1 "Histidine (HE)" 173 biotype 207 HE1 "Histidine (HE)" 12 biotype 208 NE2 "Histidine (HE)" 170 biotype 209 HE2 "Histidine (HE)" 171 biotype 210 N "Aspartic Acid" 85 biotype 211 CA "Aspartic Acid" 74 biotype 212 C "Aspartic Acid" 82 biotype 213 HN "Aspartic Acid" 88 biotype 214 O "Aspartic Acid" 83 biotype 215 HA "Aspartic Acid" 6 biotype 216 CB "Aspartic Acid" 114 biotype 217 HB "Aspartic Acid" 6 biotype 218 CG "Aspartic Acid" 111 biotype 219 OD "Aspartic Acid" 112 biotype 220 N "Asparagine" 85 biotype 221 CA "Asparagine" 74 biotype 222 C "Asparagine" 82 biotype 223 HN "Asparagine" 88 biotype 224 O "Asparagine" 83 biotype 225 HA "Asparagine" 6 biotype 226 CB "Asparagine" 2 biotype 227 HB "Asparagine" 6 biotype 228 CG "Asparagine" 82 biotype 229 OD1 "Asparagine" 83 biotype 230 ND2 "Asparagine" 84 biotype 231 HD2 "Asparagine" 87 biotype 232 N "Glutamic Acid" 85 biotype 233 CA "Glutamic Acid" 74 biotype 234 C "Glutamic Acid" 82 biotype 235 HN "Glutamic Acid" 88 biotype 236 O "Glutamic Acid" 83 biotype 237 HA "Glutamic Acid" 6 biotype 238 CB "Glutamic Acid" 2 biotype 239 HB "Glutamic Acid" 6 biotype 240 CG "Glutamic Acid" 114 biotype 241 HG "Glutamic Acid" 6 biotype 242 CD "Glutamic Acid" 111 biotype 243 OE "Glutamic Acid" 112 biotype 244 N "Glutamine" 85 biotype 245 CA "Glutamine" 74 biotype 246 C "Glutamine" 82 biotype 247 HN "Glutamine" 88 biotype 248 O "Glutamine" 83 biotype 249 HA "Glutamine" 6 biotype 250 CB "Glutamine" 2 biotype 251 HB "Glutamine" 6 biotype 252 CG "Glutamine" 2 biotype 253 HG "Glutamine" 6 biotype 254 CD "Glutamine" 82 biotype 255 OE1 "Glutamine" 83 biotype 256 NE2 "Glutamine" 84 biotype 257 HE2 "Glutamine" 87 biotype 258 N "Methionine" 85 biotype 259 CA "Methionine" 74 biotype 260 C "Methionine" 82 biotype 261 HN "Methionine" 88 biotype 262 O "Methionine" 83 biotype 263 HA "Methionine" 6 biotype 264 CB "Methionine" 2 biotype 265 HB "Methionine" 6 biotype 266 CG "Methionine" 63 biotype 267 HG "Methionine" 6 biotype 268 SD "Methionine" 54 biotype 269 CE "Methionine" 62 biotype 270 HE "Methionine" 6 biotype 271 N "Lysine" 85 biotype 272 CA "Lysine" 74 biotype 273 C "Lysine" 82 biotype 274 HN "Lysine" 88 biotype 275 O "Lysine" 83 biotype 276 HA "Lysine" 6 biotype 277 CB "Lysine" 2 biotype 278 HB "Lysine" 6 biotype 279 CG "Lysine" 2 biotype 280 HG "Lysine" 6 biotype 281 CD "Lysine" 2 biotype 282 HD "Lysine" 6 biotype 283 CE "Lysine" 155 biotype 284 HE "Lysine" 6 biotype 285 NZ "Lysine" 146 biotype 286 HZ "Lysine" 151 biotype 287 N "Arginine" 85 biotype 288 CA "Arginine" 74 biotype 289 C "Arginine" 82 biotype 290 HN "Arginine" 88 biotype 291 O "Arginine" 83 biotype 292 HA "Arginine" 6 biotype 293 CB "Arginine" 2 biotype 294 HB "Arginine" 6 biotype 295 CG "Arginine" 166 biotype 296 HG "Arginine" 6 biotype 297 CD "Arginine" 165 biotype 298 HD "Arginine" 6 biotype 299 NE "Arginine" 159 biotype 300 HE "Arginine" 161 biotype 301 CZ "Arginine" 162 biotype 302 NH "Arginine" 158 biotype 303 HH "Arginine" 160 biotype 304 N "Ornithine" 85 biotype 305 CA "Ornithine" 74 biotype 306 C "Ornithine" 82 biotype 307 HN "Ornithine" 88 biotype 308 O "Ornithine" 83 biotype 309 HA "Ornithine" 6 biotype 310 CB "Ornithine" 2 biotype 311 HB "Ornithine" 6 biotype 312 CG "Ornithine" 2 biotype 313 HG "Ornithine" 6 biotype 314 CD "Ornithine" 155 biotype 315 HD "Ornithine" 6 biotype 316 NE "Ornithine" 146 biotype 317 HE "Ornithine" 151 biotype 318 N "MethylAlanine (AIB)" 85 biotype 319 CA "MethylAlanine (AIB)" 75 biotype 320 C "MethylAlanine (AIB)" 82 biotype 321 HN "MethylAlanine (AIB)" 88 biotype 322 O "MethylAlanine (AIB)" 83 biotype 323 CB "MethylAlanine (AIB)" 1 biotype 324 HB "MethylAlanine (AIB)" 6 biotype 325 N "Pyroglutamic Acid" 85 biotype 326 CA "Pyroglutamic Acid" 74 biotype 327 C "Pyroglutamic Acid" 82 biotype 328 HN "Pyroglutamic Acid" 88 biotype 329 O "Pyroglutamic Acid" 83 biotype 330 HA "Pyroglutamic Acid" 6 biotype 331 CB "Pyroglutamic Acid" 2 biotype 332 HB "Pyroglutamic Acid" 6 biotype 333 CG "Pyroglutamic Acid" 2 biotype 334 HG "Pyroglutamic Acid" 6 biotype 335 CD "Pyroglutamic Acid" 82 biotype 336 OE "Pyroglutamic Acid" 83 biotype 337 C "Formyl N-Terminus" 82 biotype 338 H "Formyl N-Terminus" 119 biotype 339 O "Formyl N-Terminus" 83 biotype 340 CH3 "Acetyl N-Terminus" 1 biotype 341 H "Acetyl N-Terminus" 6 biotype 342 C "Acetyl N-Terminus" 82 biotype 343 O "Acetyl N-Terminus" 83 biotype 344 N "Amide C-Terminus" 84 biotype 345 HN "Amide C-Terminus" 87 biotype 346 N "N-MeAmide C-Terminus" 85 biotype 347 HN "N-MeAmide C-Terminus" 88 biotype 348 CH3 "N-MeAmide C-Terminus" 89 biotype 349 H "N-MeAmide C-Terminus" 6 biotype 350 N "N-Terminal GLY" 146 biotype 351 CA "N-Terminal GLY" 155 biotype 352 C "N-Terminal GLY" 82 biotype 353 HN "N-Terminal GLY" 151 biotype 354 O "N-Terminal GLY" 83 biotype 355 HA "N-Terminal GLY" 6 biotype 356 N "N-Terminal ALA" 146 biotype 357 CA "N-Terminal ALA" 156 biotype 358 C "N-Terminal ALA" 82 biotype 359 HN "N-Terminal ALA" 151 biotype 360 O "N-Terminal ALA" 83 biotype 361 HA "N-Terminal ALA" 6 biotype 362 N "N-Terminal VAL" 146 biotype 363 CA "N-Terminal VAL" 156 biotype 364 C "N-Terminal VAL" 82 biotype 365 HN "N-Terminal VAL" 151 biotype 366 O "N-Terminal VAL" 83 biotype 367 HA "N-Terminal VAL" 6 biotype 368 N "N-Terminal LEU" 146 biotype 369 CA "N-Terminal LEU" 156 biotype 370 C "N-Terminal LEU" 82 biotype 371 HN "N-Terminal LEU" 151 biotype 372 O "N-Terminal LEU" 83 biotype 373 HA "N-Terminal LEU" 6 biotype 374 N "N-Terminal ILE" 146 biotype 375 CA "N-Terminal ILE" 156 biotype 376 C "N-Terminal ILE" 82 biotype 377 HN "N-Terminal ILE" 151 biotype 378 O "N-Terminal ILE" 83 biotype 379 HA "N-Terminal ILE" 6 biotype 380 N "N-Terminal SER" 146 biotype 381 CA "N-Terminal SER" 156 biotype 382 C "N-Terminal SER" 82 biotype 383 HN "N-Terminal SER" 151 biotype 384 O "N-Terminal SER" 83 biotype 385 HA "N-Terminal SER" 6 biotype 386 N "N-Terminal THR" 146 biotype 387 CA "N-Terminal THR" 156 biotype 388 C "N-Terminal THR" 82 biotype 389 HN "N-Terminal THR" 151 biotype 390 O "N-Terminal THR" 83 biotype 391 HA "N-Terminal THR" 6 biotype 392 N "N-Terminal CYS (-SH)" 146 biotype 393 CA "N-Terminal CYS (-SH)" 156 biotype 394 C "N-Terminal CYS (-SH)" 82 biotype 395 HN "N-Terminal CYS (-SH)" 151 biotype 396 O "N-Terminal CYS (-SH)" 83 biotype 397 HA "N-Terminal CYS (-SH)" 6 biotype 398 N "N-Terminal CYS (-SS)" 146 biotype 399 CA "N-Terminal CYS (-SS)" 156 biotype 400 C "N-Terminal CYS (-SS)" 82 biotype 401 HN "N-Terminal CYS (-SS)" 151 biotype 402 O "N-Terminal CYS (-SS)" 83 biotype 403 HA "N-Terminal CYS (-SS)" 6 biotype 404 N "N-Terminal PRO" 147 biotype 405 CA "N-Terminal PRO" 156 biotype 406 C "N-Terminal PRO" 82 biotype 407 HN "N-Terminal PRO" 152 biotype 408 O "N-Terminal PRO" 83 biotype 409 HA "N-Terminal PRO" 6 biotype 410 CD "N-Terminal PRO" 155 biotype 411 HD "N-Terminal PRO" 6 biotype 412 N "N-Terminal PHE" 146 biotype 413 CA "N-Terminal PHE" 156 biotype 414 C "N-Terminal PHE" 82 biotype 415 HN "N-Terminal PHE" 151 biotype 416 O "N-Terminal PHE" 83 biotype 417 HA "N-Terminal PHE" 6 biotype 418 N "N-Terminal TYR" 146 biotype 419 CA "N-Terminal TYR" 156 biotype 420 C "N-Terminal TYR" 82 biotype 421 HN "N-Terminal TYR" 151 biotype 422 O "N-Terminal TYR" 83 biotype 423 HA "N-Terminal TYR" 6 biotype 424 N "N-Terminal TRP" 146 biotype 425 CA "N-Terminal TRP" 156 biotype 426 C "N-Terminal TRP" 82 biotype 427 HN "N-Terminal TRP" 151 biotype 428 O "N-Terminal TRP" 83 biotype 429 HA "N-Terminal TRP" 6 biotype 430 N "N-Terminal HIS (+)" 146 biotype 431 CA "N-Terminal HIS (+)" 156 biotype 432 C "N-Terminal HIS (+)" 82 biotype 433 HN "N-Terminal HIS (+)" 151 biotype 434 O "N-Terminal HIS (+)" 83 biotype 435 HA "N-Terminal HIS (+)" 6 biotype 436 N "N-Terminal HIS (HD)" 146 biotype 437 CA "N-Terminal HIS (HD)" 156 biotype 438 C "N-Terminal HIS (HD)" 82 biotype 439 HN "N-Terminal HIS (HD)" 151 biotype 440 O "N-Terminal HIS (HD)" 83 biotype 441 HA "N-Terminal HIS (HD)" 6 biotype 442 N "N-Terminal HIS (HE)" 146 biotype 443 CA "N-Terminal HIS (HE)" 156 biotype 444 C "N-Terminal HIS (HE)" 82 biotype 445 HN "N-Terminal HIS (HE)" 151 biotype 446 O "N-Terminal HIS (HE)" 83 biotype 447 HA "N-Terminal HIS (HE)" 6 biotype 448 N "N-Terminal ASP" 146 biotype 449 CA "N-Terminal ASP" 156 biotype 450 C "N-Terminal ASP" 82 biotype 451 HN "N-Terminal ASP" 151 biotype 452 O "N-Terminal ASP" 83 biotype 453 HA "N-Terminal ASP" 6 biotype 454 N "N-Terminal ASN" 146 biotype 455 CA "N-Terminal ASN" 156 biotype 456 C "N-Terminal ASN" 82 biotype 457 HN "N-Terminal ASN" 151 biotype 458 O "N-Terminal ASN" 83 biotype 459 HA "N-Terminal ASN" 6 biotype 460 N "N-Terminal GLU" 146 biotype 461 CA "N-Terminal GLU" 156 biotype 462 C "N-Terminal GLU" 82 biotype 463 HN "N-Terminal GLU" 151 biotype 464 O "N-Terminal GLU" 83 biotype 465 HA "N-Terminal GLU" 6 biotype 466 N "N-Terminal GLN" 146 biotype 467 CA "N-Terminal GLN" 156 biotype 468 C "N-Terminal GLN" 82 biotype 469 HN "N-Terminal GLN" 151 biotype 470 O "N-Terminal GLN" 83 biotype 471 HA "N-Terminal GLN" 6 biotype 472 N "N-Terminal MET" 146 biotype 473 CA "N-Terminal MET" 156 biotype 474 C "N-Terminal MET" 82 biotype 475 HN "N-Terminal MET" 151 biotype 476 O "N-Terminal MET" 83 biotype 477 HA "N-Terminal MET" 6 biotype 478 N "N-Terminal LYS" 146 biotype 479 CA "N-Terminal LYS" 156 biotype 480 C "N-Terminal LYS" 82 biotype 481 HN "N-Terminal LYS" 151 biotype 482 O "N-Terminal LYS" 83 biotype 483 HA "N-Terminal LYS" 6 biotype 484 N "N-Terminal ARG" 146 biotype 485 CA "N-Terminal ARG" 156 biotype 486 C "N-Terminal ARG" 82 biotype 487 HN "N-Terminal ARG" 151 biotype 488 O "N-Terminal ARG" 83 biotype 489 HA "N-Terminal ARG" 6 biotype 490 N "N-Terminal ORN" 146 biotype 491 CA "N-Terminal ORN" 156 biotype 492 C "N-Terminal ORN" 82 biotype 493 HN "N-Terminal ORN" 151 biotype 494 O "N-Terminal ORN" 83 biotype 495 HA "N-Terminal ORN" 6 biotype 496 N "N-Terminal AIB" 146 biotype 497 CA "N-Terminal AIB" 157 biotype 498 C "N-Terminal AIB" 82 biotype 499 HN "N-Terminal AIB" 151 biotype 500 O "N-Terminal AIB" 83 biotype 501 N "C-Terminal GLY" 85 biotype 502 CA "C-Terminal GLY" 182 biotype 503 C "C-Terminal GLY" 111 biotype 504 HN "C-Terminal GLY" 88 biotype 505 OXT "C-Terminal GLY" 112 biotype 506 HA "C-Terminal GLY" 6 biotype 507 N "C-Terminal ALA" 85 biotype 508 CA "C-Terminal ALA" 183 biotype 509 C "C-Terminal ALA" 111 biotype 510 HN "C-Terminal ALA" 88 biotype 511 OXT "C-Terminal ALA" 112 biotype 512 HA "C-Terminal ALA" 6 biotype 513 N "C-Terminal VAL" 85 biotype 514 CA "C-Terminal VAL" 183 biotype 515 C "C-Terminal VAL" 111 biotype 516 HN "C-Terminal VAL" 88 biotype 517 OXT "C-Terminal VAL" 112 biotype 518 HA "C-Terminal VAL" 6 biotype 519 N "C-Terminal LEU" 85 biotype 520 CA "C-Terminal LEU" 183 biotype 521 C "C-Terminal LEU" 111 biotype 522 HN "C-Terminal LEU" 88 biotype 523 OXT "C-Terminal LEU" 112 biotype 524 HA "C-Terminal LEU" 6 biotype 525 N "C-Terminal ILE" 85 biotype 526 CA "C-Terminal ILE" 183 biotype 527 C "C-Terminal ILE" 111 biotype 528 HN "C-Terminal ILE" 88 biotype 529 OXT "C-Terminal ILE" 112 biotype 530 HA "C-Terminal ILE" 6 biotype 531 N "C-Terminal SER" 85 biotype 532 CA "C-Terminal SER" 183 biotype 533 C "C-Terminal SER" 111 biotype 534 HN "C-Terminal SER" 88 biotype 535 OXT "C-Terminal SER" 112 biotype 536 HA "C-Terminal SER" 6 biotype 537 N "C-Terminal THR" 85 biotype 538 CA "C-Terminal THR" 183 biotype 539 C "C-Terminal THR" 111 biotype 540 HN "C-Terminal THR" 88 biotype 541 OXT "C-Terminal THR" 112 biotype 542 HA "C-Terminal THR" 6 biotype 543 N "C-Terminal CYS (-SH)" 85 biotype 544 CA "C-Terminal CYS (-SH)" 183 biotype 545 C "C-Terminal CYS (-SH)" 111 biotype 546 HN "C-Terminal CYS (-SH)" 88 biotype 547 OXT "C-Terminal CYS (-SH)" 112 biotype 548 HA "C-Terminal CYS (-SH)" 6 biotype 549 N "C-Terminal CYS (-SS)" 85 biotype 550 CA "C-Terminal CYS (-SS)" 183 biotype 551 C "C-Terminal CYS (-SS)" 111 biotype 552 HN "C-Terminal CYS (-SS)" 88 biotype 553 OXT "C-Terminal CYS (-SS)" 112 biotype 554 HA "C-Terminal CYS (-SS)" 6 biotype 555 N "C-Terminal PRO" 86 biotype 556 CA "C-Terminal PRO" 185 biotype 557 C "C-Terminal PRO" 111 biotype 558 OXT "C-Terminal PRO" 112 biotype 559 HA "C-Terminal PRO" 6 biotype 560 N "C-Terminal PHE" 85 biotype 561 CA "C-Terminal PHE" 183 biotype 562 C "C-Terminal PHE" 111 biotype 563 HN "C-Terminal PHE" 88 biotype 564 OXT "C-Terminal PHE" 112 biotype 565 HA "C-Terminal PHE" 6 biotype 566 N "C-Terminal TYR" 85 biotype 567 CA "C-Terminal TYR" 183 biotype 568 C "C-Terminal TYR" 111 biotype 569 HN "C-Terminal TYR" 88 biotype 570 OXT "C-Terminal TYR" 112 biotype 571 HA "C-Terminal TYR" 6 biotype 572 N "C-Terminal TRP" 85 biotype 573 CA "C-Terminal TRP" 183 biotype 574 C "C-Terminal TRP" 111 biotype 575 HN "C-Terminal TRP" 88 biotype 576 OXT "C-Terminal TRP" 112 biotype 577 HA "C-Terminal TRP" 6 biotype 578 N "C-Terminal HIS (+)" 85 biotype 579 CA "C-Terminal HIS (+)" 183 biotype 580 C "C-Terminal HIS (+)" 111 biotype 581 HN "C-Terminal HIS (+)" 88 biotype 582 OXT "C-Terminal HIS (+)" 112 biotype 583 HA "C-Terminal HIS (+)" 6 biotype 584 N "C-Terminal HIS (HD)" 85 biotype 585 CA "C-Terminal HIS (HD)" 183 biotype 586 C "C-Terminal HIS (HD)" 111 biotype 587 HN "C-Terminal HIS (HD)" 88 biotype 588 OXT "C-Terminal HIS (HD)" 112 biotype 589 HA "C-Terminal HIS (HD)" 6 biotype 590 N "C-Terminal HIS (HE)" 85 biotype 591 CA "C-Terminal HIS (HE)" 183 biotype 592 C "C-Terminal HIS (HE)" 111 biotype 593 HN "C-Terminal HIS (HE)" 88 biotype 594 OXT "C-Terminal HIS (HE)" 112 biotype 595 HA "C-Terminal HIS (HE)" 6 biotype 596 N "C-Terminal ASP" 85 biotype 597 CA "C-Terminal ASP" 183 biotype 598 C "C-Terminal ASP" 111 biotype 599 HN "C-Terminal ASP" 88 biotype 600 OXT "C-Terminal ASP" 112 biotype 601 HA "C-Terminal ASP" 6 biotype 602 N "C-Terminal ASN" 85 biotype 603 CA "C-Terminal ASN" 183 biotype 604 C "C-Terminal ASN" 111 biotype 605 HN "C-Terminal ASN" 88 biotype 606 OXT "C-Terminal ASN" 112 biotype 607 HA "C-Terminal ASN" 6 biotype 608 N "C-Terminal GLU" 85 biotype 609 CA "C-Terminal GLU" 183 biotype 610 C "C-Terminal GLU" 111 biotype 611 HN "C-Terminal GLU" 88 biotype 612 OXT "C-Terminal GLU" 112 biotype 613 HA "C-Terminal GLU" 6 biotype 614 N "C-Terminal GLN" 85 biotype 615 CA "C-Terminal GLN" 183 biotype 616 C "C-Terminal GLN" 111 biotype 617 HN "C-Terminal GLN" 88 biotype 618 OXT "C-Terminal GLN" 112 biotype 619 HA "C-Terminal GLN" 6 biotype 620 N "C-Terminal MET" 85 biotype 621 CA "C-Terminal MET" 183 biotype 622 C "C-Terminal MET" 111 biotype 623 HN "C-Terminal MET" 88 biotype 624 OXT "C-Terminal MET" 112 biotype 625 HA "C-Terminal MET" 6 biotype 626 N "C-Terminal LYS" 85 biotype 627 CA "C-Terminal LYS" 183 biotype 628 C "C-Terminal LYS" 111 biotype 629 HN "C-Terminal LYS" 88 biotype 630 OXT "C-Terminal LYS" 112 biotype 631 HA "C-Terminal LYS" 6 biotype 632 N "C-Terminal ARG" 85 biotype 633 CA "C-Terminal ARG" 183 biotype 634 C "C-Terminal ARG" 111 biotype 635 HN "C-Terminal ARG" 88 biotype 636 OXT "C-Terminal ARG" 112 biotype 637 HA "C-Terminal ARG" 6 biotype 638 N "C-Terminal ORN" 85 biotype 639 CA "C-Terminal ORN" 183 biotype 640 C "C-Terminal ORN" 111 biotype 641 HN "C-Terminal ORN" 88 biotype 642 OXT "C-Terminal ORN" 112 biotype 643 HA "C-Terminal ORN" 6 biotype 644 N "C-Terminal AIB" 85 biotype 645 CA "C-Terminal AIB" 184 biotype 646 C "C-Terminal AIB" 111 biotype 647 HN "C-Terminal AIB" 88 biotype 648 OXT "C-Terminal AIB" 112