############################## ## ## ## Force Field Definition ## ## ## ############################## forcefield OPLS-AA/L vdwtype LENNARD-JONES radiusrule GEOMETRIC radiustype SIGMA radiussize DIAMETER epsilonrule GEOMETRIC torsionunit 0.5 imptorunit 0.5 vdw-14-scale 2.0 chg-14-scale 2.0 dielectric 1.0 ############################# ## ## ## Literature References ## ## ## ############################# G. A. Kaminsky, R. A. Friesner, J. Tirado-Rives and W. L. Jorgensen, "Evaluation and Reparametrization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides", J. Phys. Chem. B, 105, 6474-6487 (2001) 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) The original version of this parameter file was developed in the group of Prof. Karl F. Freed, Department of Chemistry, University of Chicago by modifying the TINKER OPLS-AA parameters as per the Kaminsky, et al. article cited above Some 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. These values have been updated in the TINKER version based on subsequent publications from the Jorgensen Lab. ############################# ## ## ## 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 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 30 N3 "NH4+ Ammonium" 7 14.007 4 atom 124 30 N3 "RNH3+ Ammonium" 7 14.007 4 atom 125 30 N3 "R2NH2+ Ammonium" 7 14.007 4 atom 126 30 N3 "R3NH+ Ammonium" 7 14.007 4 atom 127 30 N3 "R4N+ Ammonium" 7 14.007 4 atom 128 31 H3 "NH4+ Ammonium" 1 1.008 1 atom 129 31 H3 "RNH3+ Ammonium" 1 1.008 1 atom 130 31 H3 "R2NH2+ Ammonium" 1 1.008 1 atom 131 31 H3 "R3NH+ Ammonium" 1 1.008 1 atom 132 1 CT "CH3NH3+ Ammonium" 6 12.000 4 atom 133 1 CT "RCH2NH3+ Ammonium" 6 12.000 4 atom 134 1 CT "R2CHNH3+ Ammonium" 6 12.000 4 atom 135 1 CT "R3CNH3+ Ammonium" 6 12.000 4 atom 136 32 N2 "NH2 Guanidinium" 7 14.007 3 atom 137 32 N2 "NHR Guanidinium" 7 14.007 3 atom 138 31 H3 "NH2 Guanidinium" 1 1.008 1 atom 139 31 H3 "NHR Guanidinium" 1 1.008 1 atom 140 33 CA "C+ Guanidinium" 6 12.000 3 atom 141 1 CT "CH3 Me Guanidinium" 6 12.000 4 atom 142 1 CT "CH3 Et Guanidinium" 6 12.000 4 atom 143 1 CT "CH2 Et Guanidinium" 6 12.000 4 atom 144 1 CT "CH2 ARG CG" 6 12.000 4 atom 145 34 C* "C TRP CG" 6 12.000 3 atom 146 35 CB "C TRP CD2" 6 12.000 3 atom 147 36 CN "C TRP CE2" 6 12.000 3 atom 148 37 NA "NH TRP NE1 & HID/E" 7 14.007 3 atom 149 24 H "HN TRP HE1 & HID/E" 1 1.008 1 atom 150 1 CT "CH2 HIS CB" 6 12.000 4 atom 151 38 CP "CH HID/HIE CE1" 6 12.000 3 atom 152 39 CV "C HID CD2 & HIE CG" 6 12.000 3 atom 153 40 CW "C HID CG & HIE CD2" 6 12.000 3 atom 154 38 CP "CH HIP CE1" 6 12.000 3 atom 155 40 CW "C HIP CG & CD2" 6 12.000 3 atom 156 41 NB "N HID NE2 & HIE ND1" 7 14.007 2 atom 157 37 NA "NH HIP ND1 & NE2" 7 14.007 3 atom 158 24 H "HN HIP ND1 & NE2" 1 1.008 1 atom 159 42 CT "CH2 PRO CD" 6 12.000 4 atom 160 1 CT "CH2 C-term GLY CA" 6 12.000 4 atom 161 1 CT "CH C-term ALA CA" 6 12.000 4 atom 162 1 CT "C C-term AIB CA" 6 12.000 4 atom 163 1 CT "CH C-term PRO CA" 6 12.000 4 atom 164 43 OW "O Water (TIP3P)" 8 15.999 2 atom 165 44 HW "H Water (TIP3P)" 1 1.008 1 atom 166 45 OW "O Water (SPC)" 8 15.999 2 atom 167 44 HW "H Water (SPC)" 1 1.008 1 atom 168 46 NT "N Ammonia" 7 14.007 3 atom 169 20 H2 "H Ammonia" 1 1.008 1 atom 170 47 O- "O- Hydroxide Ion" 8 15.999 1 atom 171 8 HO "H Hydroxide Ion" 1 1.008 1 atom 172 48 Li+ "Li+ Lithium Ion" 3 6.941 0 atom 173 49 Na+ "Na+ Sodium Ion" 11 22.990 0 atom 174 50 K+ "K+ Potassium Ion" 19 39.098 0 atom 175 51 Rb+ "Rb+ Rubidium Ion" 37 85.468 0 atom 176 52 Cs+ "Cs+ Cesium Ion" 55 132.905 0 atom 177 53 Mg+ "Mg+2 Magnesium Ion" 12 24.305 0 atom 178 54 Ca+ "Ca+2 Calcium Ion" 20 40.078 0 atom 179 55 Sr+ "Sr+2 Strontium Ion" 38 87.620 0 atom 180 56 Ba+ "Ba+2 Barium Ion" 56 137.327 0 atom 181 57 F- "F- Fluoride Ion" 9 18.998 0 atom 182 58 Cl- "Cl- Chloride Ion" 17 35.453 0 atom 183 59 Br- "Br- Bromide Ion" 35 79.904 0 atom 184 60 He "Helium Atom" 2 4.003 0 atom 185 61 Ne "Neon Atom" 10 20.179 0 atom 186 62 Ar "Argon Atom" 18 39.948 0 atom 187 63 Kr "Krypton Atom" 36 83.800 0 atom 188 64 Xe "Xenon Atom" 54 131.300 0 atom 189 65 CT "CB of Serine" 6 12.000 4 atom 190 66 CT "CB of Cysteine" 6 12.000 4 atom 191 67 CT "CB of Asparagine" 6 12.000 4 atom 192 68 CT "CB of Glutamine" 6 12.000 4 atom 193 69 CT "CB of Leucine" 6 12.000 4 atom 194 69 CT "CB of Valine" 6 12.000 4 atom 195 70 CT "CB of Isoleucine" 6 12.000 4 atom 196 71 CT "CB of Methionine" 6 12.000 4 atom 197 72 CT "CB of Tryptophan" 6 12.000 4 atom 198 73 CT "CB of Aspartic Acid" 6 12.000 4 atom 199 74 CT "CB of Glutamic Acid" 6 12.000 4 atom 200 75 CT "CB of Lysine" 6 12.000 4 atom 201 76 CT "CB of Histidine (+)" 6 12.000 4 atom 202 77 CT "CB of Arginine" 6 12.000 4 ################################ ## ## ## 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 3.6000 0.4250 vdw 16 3.7000 0.2500 vdw 17 3.6000 0.3550 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 3.2500 0.1700 vdw 31 0.0000 0.0000 vdw 32 3.2500 0.1700 vdw 33 2.2500 0.0500 vdw 34 3.5500 0.0700 vdw 35 3.5500 0.0700 vdw 36 3.5500 0.0700 vdw 37 3.2500 0.1700 vdw 38 3.5500 0.0700 vdw 39 3.5500 0.0700 vdw 40 3.5500 0.0700 vdw 41 3.2500 0.1700 vdw 42 3.5000 0.0660 vdw 43 3.1507 0.1521 vdw 44 0.0000 0.0000 vdw 45 3.1656 0.1554 vdw 46 3.3600 0.2100 vdw 47 3.2000 0.2500 vdw 48 2.1265 0.0183 vdw 49 3.3304 0.0028 vdw 50 4.9346 0.0003 vdw 51 5.6218 0.0002 vdw 52 6.7160 0.0001 vdw 53 1.6445 0.8750 vdw 54 2.4120 0.4497 vdw 55 3.1027 0.1182 vdw 56 3.8166 0.0471 vdw 57 2.7330 0.7200 vdw 58 4.4172 0.1180 vdw 59 4.6238 0.0900 vdw 60 2.5560 0.0200 vdw 61 2.7800 0.0690 vdw 62 3.4010 0.2339 vdw 63 3.6240 0.3170 vdw 64 3.9350 0.4330 vdw 65 3.5000 0.0660 vdw 66 3.5000 0.0660 vdw 67 3.5000 0.0660 vdw 68 3.5000 0.0660 vdw 69 3.5000 0.0660 vdw 70 3.5000 0.0660 vdw 71 3.5000 0.0660 vdw 72 3.5000 0.0660 vdw 73 3.5000 0.0660 vdw 74 3.5000 0.0660 vdw 75 3.5000 0.0660 vdw 76 3.5000 0.0660 vdw 77 3.5000 0.0660 ################################## ## ## ## Bond Stretching Parameters ## ## ## ################################## bond 1 1 268.00 1.5290 bond 1 2 340.00 1.0900 bond 1 5 317.00 1.5100 bond 1 7 320.00 1.4100 bond 1 15 222.00 1.8100 bond 1 17 222.00 1.8100 bond 1 21 317.00 1.5220 bond 1 23 337.00 1.4490 bond 1 27 317.00 1.5220 bond 1 30 367.00 1.4710 bond 1 32 337.00 1.4630 bond 1 34 317.00 1.4950 bond 1 39 317.00 1.5040 bond 1 40 317.00 1.5040 bond 1 42 268.00 1.5290 bond 1 65 268.00 1.5290 bond 1 66 268.00 1.5290 bond 1 67 268.00 1.5290 bond 1 68 268.00 1.5290 bond 1 69 268.00 1.5290 bond 1 70 268.00 1.5290 bond 1 71 268.00 1.5290 bond 1 72 268.00 1.5290 bond 1 73 268.00 1.5290 bond 1 74 268.00 1.5290 bond 1 75 268.00 1.5290 bond 1 76 268.00 1.5290 bond 1 77 268.00 1.5290 bond 2 42 340.00 1.0900 bond 2 65 340.00 1.0900 bond 2 66 340.00 1.0900 bond 2 67 340.00 1.0900 bond 2 68 340.00 1.0900 bond 2 69 340.00 1.0900 bond 2 70 340.00 1.0900 bond 2 71 340.00 1.0900 bond 2 72 340.00 1.0900 bond 2 73 340.00 1.0900 bond 2 74 340.00 1.0900 bond 2 75 340.00 1.0900 bond 2 76 340.00 1.0900 bond 2 77 340.00 1.0900 bond 5 5 469.00 1.4000 bond 5 6 367.00 1.0800 bond 5 10 450.00 1.3640 bond 5 34 546.00 1.3520 bond 5 35 469.00 1.4000 bond 5 36 469.00 1.4000 bond 5 37 427.00 1.3810 bond 6 38 367.00 1.0800 bond 6 39 367.00 1.0800 bond 6 40 367.00 1.0800 bond 7 8 553.00 0.9450 bond 7 65 320.00 1.4100 bond 8 10 553.00 0.9450 bond 15 18 274.00 1.3360 bond 15 66 222.00 1.8100 bond 17 17 166.00 2.0380 bond 21 22 570.00 1.2290 bond 21 23 490.00 1.3350 bond 21 29 340.00 1.0900 bond 21 67 317.00 1.5220 bond 23 24 434.00 1.0100 bond 23 42 337.00 1.4490 bond 24 37 434.00 1.0100 bond 27 28 656.00 1.2500 bond 27 73 317.00 1.5220 bond 30 31 434.00 1.0100 bond 31 32 434.00 1.0100 bond 32 33 481.00 1.3400 bond 34 35 388.00 1.4590 bond 34 72 317.00 1.4950 bond 35 36 447.00 1.4190 bond 36 37 428.00 1.3800 bond 37 38 477.00 1.3430 bond 37 40 427.00 1.3810 bond 38 41 488.00 1.3350 bond 39 40 518.00 1.3710 bond 39 41 410.00 1.3940 bond 40 40 518.00 1.3710 bond 40 76 317.00 1.5040 bond 43 44 529.60 0.9572 bond 44 45 527.20 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 80.00 111.20 angle 1 1 32 80.00 111.20 angle 1 1 34 63.00 115.60 angle 1 1 39 63.00 114.00 angle 1 1 40 63.00 114.00 angle 1 1 42 58.35 112.70 angle 1 1 69 58.35 112.70 angle 1 1 70 58.35 112.70 angle 1 1 75 58.35 112.70 angle 1 1 77 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 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 30 35.00 109.50 angle 2 1 32 35.00 109.50 angle 2 1 34 35.00 109.50 angle 2 1 39 35.00 109.50 angle 2 1 40 35.00 109.50 angle 2 1 42 37.50 110.70 angle 2 1 65 37.50 110.70 angle 2 1 66 37.50 110.70 angle 2 1 67 37.50 110.70 angle 2 1 68 37.50 110.70 angle 2 1 69 37.50 110.70 angle 2 1 70 37.50 110.70 angle 2 1 71 37.50 110.70 angle 2 1 72 37.50 110.70 angle 2 1 73 37.50 110.70 angle 2 1 74 37.50 110.70 angle 2 1 75 37.50 110.70 angle 2 1 76 37.50 110.70 angle 2 1 77 37.50 110.70 angle 17 1 71 50.00 114.70 angle 21 1 23 63.00 110.10 angle 21 1 30 80.00 111.20 angle 21 1 65 63.00 111.10 angle 21 1 66 63.00 111.10 angle 21 1 67 63.00 111.10 angle 21 1 68 63.00 111.10 angle 21 1 69 63.00 111.10 angle 21 1 70 63.00 111.10 angle 21 1 71 63.00 111.10 angle 21 1 72 63.00 111.10 angle 21 1 73 63.00 111.10 angle 21 1 74 63.00 111.10 angle 21 1 75 63.00 111.10 angle 21 1 76 63.00 111.10 angle 21 1 77 63.00 111.10 angle 23 1 27 63.00 110.10 angle 23 1 65 80.00 109.70 angle 23 1 66 80.00 109.70 angle 23 1 67 80.00 109.70 angle 23 1 68 80.00 109.70 angle 23 1 69 80.00 109.70 angle 23 1 70 80.00 109.70 angle 23 1 71 80.00 109.70 angle 23 1 72 80.00 109.70 angle 23 1 73 80.00 109.70 angle 23 1 74 80.00 109.70 angle 23 1 75 80.00 109.70 angle 23 1 76 80.00 109.70 angle 23 1 77 80.00 109.70 angle 27 1 30 80.00 111.20 angle 27 1 65 63.00 111.10 angle 27 1 66 63.00 111.10 angle 27 1 67 63.00 111.10 angle 27 1 68 63.00 111.10 angle 27 1 69 63.00 111.10 angle 27 1 70 63.00 111.10 angle 27 1 71 63.00 111.10 angle 27 1 72 63.00 111.10 angle 27 1 73 63.00 111.10 angle 27 1 74 63.00 111.10 angle 27 1 74 63.00 111.10 angle 27 1 75 63.00 111.10 angle 27 1 76 63.00 111.10 angle 27 1 77 63.00 111.10 angle 30 1 65 80.00 111.20 angle 30 1 66 80.00 111.20 angle 30 1 67 80.00 111.20 angle 30 1 68 80.00 111.20 angle 30 1 69 80.00 111.20 angle 30 1 70 80.00 111.20 angle 30 1 71 80.00 111.20 angle 30 1 72 80.00 111.20 angle 30 1 73 80.00 111.20 angle 30 1 74 80.00 111.20 angle 30 1 75 80.00 111.20 angle 30 1 76 80.00 111.20 angle 30 1 77 80.00 111.20 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 35 63.00 120.00 angle 5 5 36 85.00 120.00 angle 6 5 34 35.00 120.00 angle 6 5 35 35.00 120.00 angle 6 5 36 35.00 120.00 angle 6 5 37 35.00 121.60 angle 34 5 37 70.00 108.70 angle 1 7 8 55.00 108.50 angle 8 7 65 55.00 108.50 angle 5 10 8 35.00 113.00 angle 1 15 18 44.00 96.00 angle 18 15 66 44.00 96.00 angle 1 17 1 62.00 98.90 angle 1 17 17 68.00 103.70 angle 1 21 22 80.00 120.40 angle 1 21 23 70.00 116.60 angle 22 21 23 80.00 122.90 angle 22 21 29 35.00 120.00 angle 22 21 67 80.00 120.40 angle 23 21 29 40.00 115.00 angle 23 21 67 70.00 116.60 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 42 50.00 118.00 angle 21 23 24 35.00 119.80 angle 21 23 42 50.00 121.90 angle 24 23 24 35.00 120.00 angle 1 27 28 70.00 117.00 angle 28 27 28 80.00 126.00 angle 28 27 73 70.00 117.00 angle 1 30 1 50.00 113.00 angle 1 30 31 35.00 109.50 angle 31 30 31 35.00 109.50 angle 1 32 31 35.00 118.40 angle 1 32 33 50.00 123.20 angle 31 32 31 35.00 120.00 angle 31 32 33 35.00 120.00 angle 32 33 32 70.00 120.00 angle 1 34 5 70.00 125.00 angle 1 34 35 70.00 128.60 angle 5 34 35 85.00 106.40 angle 5 34 72 70.00 125.00 angle 35 34 72 70.00 128.60 angle 5 35 34 85.00 134.90 angle 5 35 36 85.00 116.20 angle 34 35 36 85.00 108.80 angle 5 36 35 85.00 122.70 angle 5 36 37 70.00 132.80 angle 35 36 37 70.00 104.40 angle 5 37 24 35.00 120.00 angle 5 37 36 70.00 111.60 angle 24 37 36 35.00 123.10 angle 24 37 38 35.00 126.35 angle 24 37 40 35.00 126.35 angle 38 37 40 70.00 107.30 angle 6 38 37 35.00 120.00 angle 6 38 41 35.00 120.00 angle 37 38 37 70.00 110.75 angle 37 38 41 70.00 111.60 angle 1 39 40 70.00 130.70 angle 1 39 41 70.00 124.50 angle 6 39 40 35.00 128.20 angle 6 39 41 35.00 120.00 angle 40 39 41 70.00 108.30 angle 1 40 37 70.00 121.60 angle 1 40 39 70.00 130.70 angle 1 40 40 70.00 130.70 angle 6 40 37 35.00 121.60 angle 6 40 39 35.00 130.70 angle 6 40 40 35.00 130.70 angle 37 40 39 70.00 108.70 angle 37 40 40 70.00 106.30 angle 37 40 76 70.00 121.60 angle 40 40 76 70.00 130.70 angle 38 41 39 70.00 105.30 angle 1 42 2 37.50 110.70 angle 1 42 23 80.00 109.70 angle 2 42 2 33.00 107.80 angle 2 42 23 35.00 109.50 angle 44 43 44 34.05 104.52 angle 44 45 44 37.95 109.47 angle 1 65 2 37.50 110.70 angle 1 65 7 50.00 109.50 angle 2 65 2 33.00 107.80 angle 2 65 7 35.00 109.50 angle 1 66 2 37.50 110.70 angle 1 66 15 50.00 108.60 angle 2 66 2 33.00 107.80 angle 2 66 15 35.00 109.50 angle 1 67 2 37.50 110.70 angle 1 67 21 63.00 111.10 angle 2 67 2 33.00 107.80 angle 2 67 21 35.00 109.50 angle 1 68 1 58.35 112.70 angle 1 68 2 37.50 110.70 angle 2 68 2 33.00 107.80 angle 1 69 1 58.35 112.70 angle 1 69 2 37.50 110.70 angle 2 69 2 33.00 107.80 angle 1 70 1 58.35 112.70 angle 1 70 2 37.50 110.70 angle 1 71 1 58.35 112.70 angle 1 71 2 37.50 110.70 angle 2 71 2 33.00 107.80 angle 1 72 2 37.50 110.70 angle 1 72 34 63.00 115.60 angle 2 72 2 33.00 107.80 angle 2 72 34 35.00 109.50 angle 1 73 2 37.50 110.70 angle 1 73 27 63.00 111.10 angle 2 73 2 33.00 107.80 angle 2 73 27 35.00 109.50 angle 1 74 1 58.35 112.70 angle 1 74 2 37.50 110.70 angle 2 74 2 33.00 107.80 angle 1 75 1 58.35 112.70 angle 1 75 2 37.50 110.70 angle 2 75 2 33.00 107.80 angle 1 76 2 37.50 110.70 angle 1 76 40 63.00 114.00 angle 2 76 2 33.00 107.80 angle 2 76 40 35.00 109.50 angle 1 77 1 58.35 112.70 angle 1 77 2 37.50 110.70 angle 2 77 2 33.00 107.80 ############################### ## ## ## Urey-Bradley Parameters ## ## ## ############################### ureybrad 44 43 44 38.25 1.5139 ureybrad 44 45 44 39.90 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 36 5 6 2.200 180.0 2 imptors 35 5 5 6 2.200 180.0 2 imptors 37 34 5 6 2.200 180.0 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 42 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 1 33 32 31 2.000 180.0 2 imptors 31 33 32 31 2.000 180.0 2 imptors 32 32 33 32 21.000 180.0 2 imptors 35 5 34 1 2.200 180.0 2 imptors 34 5 35 36 2.200 180.0 2 imptors 37 35 36 5 2.200 180.0 2 imptors 36 5 37 24 2.000 180.0 2 imptors 40 38 37 24 2.000 180.0 2 imptors 37 37 38 6 2.200 180.0 2 imptors 37 41 38 6 2.200 180.0 2 imptors 40 41 39 1 2.200 180.0 2 imptors 40 41 39 6 2.200 180.0 2 imptors 37 39 40 1 2.200 180.0 2 imptors 37 39 40 6 2.200 180.0 2 imptors 37 40 40 1 2.200 180.0 2 imptors 37 40 40 6 2.200 180.0 2 ############################ ## ## ## Torsional Parameters ## ## ## ############################ torsion 1 1 1 1 1.740 0.0 1 -0.157 180.0 2 0.279 0.0 3 torsion 1 1 1 2 0.366 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 2.732 0.0 1 -0.229 180.0 2 0.485 0.0 3 torsion 1 1 1 32 1.964 0.0 1 0.659 0.0 3 torsion 1 1 1 42 1.740 0.0 1 -0.157 180.0 2 0.279 0.0 3 torsion 1 1 1 75 1.740 0.0 1 -0.157 180.0 2 0.279 0.0 3 torsion 2 1 1 2 0.318 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 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 0.384 0.0 3 torsion 2 1 1 32 0.464 0.0 3 torsion 2 1 1 34 0.462 0.0 3 torsion 2 1 1 39 0.462 0.0 3 torsion 2 1 1 40 0.462 0.0 3 torsion 2 1 1 42 0.366 0.0 3 torsion 2 1 1 69 0.366 0.0 3 torsion 2 1 1 70 0.366 0.0 3 torsion 2 1 1 75 0.366 0.0 3 torsion 2 1 1 77 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 30 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 30 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 30 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 30 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 30 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 torsion 21 1 1 34 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 torsion 21 1 1 39 -1.607 0.0 1 0.046 180.0 2 torsion 21 1 1 40 -1.607 0.0 1 0.046 180.0 2 torsion 23 1 1 27 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 torsion 23 1 1 34 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 torsion 23 1 1 39 -0.713 0.0 1 0.502 180.0 2 0.289 0.0 3 torsion 23 1 1 40 -0.713 0.0 1 0.502 180.0 2 0.289 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 30 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 torsion 27 1 1 34 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 torsion 27 1 1 39 -1.607 0.0 1 0.046 180.0 2 torsion 30 1 1 34 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 torsion 32 1 1 77 1.964 0.0 1 0.659 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 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 71 1 17 1 0.925 0.0 1 -0.576 180.0 2 0.677 0.0 3 torsion 1 1 21 22 torsion 1 1 21 23 1.865 0.0 1 0.089 180.0 2 0.351 0.0 3 torsion 2 1 21 22 torsion 2 1 21 23 torsion 23 1 21 22 torsion 23 1 21 23 0.743 0.0 1 2.508 180.0 2 -0.805 0.0 3 torsion 30 1 21 22 torsion 30 1 21 23 1.816 0.0 1 1.222 180.0 2 1.581 0.0 3 torsion 65 1 21 22 torsion 65 1 21 23 1.865 0.0 1 0.089 180.0 2 0.351 0.0 3 torsion 66 1 21 22 torsion 66 1 21 23 1.865 0.0 1 0.089 180.0 2 0.351 0.0 3 torsion 67 1 21 22 torsion 67 1 21 23 1.865 0.0 1 0.089 180.0 2 0.351 0.0 3 torsion 68 1 21 22 torsion 68 1 21 23 -0.290 0.0 1 2.621 180.0 2 -1.778 0.0 3 torsion 69 1 21 22 torsion 69 1 21 23 1.865 0.0 1 0.089 180.0 2 0.351 0.0 3 torsion 70 1 21 22 torsion 70 1 21 23 1.865 0.0 1 0.089 180.0 2 0.351 0.0 3 torsion 71 1 21 22 torsion 71 1 21 23 1.865 0.0 1 0.089 180.0 2 0.351 0.0 3 torsion 72 1 21 22 torsion 72 1 21 23 1.865 0.0 1 0.089 180.0 2 0.351 0.0 3 torsion 73 1 21 22 torsion 73 1 21 23 1.865 0.0 1 0.089 180.0 2 0.351 0.0 3 torsion 74 1 21 22 torsion 74 1 21 23 1.865 0.0 1 0.089 180.0 2 0.351 0.0 3 torsion 75 1 21 22 torsion 75 1 21 23 1.865 0.0 1 0.089 180.0 2 0.351 0.0 3 torsion 76 1 21 22 torsion 76 1 21 23 1.865 0.0 1 0.089 180.0 2 0.351 0.0 3 torsion 77 1 21 22 torsion 77 1 21 23 1.865 0.0 1 0.089 180.0 2 0.351 0.0 3 torsion 1 1 23 21 0.519 0.0 1 0.877 180.0 2 5.233 0.0 3 torsion 1 1 23 24 torsion 1 1 23 42 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 42 torsion 21 1 23 21 -0.596 0.0 1 0.279 180.0 2 -4.913 0.0 3 torsion 21 1 23 24 torsion 21 1 23 42 -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 42 -1.737 0.0 1 1.251 180.0 2 -3.501 0.0 3 torsion 65 1 23 21 0.519 0.0 1 0.877 180.0 2 5.233 0.0 3 torsion 65 1 23 24 torsion 66 1 23 21 0.519 0.0 1 0.877 180.0 2 5.233 0.0 3 torsion 66 1 23 24 torsion 67 1 23 21 0.519 0.0 1 0.877 180.0 2 5.233 0.0 3 torsion 67 1 23 24 torsion 68 1 23 21 0.519 0.0 1 0.877 180.0 2 5.233 0.0 3 torsion 68 1 23 24 torsion 69 1 23 21 0.519 0.0 1 0.877 180.0 2 5.233 0.0 3 torsion 69 1 23 24 torsion 70 1 23 21 0.519 0.0 1 0.877 180.0 2 5.233 0.0 3 torsion 70 1 23 24 torsion 71 1 23 21 0.519 0.0 1 0.877 180.0 2 5.233 0.0 3 torsion 71 1 23 24 torsion 72 1 23 21 0.519 0.0 1 0.877 180.0 2 5.233 0.0 3 torsion 72 1 23 24 torsion 73 1 23 21 0.519 0.0 1 0.877 180.0 2 5.233 0.0 3 torsion 73 1 23 24 torsion 74 1 23 21 0.519 0.0 1 0.877 180.0 2 5.233 0.0 3 torsion 74 1 23 24 torsion 75 1 23 21 0.519 0.0 1 0.877 180.0 2 5.233 0.0 3 torsion 75 1 23 24 torsion 76 1 23 21 0.519 0.0 1 0.877 180.0 2 5.233 0.0 3 torsion 76 1 23 24 torsion 77 1 23 21 0.519 0.0 1 0.877 180.0 2 5.233 0.0 3 torsion 77 1 23 24 torsion 1 1 27 28 0.820 180.0 2 torsion 2 1 27 28 torsion 23 1 27 28 torsion 30 1 27 28 torsion 65 1 27 28 0.820 180.0 2 torsion 66 1 27 28 0.820 180.0 2 torsion 67 1 27 28 0.820 180.0 2 torsion 68 1 27 28 0.820 180.0 2 torsion 69 1 27 28 0.820 180.0 2 torsion 70 1 27 28 0.820 180.0 2 torsion 71 1 27 28 0.820 180.0 2 torsion 72 1 27 28 0.820 180.0 2 torsion 73 1 27 28 0.820 180.0 2 torsion 74 1 27 28 0.820 180.0 2 torsion 75 1 27 28 0.820 180.0 2 torsion 76 1 27 28 0.820 180.0 2 torsion 77 1 27 28 0.820 180.0 2 torsion 1 1 30 1 1.740 0.0 1 -0.157 180.0 2 0.279 0.0 3 torsion 1 1 30 31 0.347 0.0 3 torsion 2 1 30 1 0.366 0.0 3 torsion 2 1 30 31 0.261 0.0 3 torsion 21 1 30 1 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 torsion 21 1 30 31 0.347 0.0 3 torsion 27 1 30 31 0.347 0.0 3 torsion 65 1 30 31 0.347 0.0 3 torsion 66 1 30 31 0.347 0.0 3 torsion 67 1 30 31 0.347 0.0 3 torsion 68 1 30 31 0.347 0.0 3 torsion 69 1 30 31 0.347 0.0 3 torsion 70 1 30 31 0.347 0.0 3 torsion 71 1 30 31 0.347 0.0 3 torsion 72 1 30 31 0.347 0.0 3 torsion 73 1 30 31 0.347 0.0 3 torsion 74 1 30 31 0.347 0.0 3 torsion 75 1 30 31 0.347 0.0 3 torsion 76 1 30 31 0.347 0.0 3 torsion 77 1 30 31 0.347 0.0 3 torsion 1 1 32 31 torsion 1 1 32 33 1.829 0.0 1 0.243 180.0 2 -0.498 0.0 3 torsion 2 1 32 31 torsion 2 1 32 33 0.177 0.0 3 torsion 1 1 34 5 -0.714 0.0 1 torsion 1 1 34 35 torsion 2 1 34 5 -0.480 0.0 3 torsion 2 1 34 35 torsion 1 1 39 40 torsion 1 1 39 41 -0.543 0.0 1 0.014 180.0 2 0.700 0.0 3 torsion 2 1 39 40 torsion 2 1 39 41 0.419 0.0 3 torsion 1 1 40 37 -0.543 0.0 1 0.014 180.0 2 0.700 0.0 3 torsion 1 1 40 39 torsion 1 1 40 40 torsion 2 1 40 37 0.419 0.0 3 torsion 2 1 40 39 torsion 2 1 40 40 torsion 1 1 42 2 0.366 0.0 3 torsion 1 1 42 23 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 torsion 2 1 42 2 0.318 0.0 3 torsion 2 1 42 23 0.464 0.0 3 torsion 2 1 65 2 0.318 0.0 3 torsion 2 1 65 7 0.468 0.0 3 torsion 21 1 65 2 -0.076 0.0 3 torsion 21 1 65 7 -5.654 0.0 1 -0.872 180.0 2 torsion 23 1 65 2 0.464 0.0 3 torsion 23 1 65 7 5.429 0.0 1 -0.879 180.0 2 1.058 0.0 3 torsion 27 1 65 2 -0.225 0.0 3 torsion 27 1 65 7 -5.654 0.0 1 -0.872 180.0 2 torsion 30 1 65 2 0.384 0.0 3 torsion 30 1 65 7 5.429 0.0 1 -0.879 180.0 2 1.058 0.0 3 torsion 2 1 66 2 0.318 0.0 3 torsion 2 1 66 15 0.452 0.0 3 torsion 21 1 66 2 -0.076 0.0 3 torsion 21 1 66 15 -4.344 0.0 1 -1.714 180.0 2 torsion 23 1 66 2 0.464 0.0 3 torsion 23 1 66 15 1.428 0.0 1 0.086 180.0 2 0.029 0.0 3 torsion 27 1 66 2 -0.225 0.0 3 torsion 27 1 66 15 -4.344 0.0 1 -1.714 180.0 2 torsion 30 1 66 2 0.384 0.0 3 torsion 30 1 66 15 1.428 0.0 1 0.086 180.0 2 0.029 0.0 3 torsion 2 1 67 2 0.318 0.0 3 torsion 2 1 67 21 -0.076 0.0 3 torsion 21 1 67 2 -0.076 0.0 3 torsion 21 1 67 21 1.045 0.0 1 -1.603 180.0 2 torsion 21 1 67 27 1.045 0.0 1 -1.603 180.0 2 torsion 23 1 67 2 0.464 0.0 3 torsion 23 1 67 21 -3.467 0.0 1 -0.677 180.0 2 1.465 0.0 3 torsion 27 1 67 2 -0.225 0.0 3 torsion 27 1 67 21 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 torsion 30 1 67 2 0.384 0.0 3 torsion 30 1 67 21 -3.467 0.0 1 -0.677 180.0 2 1.465 0.0 3 torsion 2 1 68 1 0.366 0.0 3 torsion 2 1 68 2 0.318 0.0 3 torsion 21 1 68 1 -2.692 0.0 1 0.836 180.0 2 torsion 21 1 68 2 -0.076 0.0 3 torsion 23 1 68 1 1.167 0.0 1 -0.526 180.0 2 0.805 0.0 3 torsion 23 1 68 2 0.464 0.0 3 torsion 27 1 68 1 -2.692 0.0 1 0.836 180.0 2 torsion 27 1 68 2 -0.225 0.0 3 torsion 30 1 68 1 1.167 0.0 1 -0.526 180.0 2 0.805 0.0 3 torsion 30 1 68 2 0.384 0.0 3 torsion 1 1 69 1 1.740 0.0 1 -0.157 180.0 2 0.279 0.0 3 torsion 1 1 69 2 0.366 0.0 3 torsion 2 1 69 1 0.366 0.0 3 torsion 2 1 69 2 0.318 0.0 3 torsion 21 1 69 1 -0.916 0.0 1 0.411 180.0 2 torsion 21 1 69 2 -0.076 0.0 3 torsion 23 1 69 1 0.528 0.0 1 0.323 180.0 2 0.517 0.0 3 torsion 23 1 69 2 0.464 0.0 3 torsion 27 1 69 1 -0.916 0.0 1 0.411 180.0 2 torsion 27 1 69 2 -0.225 0.0 3 torsion 30 1 69 1 0.528 0.0 1 0.323 180.0 2 0.517 0.0 3 torsion 30 1 69 2 0.384 0.0 3 torsion 1 1 70 1 1.740 0.0 1 -0.157 180.0 2 0.279 0.0 3 torsion 1 1 70 2 0.366 0.0 3 torsion 2 1 70 1 0.366 0.0 3 torsion 2 1 70 2 0.318 0.0 3 torsion 21 1 70 1 0.678 0.0 1 1.276 180.0 2 torsion 21 1 70 2 -0.076 0.0 3 torsion 23 1 70 1 2.647 0.0 1 0.954 180.0 2 0.522 0.0 3 torsion 23 1 70 2 0.464 0.0 3 torsion 27 1 70 1 0.678 0.0 1 1.276 180.0 2 torsion 27 1 70 2 -0.225 0.0 3 torsion 30 1 70 1 2.647 0.0 1 0.954 180.0 2 0.522 0.0 3 torsion 30 1 70 2 0.384 0.0 3 torsion 2 1 71 1 0.366 0.0 3 torsion 2 1 71 2 0.318 0.0 3 torsion 17 1 71 1 2.619 0.0 1 -0.620 180.0 2 0.258 0.0 3 torsion 17 1 71 2 0.452 0.0 3 torsion 21 1 71 1 0.384 0.0 1 -0.762 180.0 2 torsion 21 1 71 2 -0.076 0.0 3 torsion 23 1 71 1 1.493 0.0 1 0.199 180.0 2 -0.098 0.0 3 torsion 23 1 71 2 0.464 0.0 3 torsion 27 1 71 1 0.384 0.0 1 -0.762 180.0 2 torsion 27 1 71 2 -0.225 0.0 3 torsion 30 1 71 1 1.493 0.0 1 0.199 180.0 2 -0.098 0.0 3 torsion 30 1 71 2 0.384 0.0 3 torsion 2 1 72 2 0.318 0.0 3 torsion 2 1 72 34 0.462 0.0 3 torsion 21 1 72 2 -0.076 0.0 3 torsion 21 1 72 34 -1.058 0.0 1 -0.625 180.0 2 torsion 23 1 72 2 0.464 0.0 3 torsion 23 1 72 34 -1.294 0.0 1 0.562 180.0 2 0.094 0.0 3 torsion 27 1 72 2 -0.225 0.0 3 torsion 27 1 72 34 -1.058 0.0 1 -0.625 180.0 2 torsion 30 1 72 2 0.384 0.0 3 torsion 30 1 72 34 -1.294 0.0 1 0.562 180.0 2 0.094 0.0 3 torsion 2 1 73 2 0.318 0.0 3 torsion 2 1 73 27 -0.225 0.0 3 torsion 21 1 73 2 -0.076 0.0 3 torsion 21 1 73 27 -2.059 0.0 1 3.103 180.0 2 torsion 23 1 73 2 0.464 0.0 3 torsion 23 1 73 27 -4.500 0.0 1 0.958 180.0 2 -0.293 0.0 3 torsion 27 1 73 2 -0.225 0.0 3 torsion 27 1 73 27 -2.059 0.0 1 3.103 180.0 2 torsion 30 1 73 2 0.384 0.0 3 torsion 30 1 73 27 -4.500 0.0 1 0.958 180.0 2 -0.293 0.0 3 torsion 2 1 74 1 0.366 0.0 3 torsion 2 1 74 2 0.318 0.0 3 torsion 21 1 74 1 -1.618 0.0 1 -0.571 180.0 2 torsion 21 1 74 2 -0.076 0.0 3 torsion 23 1 74 1 4.952 0.0 1 -0.257 180.0 2 -0.235 0.0 3 torsion 23 1 74 2 0.464 0.0 3 torsion 27 1 74 1 -1.618 0.0 1 -0.571 180.0 2 torsion 27 1 74 2 -0.225 0.0 3 torsion 30 1 74 1 4.952 0.0 1 -0.257 180.0 2 -0.235 0.0 3 torsion 30 1 74 2 0.384 0.0 3 torsion 1 1 75 1 1.740 0.0 1 -0.157 180.0 2 0.279 0.0 3 torsion 1 1 75 2 0.366 0.0 3 torsion 2 1 75 1 0.366 0.0 3 torsion 2 1 75 1 0.366 0.0 3 torsion 2 1 75 2 0.318 0.0 3 torsion 21 1 75 1 -2.235 0.0 1 -0.536 180.0 2 torsion 21 1 75 2 -0.076 0.0 3 torsion 23 1 75 1 0.639 0.0 1 -0.214 180.0 2 0.399 0.0 3 torsion 23 1 75 2 0.464 0.0 3 torsion 27 1 75 1 -2.235 0.0 1 -0.536 180.0 2 torsion 27 1 75 2 -0.225 0.0 3 torsion 30 1 75 1 0.639 0.0 1 -0.214 180.0 2 0.399 0.0 3 torsion 30 1 75 2 0.384 0.0 3 torsion 2 1 76 2 0.318 0.0 3 torsion 2 1 76 40 0.462 0.0 3 torsion 21 1 76 2 -0.076 0.0 3 torsion 21 1 76 40 1.679 0.0 1 0.082 180.0 2 torsion 23 1 76 2 0.464 0.0 3 torsion 23 1 76 40 0.347 0.0 1 -0.350 180.0 2 1.468 0.0 3 torsion 27 1 76 2 -0.225 0.0 3 torsion 27 1 76 40 1.679 0.0 1 0.082 180.0 2 torsion 30 1 76 2 0.384 0.0 3 torsion 30 1 76 40 0.347 0.0 1 -0.350 180.0 2 1.468 0.0 3 torsion 1 1 77 1 1.740 0.0 1 -0.157 180.0 2 0.279 0.0 3 torsion 1 1 77 2 0.366 0.0 3 torsion 2 1 77 1 0.366 0.0 3 torsion 2 1 77 2 0.318 0.0 3 torsion 21 1 77 1 -0.678 0.0 1 1.653 180.0 2 torsion 21 1 77 2 -0.076 0.0 3 torsion 23 1 77 1 1.821 0.0 1 0.951 180.0 2 1.168 0.0 3 torsion 23 1 77 2 0.464 0.0 3 torsion 27 1 77 1 -0.678 0.0 1 1.653 180.0 2 torsion 27 1 77 2 -0.225 0.0 3 torsion 30 1 77 1 1.821 0.0 1 0.951 180.0 2 1.168 0.0 3 torsion 30 1 77 2 0.384 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 35 7.250 180.0 2 torsion 5 5 5 36 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 35 7.250 180.0 2 torsion 6 5 5 36 7.250 180.0 2 torsion 5 5 10 8 1.682 180.0 2 torsion 6 5 34 1 13.050 180.0 2 torsion 6 5 34 35 13.050 180.0 2 torsion 6 5 34 72 13.050 180.0 2 torsion 37 5 34 1 13.050 180.0 2 torsion 37 5 34 35 13.050 180.0 2 torsion 37 5 34 72 13.050 180.0 2 torsion 5 5 35 34 7.000 180.0 2 torsion 5 5 35 36 7.000 180.0 2 torsion 6 5 35 34 7.000 180.0 2 torsion 6 5 35 36 7.000 180.0 2 torsion 5 5 36 35 7.250 180.0 2 torsion 5 5 36 37 7.250 180.0 2 torsion 6 5 36 35 7.250 180.0 2 torsion 6 5 36 37 7.250 180.0 2 torsion 6 5 37 24 3.000 180.0 2 torsion 6 5 37 36 3.000 180.0 2 torsion 34 5 37 24 3.000 180.0 2 torsion 34 5 37 36 3.000 180.0 2 torsion 8 7 65 1 -0.991 0.0 1 -0.869 180.0 2 0.739 0.0 3 torsion 8 7 65 2 0.450 0.0 3 torsion 18 15 66 1 -0.759 0.0 1 -0.282 180.0 2 0.603 0.0 3 torsion 18 15 66 2 0.451 0.0 3 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 42 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 42 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 42 6.089 180.0 2 torsion 67 21 23 24 4.900 180.0 2 torsion 22 21 67 1 torsion 22 21 67 2 torsion 23 21 67 1 0.546 0.0 1 -2.127 180.0 2 -0.832 0.0 3 torsion 23 21 67 2 torsion 1 23 42 1 2.859 0.0 1 2.058 180.0 2 -11.266 0.0 3 torsion 1 23 42 2 torsion 21 23 42 1 0.462 180.0 2 torsion 21 23 42 2 torsion 28 27 73 1 0.820 180.0 2 torsion 28 27 73 2 torsion 1 32 33 32 7.936 180.0 2 torsion 31 32 33 32 3.900 180.0 2 torsion 1 34 35 5 3.350 180.0 2 torsion 1 34 35 36 3.350 180.0 2 torsion 5 34 35 5 3.350 180.0 2 torsion 5 34 35 36 3.350 180.0 2 torsion 72 34 35 5 3.350 180.0 2 torsion 72 34 35 36 3.350 180.0 2 torsion 5 34 72 1 -0.714 0.0 1 torsion 5 34 72 2 -0.480 0.0 3 torsion 35 34 72 1 torsion 35 34 72 2 torsion 5 35 36 5 6.000 180.0 2 torsion 5 35 36 37 6.000 180.0 2 torsion 34 35 36 5 6.000 180.0 2 torsion 34 35 36 37 6.000 180.0 2 torsion 5 36 37 5 3.050 180.0 2 torsion 5 36 37 24 3.050 180.0 2 torsion 35 36 37 5 3.050 180.0 2 torsion 35 36 37 24 3.050 180.0 2 torsion 24 37 38 6 4.650 180.0 2 torsion 24 37 38 37 4.650 180.0 2 torsion 24 37 38 41 4.650 180.0 2 torsion 40 37 38 6 4.650 180.0 2 torsion 40 37 38 37 4.650 180.0 2 torsion 40 37 38 41 4.650 180.0 2 torsion 24 37 40 1 2.800 180.0 2 torsion 24 37 40 6 3.200 180.0 2 torsion 24 37 40 39 2.800 180.0 2 torsion 24 37 40 40 2.800 180.0 2 torsion 24 37 40 76 2.800 180.0 2 torsion 38 37 40 1 2.800 180.0 2 torsion 38 37 40 6 3.200 180.0 2 torsion 38 37 40 39 2.800 180.0 2 torsion 38 37 40 40 2.800 180.0 2 torsion 38 37 40 76 2.800 180.0 2 torsion 6 38 41 39 10.000 180.0 2 torsion 37 38 41 39 10.000 180.0 2 torsion 1 39 40 6 10.750 180.0 2 torsion 1 39 40 37 10.750 180.0 2 torsion 6 39 40 1 10.750 180.0 2 torsion 6 39 40 37 10.750 180.0 2 torsion 41 39 40 1 10.750 180.0 2 torsion 41 39 40 6 10.750 180.0 2 torsion 41 39 40 37 10.750 180.0 2 torsion 1 39 41 38 4.800 180.0 2 torsion 6 39 41 38 4.800 180.0 2 torsion 40 39 41 38 4.800 180.0 2 torsion 1 40 40 6 10.750 180.0 2 torsion 1 40 40 37 10.750 180.0 2 torsion 6 40 40 37 10.750 180.0 2 torsion 6 40 40 76 10.750 180.0 2 torsion 37 40 40 37 10.750 180.0 2 torsion 37 40 40 76 10.750 180.0 2 torsion 37 40 76 1 -0.543 0.0 1 0.014 180.0 2 0.700 0.0 3 torsion 37 40 76 2 0.419 0.0 3 torsion 40 40 76 1 torsion 40 40 76 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 -0.4000 charge 124 -0.3000 charge 125 -0.2400 charge 126 -0.2200 charge 127 0.0000 charge 128 0.3500 charge 129 0.3300 charge 130 0.3100 charge 131 0.2900 charge 132 0.1300 charge 133 0.1900 charge 134 0.2500 charge 135 0.3100 charge 136 -0.8000 charge 137 -0.7000 charge 138 0.4600 charge 139 0.4400 charge 140 0.6400 charge 141 0.2000 charge 142 -0.1100 charge 143 0.1900 charge 144 -0.0500 charge 145 0.0750 charge 146 -0.0550 charge 147 0.1300 charge 148 -0.5700 charge 149 0.4200 charge 150 -0.0050 charge 151 0.2950 charge 152 -0.0150 charge 153 0.0150 charge 154 0.3850 charge 155 0.2150 charge 156 -0.4900 charge 157 -0.5400 charge 158 0.4600 charge 159 -0.0500 charge 160 -0.0200 charge 161 0.0400 charge 162 0.1000 charge 163 -0.0900 charge 164 -0.8340 charge 165 0.4170 charge 166 -0.8200 charge 167 0.4100 charge 168 -1.0260 charge 169 0.3420 charge 170 -1.3000 charge 171 0.3000 charge 172 1.0000 charge 173 1.0000 charge 174 1.0000 charge 175 1.0000 charge 176 1.0000 charge 177 2.0000 charge 178 2.0000 charge 179 2.0000 charge 180 2.0000 charge 181 -1.0000 charge 182 -1.0000 charge 183 -1.0000 charge 184 0.0000 charge 185 0.0000 charge 186 0.0000 charge 187 0.0000 charge 188 0.0000 charge 189 0.1450 charge 190 0.0600 charge 191 -0.1200 charge 192 -0.1200 charge 193 -0.1200 charge 194 -0.0600 charge 195 -0.0600 charge 196 -0.1200 charge 197 -0.1200 charge 198 -0.2200 charge 199 -0.1200 charge 200 -0.1200 charge 201 -0.0050 charge 202 -0.1200 ######################################## ## ## ## 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" 194 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" 193 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" 195 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" 189 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)" 190 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 "Cysteine (S-)" -1 biotype 97 CA "Cysteine (S-)" -1 biotype 98 C "Cysteine (S-)" -1 biotype 99 HN "Cysteine (S-)" -1 biotype 100 O "Cysteine (S-)" -1 biotype 101 HA "Cysteine (S-)" -1 biotype 102 CB "Cysteine (S-)" -1 biotype 103 HB "Cysteine (S-)" -1 biotype 104 SG "Cysteine (S-)" -1 biotype 105 N "Proline" 86 biotype 106 CA "Proline" 93 biotype 107 C "Proline" 82 biotype 108 O "Proline" 83 biotype 109 HA "Proline" 6 biotype 110 CB "Proline" 2 biotype 111 HB "Proline" 6 biotype 112 CG "Proline" 2 biotype 113 HG "Proline" 6 biotype 114 CD "Proline" 159 biotype 115 HD "Proline" 6 biotype 116 N "Phenylalanine" 85 biotype 117 CA "Phenylalanine" 74 biotype 118 C "Phenylalanine" 82 biotype 119 HN "Phenylalanine" 88 biotype 120 O "Phenylalanine" 83 biotype 121 HA "Phenylalanine" 6 biotype 122 CB "Phenylalanine" 15 biotype 123 HB "Phenylalanine" 6 biotype 124 CG "Phenylalanine" 11 biotype 125 CD "Phenylalanine" 11 biotype 126 HD "Phenylalanine" 12 biotype 127 CE "Phenylalanine" 11 biotype 128 HE "Phenylalanine" 12 biotype 129 CZ "Phenylalanine" 11 biotype 130 HZ "Phenylalanine" 12 biotype 131 N "Tyrosine" 85 biotype 132 CA "Tyrosine" 74 biotype 133 C "Tyrosine" 82 biotype 134 HN "Tyrosine" 88 biotype 135 O "Tyrosine" 83 biotype 136 HA "Tyrosine" 6 biotype 137 CB "Tyrosine" 15 biotype 138 HB "Tyrosine" 6 biotype 139 CG "Tyrosine" 11 biotype 140 CD "Tyrosine" 11 biotype 141 HD "Tyrosine" 12 biotype 142 CE "Tyrosine" 11 biotype 143 HE "Tyrosine" 12 biotype 144 CZ "Tyrosine" 28 biotype 145 OH "Tyrosine" 29 biotype 146 HH "Tyrosine" 30 biotype 147 N "Tyrosine (O-)" -1 biotype 148 CA "Tyrosine (O-)" -1 biotype 149 C "Tyrosine (O-)" -1 biotype 150 HN "Tyrosine (O-)" -1 biotype 151 O "Tyrosine (O-)" -1 biotype 152 HA "Tyrosine (O-)" -1 biotype 153 CB "Tyrosine (O-)" -1 biotype 154 HB "Tyrosine (O-)" -1 biotype 155 CG "Tyrosine (O-)" -1 biotype 156 CD "Tyrosine (O-)" -1 biotype 157 HD "Tyrosine (O-)" -1 biotype 158 CE "Tyrosine (O-)" -1 biotype 159 HE "Tyrosine (O-)" -1 biotype 160 CZ "Tyrosine (O-)" -1 biotype 161 OH "Tyrosine (O-)" -1 biotype 162 N "Tryptophan" 85 biotype 163 CA "Tryptophan" 74 biotype 164 C "Tryptophan" 82 biotype 165 HN "Tryptophan" 88 biotype 166 O "Tryptophan" 83 biotype 167 HA "Tryptophan" 6 biotype 168 CB "Tryptophan" 197 biotype 169 HB "Tryptophan" 6 biotype 170 CG "Tryptophan" 145 biotype 171 CD1 "Tryptophan" 11 biotype 172 HD1 "Tryptophan" 12 biotype 173 CD2 "Tryptophan" 146 biotype 174 NE1 "Tryptophan" 148 biotype 175 HE1 "Tryptophan" 149 biotype 176 CE2 "Tryptophan" 147 biotype 177 CE3 "Tryptophan" 11 biotype 178 HE3 "Tryptophan" 12 biotype 179 CZ2 "Tryptophan" 11 biotype 180 HZ2 "Tryptophan" 12 biotype 181 CZ3 "Tryptophan" 11 biotype 182 HZ3 "Tryptophan" 12 biotype 183 CH2 "Tryptophan" 11 biotype 184 HH2 "Tryptophan" 12 biotype 185 N "Histidine (+)" 85 biotype 186 CA "Histidine (+)" 74 biotype 187 C "Histidine (+)" 82 biotype 188 HN "Histidine (+)" 88 biotype 189 O "Histidine (+)" 83 biotype 190 HA "Histidine (+)" 6 biotype 191 CB "Histidine (+)" 201 biotype 192 HB "Histidine (+)" 6 biotype 193 CG "Histidine (+)" 155 biotype 194 ND1 "Histidine (+)" 157 biotype 195 HD1 "Histidine (+)" 158 biotype 196 CD2 "Histidine (+)" 155 biotype 197 HD2 "Histidine (+)" 12 biotype 198 CE1 "Histidine (+)" 154 biotype 199 HE1 "Histidine (+)" 12 biotype 200 NE2 "Histidine (+)" 157 biotype 201 HE2 "Histidine (+)" 158 biotype 202 N "Histidine (HD)" 85 biotype 203 CA "Histidine (HD)" 74 biotype 204 C "Histidine (HD)" 82 biotype 205 HN "Histidine (HD)" 88 biotype 206 O "Histidine (HD)" 83 biotype 207 HA "Histidine (HD)" 6 biotype 208 CB "Histidine (HD)" 150 biotype 209 HB "Histidine (HD)" 6 biotype 210 CG "Histidine (HD)" 153 biotype 211 ND1 "Histidine (HD)" 148 biotype 212 HD1 "Histidine (HD)" 149 biotype 213 CD2 "Histidine (HD)" 152 biotype 214 HD2 "Histidine (HD)" 12 biotype 215 CE1 "Histidine (HD)" 151 biotype 216 HE1 "Histidine (HD)" 12 biotype 217 NE2 "Histidine (HD)" 156 biotype 218 N "Histidine (HE)" 85 biotype 219 CA "Histidine (HE)" 74 biotype 220 C "Histidine (HE)" 82 biotype 221 HN "Histidine (HE)" 88 biotype 222 O "Histidine (HE)" 83 biotype 223 HA "Histidine (HE)" 6 biotype 224 CB "Histidine (HE)" 150 biotype 225 HB "Histidine (HE)" 6 biotype 226 CG "Histidine (HE)" 152 biotype 227 ND1 "Histidine (HE)" 156 biotype 228 CD2 "Histidine (HE)" 153 biotype 229 HD2 "Histidine (HE)" 12 biotype 230 CE1 "Histidine (HE)" 151 biotype 231 HE1 "Histidine (HE)" 12 biotype 232 NE2 "Histidine (HE)" 148 biotype 233 HE2 "Histidine (HE)" 149 biotype 234 N "Aspartic Acid" 85 biotype 235 CA "Aspartic Acid" 74 biotype 236 C "Aspartic Acid" 82 biotype 237 HN "Aspartic Acid" 88 biotype 238 O "Aspartic Acid" 83 biotype 239 HA "Aspartic Acid" 6 biotype 240 CB "Aspartic Acid" 198 biotype 241 HB "Aspartic Acid" 6 biotype 242 CG "Aspartic Acid" 111 biotype 243 OD "Aspartic Acid" 112 biotype 244 N "Aspartic Acid (COOH)" -1 biotype 245 CA "Aspartic Acid (COOH)" -1 biotype 246 C "Aspartic Acid (COOH)" -1 biotype 247 HN "Aspartic Acid (COOH)" -1 biotype 248 O "Aspartic Acid (COOH)" -1 biotype 249 HA "Aspartic Acid (COOH)" -1 biotype 250 CB "Aspartic Acid (COOH)" -1 biotype 251 HB "Aspartic Acid (COOH)" -1 biotype 252 CG "Aspartic Acid (COOH)" -1 biotype 253 OD1 "Aspartic Acid (COOH)" -1 biotype 254 OD2 "Aspartic Acid (COOH)" -1 biotype 255 HD2 "Aspartic Acid (COOH)" -1 biotype 256 N "Asparagine" 85 biotype 257 CA "Asparagine" 74 biotype 258 C "Asparagine" 82 biotype 259 HN "Asparagine" 88 biotype 260 O "Asparagine" 83 biotype 261 HA "Asparagine" 6 biotype 262 CB "Asparagine" 191 biotype 263 HB "Asparagine" 6 biotype 264 CG "Asparagine" 82 biotype 265 OD1 "Asparagine" 83 biotype 266 ND2 "Asparagine" 84 biotype 267 HD2 "Asparagine" 87 biotype 268 N "Glutamic Acid" 85 biotype 269 CA "Glutamic Acid" 74 biotype 270 C "Glutamic Acid" 82 biotype 271 HN "Glutamic Acid" 88 biotype 272 O "Glutamic Acid" 83 biotype 273 HA "Glutamic Acid" 6 biotype 274 CB "Glutamic Acid" 199 biotype 275 HB "Glutamic Acid" 6 biotype 276 CG "Glutamic Acid" 114 biotype 277 HG "Glutamic Acid" 6 biotype 278 CD "Glutamic Acid" 111 biotype 279 OE "Glutamic Acid" 112 biotype 280 N "Glutamic Acid (COOH)" -1 biotype 281 CA "Glutamic Acid (COOH)" -1 biotype 282 C "Glutamic Acid (COOH)" -1 biotype 283 HN "Glutamic Acid (COOH)" -1 biotype 284 O "Glutamic Acid (COOH)" -1 biotype 285 HA "Glutamic Acid (COOH)" -1 biotype 286 CB "Glutamic Acid (COOH)" -1 biotype 287 HB "Glutamic Acid (COOH)" -1 biotype 288 CG "Glutamic Acid (COOH)" -1 biotype 289 HG "Glutamic Acid (COOH)" -1 biotype 290 CD "Glutamic Acid (COOH)" -1 biotype 291 OE1 "Glutamic Acid (COOH)" -1 biotype 292 OE2 "Glutamic Acid (COOH)" -1 biotype 293 HE2 "Glutamic Acid (COOH)" -1 biotype 294 N "Glutamine" 85 biotype 295 CA "Glutamine" 74 biotype 296 C "Glutamine" 82 biotype 297 HN "Glutamine" 88 biotype 298 O "Glutamine" 83 biotype 299 HA "Glutamine" 6 biotype 300 CB "Glutamine" 192 biotype 301 HB "Glutamine" 6 biotype 302 CG "Glutamine" 2 biotype 303 HG "Glutamine" 6 biotype 304 CD "Glutamine" 82 biotype 305 OE1 "Glutamine" 83 biotype 306 NE2 "Glutamine" 84 biotype 307 HE2 "Glutamine" 87 biotype 308 N "Methionine" 85 biotype 309 CA "Methionine" 74 biotype 310 C "Methionine" 82 biotype 311 HN "Methionine" 88 biotype 312 O "Methionine" 83 biotype 313 HA "Methionine" 6 biotype 314 CB "Methionine" 196 biotype 315 HB "Methionine" 6 biotype 316 CG "Methionine" 63 biotype 317 HG "Methionine" 6 biotype 318 SD "Methionine" 54 biotype 319 CE "Methionine" 62 biotype 320 HE "Methionine" 6 biotype 321 N "Lysine" 85 biotype 322 CA "Lysine" 74 biotype 323 C "Lysine" 82 biotype 324 HN "Lysine" 88 biotype 325 O "Lysine" 83 biotype 326 HA "Lysine" 6 biotype 327 CB "Lysine" 200 biotype 328 HB "Lysine" 6 biotype 329 CG "Lysine" 2 biotype 330 HG "Lysine" 6 biotype 331 CD "Lysine" 2 biotype 332 HD "Lysine" 6 biotype 333 CE "Lysine" 133 biotype 334 HE "Lysine" 6 biotype 335 NZ "Lysine" 124 biotype 336 HZ "Lysine" 129 biotype 337 N "Lysine (NH2)" -1 biotype 338 CA "Lysine (NH2)" -1 biotype 339 C "Lysine (NH2)" -1 biotype 340 HN "Lysine (NH2)" -1 biotype 341 O "Lysine (NH2)" -1 biotype 342 HA "Lysine (NH2)" -1 biotype 343 CB "Lysine (NH2)" -1 biotype 344 HB "Lysine (NH2)" -1 biotype 345 CG "Lysine (NH2)" -1 biotype 346 HG "Lysine (NH2)" -1 biotype 347 CD "Lysine (NH2)" -1 biotype 348 HD "Lysine (NH2)" -1 biotype 349 CE "Lysine (NH2)" -1 biotype 350 HE "Lysine (NH2)" -1 biotype 351 NZ "Lysine (NH2)" -1 biotype 352 HZ "Lysine (NH2)" -1 biotype 353 N "Arginine" 85 biotype 354 CA "Arginine" 74 biotype 355 C "Arginine" 82 biotype 356 HN "Arginine" 88 biotype 357 O "Arginine" 83 biotype 358 HA "Arginine" 6 biotype 359 CB "Arginine" 202 biotype 360 HB "Arginine" 6 biotype 361 CG "Arginine" 144 biotype 362 HG "Arginine" 6 biotype 363 CD "Arginine" 143 biotype 364 HD "Arginine" 6 biotype 365 NE "Arginine" 137 biotype 366 HE "Arginine" 139 biotype 367 CZ "Arginine" 140 biotype 368 NH "Arginine" 136 biotype 369 HH "Arginine" 138 biotype 370 N "Ornithine" 85 biotype 371 CA "Ornithine" 74 biotype 372 C "Ornithine" 82 biotype 373 HN "Ornithine" 88 biotype 374 O "Ornithine" 83 biotype 375 HA "Ornithine" 6 biotype 376 CB "Ornithine" 2 biotype 377 HB "Ornithine" 6 biotype 378 CG "Ornithine" 2 biotype 379 HG "Ornithine" 6 biotype 380 CD "Ornithine" 133 biotype 381 HD "Ornithine" 6 biotype 382 NE "Ornithine" 124 biotype 383 HE "Ornithine" 129 biotype 384 N "MethylAlanine (AIB)" 85 biotype 385 CA "MethylAlanine (AIB)" 75 biotype 386 C "MethylAlanine (AIB)" 82 biotype 387 HN "MethylAlanine (AIB)" 88 biotype 388 O "MethylAlanine (AIB)" 83 biotype 389 CB "MethylAlanine (AIB)" 1 biotype 390 HB "MethylAlanine (AIB)" 6 biotype 391 N "Pyroglutamic Acid" 85 biotype 392 CA "Pyroglutamic Acid" 74 biotype 393 C "Pyroglutamic Acid" 82 biotype 394 HN "Pyroglutamic Acid" 88 biotype 395 O "Pyroglutamic Acid" 83 biotype 396 HA "Pyroglutamic Acid" 6 biotype 397 CB "Pyroglutamic Acid" 2 biotype 398 HB "Pyroglutamic Acid" 6 biotype 399 CG "Pyroglutamic Acid" 2 biotype 400 HG "Pyroglutamic Acid" 6 biotype 401 CD "Pyroglutamic Acid" 82 biotype 402 OE "Pyroglutamic Acid" 83 biotype 403 C "Formyl N-Terminus" 82 biotype 404 H "Formyl N-Terminus" 119 biotype 405 O "Formyl N-Terminus" 83 biotype 406 CH3 "Acetyl N-Terminus" 1 biotype 407 H "Acetyl N-Terminus" 6 biotype 408 C "Acetyl N-Terminus" 82 biotype 409 O "Acetyl N-Terminus" 83 biotype 410 N "Amide C-Terminus" 84 biotype 411 HN "Amide C-Terminus" 87 biotype 412 N "N-MeAmide C-Terminus" 85 biotype 413 HN "N-MeAmide C-Terminus" 88 biotype 414 CH3 "N-MeAmide C-Terminus" 89 biotype 415 H "N-MeAmide C-Terminus" 6 biotype 416 N "N-Terminal GLY" 124 biotype 417 CA "N-Terminal GLY" 133 biotype 418 C "N-Terminal GLY" 82 biotype 419 HN "N-Terminal GLY" 129 biotype 420 O "N-Terminal GLY" 83 biotype 421 HA "N-Terminal GLY" 6 biotype 422 N "N-Terminal ALA" 124 biotype 423 CA "N-Terminal ALA" 134 biotype 424 C "N-Terminal ALA" 82 biotype 425 HN "N-Terminal ALA" 129 biotype 426 O "N-Terminal ALA" 83 biotype 427 HA "N-Terminal ALA" 6 biotype 428 N "N-Terminal VAL" 124 biotype 429 CA "N-Terminal VAL" 134 biotype 430 C "N-Terminal VAL" 82 biotype 431 HN "N-Terminal VAL" 129 biotype 432 O "N-Terminal VAL" 83 biotype 433 HA "N-Terminal VAL" 6 biotype 434 N "N-Terminal LEU" 124 biotype 435 CA "N-Terminal LEU" 134 biotype 436 C "N-Terminal LEU" 82 biotype 437 HN "N-Terminal LEU" 129 biotype 438 O "N-Terminal LEU" 83 biotype 439 HA "N-Terminal LEU" 6 biotype 440 N "N-Terminal ILE" 124 biotype 441 CA "N-Terminal ILE" 134 biotype 442 C "N-Terminal ILE" 82 biotype 443 HN "N-Terminal ILE" 129 biotype 444 O "N-Terminal ILE" 83 biotype 445 HA "N-Terminal ILE" 6 biotype 446 N "N-Terminal SER" 124 biotype 447 CA "N-Terminal SER" 134 biotype 448 C "N-Terminal SER" 82 biotype 449 HN "N-Terminal SER" 129 biotype 450 O "N-Terminal SER" 83 biotype 451 HA "N-Terminal SER" 6 biotype 452 N "N-Terminal THR" 124 biotype 453 CA "N-Terminal THR" 134 biotype 454 C "N-Terminal THR" 82 biotype 455 HN "N-Terminal THR" 129 biotype 456 O "N-Terminal THR" 83 biotype 457 HA "N-Terminal THR" 6 biotype 458 N "N-Terminal CYS (SH)" 124 biotype 459 CA "N-Terminal CYS (SH)" 134 biotype 460 C "N-Terminal CYS (SH)" 82 biotype 461 HN "N-Terminal CYS (SH)" 129 biotype 462 O "N-Terminal CYS (SH)" 83 biotype 463 HA "N-Terminal CYS (SH)" 6 biotype 464 N "N-Terminal CYX (SS)" 124 biotype 465 CA "N-Terminal CYX (SS)" 134 biotype 466 C "N-Terminal CYX (SS)" 82 biotype 467 HN "N-Terminal CYX (SS)" 129 biotype 468 O "N-Terminal CYX (SS)" 83 biotype 469 HA "N-Terminal CYX (SS)" 6 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-)" -1 biotype 476 N "N-Terminal PRO" 125 biotype 477 CA "N-Terminal PRO" 134 biotype 478 C "N-Terminal PRO" 82 biotype 479 HN "N-Terminal PRO" 130 biotype 480 O "N-Terminal PRO" 83 biotype 481 HA "N-Terminal PRO" 6 biotype 482 CD "N-Terminal PRO" 133 biotype 483 HD "N-Terminal PRO" 6 biotype 484 N "N-Terminal PHE" 124 biotype 485 CA "N-Terminal PHE" 134 biotype 486 C "N-Terminal PHE" 82 biotype 487 HN "N-Terminal PHE" 129 biotype 488 O "N-Terminal PHE" 83 biotype 489 HA "N-Terminal PHE" 6 biotype 490 N "N-Terminal TYR" 124 biotype 491 CA "N-Terminal TYR" 134 biotype 492 C "N-Terminal TYR" 82 biotype 493 HN "N-Terminal TYR" 129 biotype 494 O "N-Terminal TYR" 83 biotype 495 HA "N-Terminal TYR" 6 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-)" -1 biotype 502 N "N-Terminal TRP" 124 biotype 503 CA "N-Terminal TRP" 134 biotype 504 C "N-Terminal TRP" 82 biotype 505 HN "N-Terminal TRP" 129 biotype 506 O "N-Terminal TRP" 83 biotype 507 HA "N-Terminal TRP" 6 biotype 508 N "N-Terminal HIS (+)" 124 biotype 509 CA "N-Terminal HIS (+)" 134 biotype 510 C "N-Terminal HIS (+)" 82 biotype 511 HN "N-Terminal HIS (+)" 129 biotype 512 O "N-Terminal HIS (+)" 83 biotype 513 HA "N-Terminal HIS (+)" 6 biotype 514 N "N-Terminal HIS (HD)" 124 biotype 515 CA "N-Terminal HIS (HD)" 134 biotype 516 C "N-Terminal HIS (HD)" 82 biotype 517 HN "N-Terminal HIS (HD)" 129 biotype 518 O "N-Terminal HIS (HD)" 83 biotype 519 HA "N-Terminal HIS (HD)" 6 biotype 520 N "N-Terminal HIS (HE)" 124 biotype 521 CA "N-Terminal HIS (HE)" 134 biotype 522 C "N-Terminal HIS (HE)" 82 biotype 523 HN "N-Terminal HIS (HE)" 129 biotype 524 O "N-Terminal HIS (HE)" 83 biotype 525 HA "N-Terminal HIS (HE)" 6 biotype 526 N "N-Terminal ASP" 124 biotype 527 CA "N-Terminal ASP" 134 biotype 528 C "N-Terminal ASP" 82 biotype 529 HN "N-Terminal ASP" 129 biotype 530 O "N-Terminal ASP" 83 biotype 531 HA "N-Terminal ASP" 6 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)" -1 biotype 538 N "N-Terminal ASN" 124 biotype 539 CA "N-Terminal ASN" 134 biotype 540 C "N-Terminal ASN" 82 biotype 541 HN "N-Terminal ASN" 129 biotype 542 O "N-Terminal ASN" 83 biotype 543 HA "N-Terminal ASN" 6 biotype 544 N "N-Terminal GLU" 124 biotype 545 CA "N-Terminal GLU" 134 biotype 546 C "N-Terminal GLU" 82 biotype 547 HN "N-Terminal GLU" 129 biotype 548 O "N-Terminal GLU" 83 biotype 549 HA "N-Terminal GLU" 6 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)" -1 biotype 556 N "N-Terminal GLN" 124 biotype 557 CA "N-Terminal GLN" 134 biotype 558 C "N-Terminal GLN" 82 biotype 559 HN "N-Terminal GLN" 129 biotype 560 O "N-Terminal GLN" 83 biotype 561 HA "N-Terminal GLN" 6 biotype 562 N "N-Terminal MET" 124 biotype 563 CA "N-Terminal MET" 134 biotype 564 C "N-Terminal MET" 82 biotype 565 HN "N-Terminal MET" 129 biotype 566 O "N-Terminal MET" 83 biotype 567 HA "N-Terminal MET" 6 biotype 568 N "N-Terminal LYS" 124 biotype 569 CA "N-Terminal LYS" 134 biotype 570 C "N-Terminal LYS" 82 biotype 571 HN "N-Terminal LYS" 129 biotype 572 O "N-Terminal LYS" 83 biotype 573 HA "N-Terminal LYS" 6 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)" -1 biotype 580 N "N-Terminal ARG" 124 biotype 581 CA "N-Terminal ARG" 134 biotype 582 C "N-Terminal ARG" 82 biotype 583 HN "N-Terminal ARG" 129 biotype 584 O "N-Terminal ARG" 83 biotype 585 HA "N-Terminal ARG" 6 biotype 586 N "N-Terminal ORN" 124 biotype 587 CA "N-Terminal ORN" 134 biotype 588 C "N-Terminal ORN" 82 biotype 589 HN "N-Terminal ORN" 129 biotype 590 O "N-Terminal ORN" 83 biotype 591 HA "N-Terminal ORN" 6 biotype 592 N "N-Terminal AIB" 124 biotype 593 CA "N-Terminal AIB" 135 biotype 594 C "N-Terminal AIB" 82 biotype 595 HN "N-Terminal AIB" 129 biotype 596 O "N-Terminal AIB" 83 biotype 597 N "C-Terminal GLY" 85 biotype 598 CA "C-Terminal GLY" 160 biotype 599 C "C-Terminal GLY" 111 biotype 600 HN "C-Terminal GLY" 88 biotype 601 OXT "C-Terminal GLY" 112 biotype 602 HA "C-Terminal GLY" 6 biotype 603 N "C-Terminal ALA" 85 biotype 604 CA "C-Terminal ALA" 161 biotype 605 C "C-Terminal ALA" 111 biotype 606 HN "C-Terminal ALA" 88 biotype 607 OXT "C-Terminal ALA" 112 biotype 608 HA "C-Terminal ALA" 6 biotype 609 N "C-Terminal VAL" 85 biotype 610 CA "C-Terminal VAL" 161 biotype 611 C "C-Terminal VAL" 111 biotype 612 HN "C-Terminal VAL" 88 biotype 613 OXT "C-Terminal VAL" 112 biotype 614 HA "C-Terminal VAL" 6 biotype 615 N "C-Terminal LEU" 85 biotype 616 CA "C-Terminal LEU" 161 biotype 617 C "C-Terminal LEU" 111 biotype 618 HN "C-Terminal LEU" 88 biotype 619 OXT "C-Terminal LEU" 112 biotype 620 HA "C-Terminal LEU" 6 biotype 621 N "C-Terminal ILE" 85 biotype 622 CA "C-Terminal ILE" 161 biotype 623 C "C-Terminal ILE" 111 biotype 624 HN "C-Terminal ILE" 88 biotype 625 OXT "C-Terminal ILE" 112 biotype 626 HA "C-Terminal ILE" 6 biotype 627 N "C-Terminal SER" 85 biotype 628 CA "C-Terminal SER" 161 biotype 629 C "C-Terminal SER" 111 biotype 630 HN "C-Terminal SER" 88 biotype 631 OXT "C-Terminal SER" 112 biotype 632 HA "C-Terminal SER" 6 biotype 633 N "C-Terminal THR" 85 biotype 634 CA "C-Terminal THR" 161 biotype 635 C "C-Terminal THR" 111 biotype 636 HN "C-Terminal THR" 88 biotype 637 OXT "C-Terminal THR" 112 biotype 638 HA "C-Terminal THR" 6 biotype 639 N "C-Terminal CYS (SH)" 85 biotype 640 CA "C-Terminal CYS (SH)" 161 biotype 641 C "C-Terminal CYS (SH)" 111 biotype 642 HN "C-Terminal CYS (SH)" 88 biotype 643 OXT "C-Terminal CYS (SH)" 112 biotype 644 HA "C-Terminal CYS (SH)" 6 biotype 645 N "C-Terminal CYX (SS)" 85 biotype 646 CA "C-Terminal CYX (SS)" 161 biotype 647 C "C-Terminal CYX (SS)" 111 biotype 648 HN "C-Terminal CYX (SS)" 88 biotype 649 OXT "C-Terminal CYX (SS)" 112 biotype 650 HA "C-Terminal CYX (SS)" 6 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-)" -1 biotype 657 N "C-Terminal PRO" 86 biotype 658 CA "C-Terminal PRO" 163 biotype 659 C "C-Terminal PRO" 111 biotype 660 OXT "C-Terminal PRO" 112 biotype 661 HA "C-Terminal PRO" 6 biotype 662 N "C-Terminal PHE" 85 biotype 663 CA "C-Terminal PHE" 161 biotype 664 C "C-Terminal PHE" 111 biotype 665 HN "C-Terminal PHE" 88 biotype 666 OXT "C-Terminal PHE" 112 biotype 667 HA "C-Terminal PHE" 6 biotype 668 N "C-Terminal TYR" 85 biotype 669 CA "C-Terminal TYR" 161 biotype 670 C "C-Terminal TYR" 111 biotype 671 HN "C-Terminal TYR" 88 biotype 672 OXT "C-Terminal TYR" 112 biotype 673 HA "C-Terminal TYR" 6 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-)" -1 biotype 680 N "C-Terminal TRP" 85 biotype 681 CA "C-Terminal TRP" 161 biotype 682 C "C-Terminal TRP" 111 biotype 683 HN "C-Terminal TRP" 88 biotype 684 OXT "C-Terminal TRP" 112 biotype 685 HA "C-Terminal TRP" 6 biotype 686 N "C-Terminal HIS (+)" 85 biotype 687 CA "C-Terminal HIS (+)" 161 biotype 688 C "C-Terminal HIS (+)" 111 biotype 689 HN "C-Terminal HIS (+)" 88 biotype 690 OXT "C-Terminal HIS (+)" 112 biotype 691 HA "C-Terminal HIS (+)" 6 biotype 692 N "C-Terminal HIS (HD)" 85 biotype 693 CA "C-Terminal HIS (HD)" 161 biotype 694 C "C-Terminal HIS (HD)" 111 biotype 695 HN "C-Terminal HIS (HD)" 88 biotype 696 OXT "C-Terminal HIS (HD)" 112 biotype 697 HA "C-Terminal HIS (HD)" 6 biotype 698 N "C-Terminal HIS (HE)" 85 biotype 699 CA "C-Terminal HIS (HE)" 161 biotype 700 C "C-Terminal HIS (HE)" 111 biotype 701 HN "C-Terminal HIS (HE)" 88 biotype 702 OXT "C-Terminal HIS (HE)" 112 biotype 703 HA "C-Terminal HIS (HE)" 6 biotype 704 N "C-Terminal ASP" 85 biotype 705 CA "C-Terminal ASP" 161 biotype 706 C "C-Terminal ASP" 111 biotype 707 HN "C-Terminal ASP" 88 biotype 708 OXT "C-Terminal ASP" 112 biotype 709 HA "C-Terminal ASP" 6 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)" -1 biotype 716 N "C-Terminal ASN" 85 biotype 717 CA "C-Terminal ASN" 161 biotype 718 C "C-Terminal ASN" 111 biotype 719 HN "C-Terminal ASN" 88 biotype 720 OXT "C-Terminal ASN" 112 biotype 721 HA "C-Terminal ASN" 6 biotype 722 N "C-Terminal GLU" 85 biotype 723 CA "C-Terminal GLU" 161 biotype 724 C "C-Terminal GLU" 111 biotype 725 HN "C-Terminal GLU" 88 biotype 726 OXT "C-Terminal GLU" 112 biotype 727 HA "C-Terminal GLU" 6 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)" -1 biotype 734 N "C-Terminal GLN" 85 biotype 735 CA "C-Terminal GLN" 161 biotype 736 C "C-Terminal GLN" 111 biotype 737 HN "C-Terminal GLN" 88 biotype 738 OXT "C-Terminal GLN" 112 biotype 739 HA "C-Terminal GLN" 6 biotype 740 N "C-Terminal MET" 85 biotype 741 CA "C-Terminal MET" 161 biotype 742 C "C-Terminal MET" 111 biotype 743 HN "C-Terminal MET" 88 biotype 744 OXT "C-Terminal MET" 112 biotype 745 HA "C-Terminal MET" 6 biotype 746 N "C-Terminal LYS" 85 biotype 747 CA "C-Terminal LYS" 161 biotype 748 C "C-Terminal LYS" 111 biotype 749 HN "C-Terminal LYS" 88 biotype 750 OXT "C-Terminal LYS" 112 biotype 751 HA "C-Terminal LYS" 6 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)" -1 biotype 758 N "C-Terminal ARG" 85 biotype 759 CA "C-Terminal ARG" 161 biotype 760 C "C-Terminal ARG" 111 biotype 761 HN "C-Terminal ARG" 88 biotype 762 OXT "C-Terminal ARG" 112 biotype 763 HA "C-Terminal ARG" 6 biotype 764 N "C-Terminal ORN" 85 biotype 765 CA "C-Terminal ORN" 161 biotype 766 C "C-Terminal ORN" 111 biotype 767 HN "C-Terminal ORN" 88 biotype 768 OXT "C-Terminal ORN" 112 biotype 769 HA "C-Terminal ORN" 6 biotype 770 N "C-Terminal AIB" 85 biotype 771 CA "C-Terminal AIB" 162 biotype 772 C "C-Terminal AIB" 111 biotype 773 HN "C-Terminal AIB" 88 biotype 774 OXT "C-Terminal AIB" 112 biotype 2001 O "Water" 164 biotype 2002 H "Water" 165 biotype 2003 NA "Sodium Ion" 173 biotype 2004 K "Potassium Ion" 174 biotype 2005 MG "Magnesium Ion" 177 biotype 2006 CA "Calcium Ion" 178 biotype 2007 CL "Chloride Ion" 182