diff --git a/tools/moltemplate/common/oplsaa/alternate_oplsaa_file/README_alternate_atom_numbers.txt b/tools/moltemplate/common/oplsaa/alternate_oplsaa_file/README_alternate_atom_numbers.txt deleted file mode 100644 index a5ce2304aa..0000000000 --- a/tools/moltemplate/common/oplsaa/alternate_oplsaa_file/README_alternate_atom_numbers.txt +++ /dev/null @@ -1,52 +0,0 @@ -MOST USERS CAN IGNORE THIS DIRECTORY. - -This is the original version of oplsaa.txt released with -moltemplate version 1.20. Later on I decided to direct -users to the (hopefully current) version of the "oplsaa.prm" -file distributed with TINKER's force-field-explorer program. - -http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm -http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm - -The original oplsaa.txt from moltemplate version 1.20 file is located here. -Feel free to pick whichever one works well for your application, but -if you publish a paper using these parameters please cite TINKER, -since that appears to be the source of all of these files. -I think these are the relevant citations: - -Ponder, J. W., & Richards, F. M. (1987). "An efficient newton‐like method for molecular mechanics energy minimization of large molecules. Journal of Computational Chemistry", 8(7), 1016-1024. - -Ponder, J. W, (2004) "TINKER: Software tools for molecular design", http://dasher.wustl.edu/tinker/ - - -Here is a discussion of a difference between these two files: - ->> On Fri, Apr 11, 2014 at 6:44 PM, Andrew Jewett wrote: ->> Jason ->> Lambert graciously wrote the "oplsaa_moltemplate.py" script and ->> provided the "oplsaa.txt" file which it reads as an input file (after ->> some minor manual editing on the part of the user). I did some ->> googling, and I noticed that this file is very similar to the ->> "oplsaa.prm" file located at this web site: ->> ->> http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm ->> ->> I suspect it uses the same parameter conventions. ->> ->> However I just realized that the two files are not identical. (I am ->> emailing Jason now to ask about the difference.) ->> ->> Where did you get the data for the "oplsaa.txt" file? More ->> specifically, where do the atom numbers come from? - ->On Tue, Apr 15, 2014 at 6:06 PM, jason Lambert wrote: ->To be honest I do not know the original source of the OPLSA force -> field file. The file was provided by a graduate student from a group -> I worked with and I did not question it other than spot checking with -> values that were published. I am surprised that the files are different. -> Anyways, I am not aware of any logic to the observed switches in -> the parameters. I did a diff -y on the two files and the difference is -> primarily atom switching. The code works with either one though -> so it is not a problem. We can provide a link to the prm file as well. -> I know I added some dihedrals explicitly but the ones I added were -> already encompassed by the dihedrals containing wild cards. diff --git a/tools/moltemplate/common/oplsaa/alternate_oplsaa_file/oplsaa.txt b/tools/moltemplate/common/oplsaa/alternate_oplsaa_file/oplsaa.txt deleted file mode 100644 index d39a40030f..0000000000 --- a/tools/moltemplate/common/oplsaa/alternate_oplsaa_file/oplsaa.txt +++ /dev/null @@ -1,5971 +0,0 @@ -# This text is similar but not identical to this file: -# http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm -# The difference appears to be the atom numbering and switching. -# If you can help us figure out which numbering convention we should use -# please email us at jewett.aij@gmail.com and jlamber9@gmail.com - - ############################## - ## ## - ## Force Field Definition ## - ## ## - ############################## - - -#forcefield OPLS-AA -#vdwindex TYPE -#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 -#electric 332.06 -#dielectric 1.0 - - - ############################# - ## ## - ## Literature References ## - ## ## - ############################# - - -#The parameters supplied with TINKER are from "OPLS All-Atom Parameters -#for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as -#provided by W. L. Jorgensen, Yale University during June 2009. These -#parameters are taken from those distributed with BOSS Version 4.8. - -#Note that "atom type" numbers and not "atom class" numbers are used -#to index van der Waals parameters, see the "vdwindex" keyword above - -#The atom types with (UA) in the description are "united atom" values, -#ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their -#attached atoms. All other parameters are "all-atom", OPLS-AA, including -#explicit hydrogen atoms. - - - ############################# - ## ## - ## Atom Type Definitions ## - ## ## - ############################# - - -atom 1 1 F "Fluoride -CH2-F (UA)" 9 18.998 1 -atom 2 2 C2 "Fluoride -CH2-F (UA)" 6 14.027 2 -atom 3 3 C "Acetic Acid -COOH (UA)" 6 12.011 3 -atom 4 4 O "Acetic Acid >C=O (UA)" 8 15.999 1 -atom 5 5 OH "Acetic Acid -OH (UA)" 8 15.999 2 -atom 6 6 C3 "Acetic Acid CH3- (UA)" 6 15.035 1 -atom 7 7 HO "Acetic Acid -OH (UA)" 1 1.008 1 -atom 8 8 C4 "Methane CH4 (UA)" 6 16.043 0 -atom 9 6 C3 "Ethane CH3- (UA)" 6 15.035 1 -atom 10 6 C3 "N-Alkane CH3- (UA)" 6 15.035 1 -atom 11 6 C3 "Isobutane CH3- (UA)" 6 15.035 1 -atom 12 6 C3 "Neopentane CH3- (UA)" 6 15.035 1 -atom 13 2 C2 "Alkanes -CH2- (UA)" 6 14.027 2 -atom 14 9 C9 "1-Alkene CH2= (UA)" 6 14.027 1 -atom 15 10 CH "Isobutane CH (UA)" 6 13.019 3 -atom 16 11 C8 "2-Alkene -CH= (UA)" 6 13.019 2 -atom 17 12 CD "Aromatic CH (UA)" 6 13.019 2 -atom 18 13 CT "Neopentane C (UA)" 6 12.011 4 -atom 19 14 C7 "Isobutene >C= (UA)" 6 12.011 3 -atom 20 5 OH "Alcohol OH (UA)" 8 15.999 2 -atom 21 7 HO "Alcohol OH (UA)" 1 1.008 1 -atom 22 6 C3 "Methanol CH3- (UA)" 6 15.035 1 -atom 23 2 C2 "Ethanol -CH2OH (UA)" 6 14.027 2 -atom 24 15 SH "Hydrogen Sulfide H2S" 16 32.060 2 -atom 25 15 SH "Alkyl Sulfide RSH (UA)" 16 32.060 2 -atom 26 16 S "Thioether RSR (UA)" 16 32.060 2 -atom 27 16 S "Disulfide RSSR (UA)" 16 32.060 2 -atom 28 17 HS "Hydrogen Sulfide H2S" 1 1.008 1 -atom 29 17 HS "Alkyl Sulfide RSH (UA)" 1 1.008 1 -atom 30 6 C3 "Methyl Sulfide CH3 (UA)" 6 15.035 1 -atom 31 2 C2 "Alkyl Sulfide CH2 (UA)" 6 14.027 2 -atom 32 6 C3 "Thioether CH3 (UA)" 6 15.035 1 -atom 33 2 C2 "Thioether CH2 (UA)" 6 14.027 2 -atom 34 6 C3 "Disulfide CH3 (UA)" 6 15.035 1 -atom 35 2 C2 "Disulfide CH2 (UA)" 6 14.027 2 -atom 36 18 NZ "Acetonitrile -CN (UA)" 7 14.007 1 -atom 37 19 CZ "Acetonitrile -CN (UA)" 6 12.011 2 -atom 38 6 C3 "Acetonitrile CH3 (UA)" 6 15.035 1 -atom 39 20 OW "TIP5P Water O" 8 15.999 4 -atom 40 21 HW "TIP5P Water H" 1 1.008 1 -atom 41 22 LP "TIP5P Water M" 99 0.000 1 -atom 42 23 DM "Dummy Atom" 99 0.000 0 -atom 43 24 He "Helium Atom" 2 4.003 0 -atom 44 25 Ne "Neon Atom" 10 20.179 0 -atom 45 26 Ar "Argon Atom" 18 39.948 0 -atom 46 27 Kr "Krypton Atom" 36 83.800 0 -atom 47 28 Xe "Xenon Atom" 54 131.300 0 -atom 48 10 CH "Isopropanol >CHOH (UA)" 6 13.019 3 -atom 49 13 CT "t-Butanol COH (UA)" 6 12.011 4 -atom 50 29 OS "Ether ROR (UA)" 8 15.999 2 -atom 51 6 C3 "Ether CH3-OR (UA)" 6 15.035 1 -atom 52 2 C2 "Ether -CH2-OR (UA)" 6 14.027 2 -atom 53 20 OW "TIP3P Water O" 8 15.999 2 -atom 54 21 HW "TIP3P Water H" 1 1.008 1 -atom 55 20 OW "TIP4P Water O" 8 15.999 3 -atom 56 21 HW "TIP4P Water H" 1 1.008 1 -atom 57 22 LP "TIP4P Water M" 99 0.000 1 -atom 58 20 OW "TIP3F Water O" 8 15.999 2 -atom 59 21 HW "TIP3F Water H" 1 1.008 1 -atom 60 2 C2 "Methylene Chloride (UA)" 6 14.027 2 -atom 61 30 Cl "Methylene Chloride (UA)" 17 35.453 1 -atom 62 10 CH "Chloroform CHCl3 (UA)" 6 12.011 3 -atom 63 30 Cl "Chloroform CHCl3 (UA)" 17 35.453 1 -atom 64 13 CT "Carbon Tetrachloride" 6 12.011 4 -atom 65 30 Cl "Carbon Tetrachloride" 17 35.453 1 -atom 66 31 SZ "DMSO >S=O (UA)" 16 32.060 3 -atom 67 32 OY "DMSO >S=O (UA)" 8 15.999 1 -atom 68 6 C3 "DMSO CH3- (UA)" 6 15.035 1 -atom 69 33 NT "Ammonia NH3" 7 14.007 3 -atom 70 34 H "Ammonia NH3" 1 1.008 1 -atom 71 4 O "DMF C=O (UA)" 8 15.999 1 -atom 72 35 N "DMF CON< (UA)" 7 14.007 3 -atom 73 3 C "DMF C=O (UA)" 6 12.011 3 -atom 74 6 C3 "DMF CH3- (UA)" 6 15.035 1 -atom 75 20 OW "SPC Water O" 8 15.999 2 -atom 76 21 HW "SPC Water H" 1 1.008 1 -atom 77 13 CT "Alkane CH3-" 6 12.011 4 -atom 78 13 CT "Alkane -CH2-" 6 12.011 4 -atom 79 13 CT "Alkane >CH-" 6 12.011 4 -atom 80 13 CT "Methane CH4" 6 12.011 4 -atom 81 13 CT "Alkane >C<" 6 12.011 4 -atom 82 36 HC "Alkane H-C" 1 1.008 1 -atom 83 37 CM "Alkene R2-C=" 6 12.011 3 -atom 84 37 CM "Alkene RH-C=" 6 12.011 3 -atom 85 37 CM "Alkene H2-C=" 6 12.011 3 -atom 86 36 HC "Alkene H-C=" 1 1.008 1 -atom 87 38 CA "Aromatic C" 6 12.011 3 -atom 88 39 HA "Aromatic H-C" 1 1.008 1 -atom 89 38 CA "Naphthalene Fusion C" 6 12.011 3 -atom 90 13 CT "Ethyl Benzene CH3-" 6 12.011 4 -atom 91 13 CT "Ethyl Benzene -CH2-" 6 12.011 4 -atom 92 40 C= "Diene =CH-CH=" 6 12.011 3 -atom 93 5 OH "Alcohol -OH" 8 15.999 2 -atom 94 7 HO "Alcohol -OH" 1 1.008 1 -atom 95 36 HC "Methanol CH3-" 1 1.008 1 -atom 96 13 CT "Alcohol CH3OH & RCH2OH" 6 12.011 4 -atom 97 13 CT "Alcohol R2CHOH" 6 12.011 4 -atom 98 13 CT "Alcohol R3COH" 6 12.011 4 -atom 99 13 CT "Trifluoroethanol -CH2-" 6 12.011 4 -atom 100 13 CT "Trifluoroethanol CF3-" 6 12.011 4 -atom 101 5 OH "Trifluoroethanol -OH" 8 15.999 2 -atom 102 7 HO "Trifluoroethanol -OH" 1 1.008 1 -atom 103 1 F "Trifluoroethanol F" 9 18.998 1 -atom 104 36 HC "Trifluoroethanol -CH2-" 1 1.008 1 -atom 105 38 CA "Phenol C-OH" 6 12.011 3 -atom 106 5 OH "Phenol -OH" 8 15.999 2 -atom 107 7 HO "Phenol -OH" 1 1.008 1 -atom 108 5 OH "Diol -OH" 8 15.999 2 -atom 109 7 HO "Diol -OH" 1 1.008 1 -atom 110 5 OH "Triol -OH" 8 15.999 2 -atom 111 7 HO "Triol -OH" 1 1.008 1 -atom 112 13 CT "Diol & Triol -CH2OH" 6 12.011 4 -atom 113 13 CT "Diol & Triol -CHROH" 6 12.011 4 -atom 114 13 CT "Diol & Triol -CR2OH" 6 12.011 4 -atom 115 36 HC "Diol & Triol H-COH" 1 1.008 1 -atom 116 29 OS "Diphenyl Ether" 8 15.999 2 -atom 117 40 C= "Diene =CR-CR=" 6 12.011 3 -atom 118 29 OS "Anisole -OCH3" 8 15.999 1 -atom 119 29 OS "Dialkyl Ether -O-" 8 15.999 2 -atom 120 13 CT "Methyl Ether CH3OR" 6 12.011 4 -atom 121 13 CT "Ethyl Ether -CH2OR" 6 12.011 4 -atom 122 13 CT "Isopropyl Ether >CHOR" 6 12.011 4 -atom 123 13 CT "t-Butyl Ether COR" 6 12.011 4 -atom 124 36 HC "Alkyl Ether H-COR" 1 1.008 1 -atom 125 29 OS "Acetal RO-CR2OX" 8 15.999 4 -atom 126 5 OH "Hemiacetal -OH" 8 15.999 2 -atom 127 7 HO "Hemiacetal -OH" 1 1.008 1 -atom 128 41 CO "Acetal RO-CH2-OR" 6 12.011 4 -atom 129 36 HC "Acetal RO-CH2-OR" 1 1.008 1 -atom 130 41 CO "Hemiacetal RO-CH2-OH" 6 12.011 4 -atom 131 36 HC "Hemiacetal RO-CH2-OH" 1 1.008 1 -atom 132 41 CO "Acetal RO-CHR-OR" 6 12.011 4 -atom 133 36 HC "Acetal RO-CHR-OR" 1 1.008 1 -atom 134 41 CO "Hemiacetal RO-CHR-OH" 6 12.011 4 -atom 135 36 HC "Hemiacetal RO-CHR-OH" 1 1.008 1 -atom 136 41 CO "Acetal RO-CR2-OR" 6 12.011 4 -atom 137 41 CO "Hemiacetal RO-CR2-OH" 6 12.011 4 -atom 138 38 CA "Anisole C-OCH3" 6 12.011 4 -atom 139 15 SH "Thiol -SH" 16 32.060 2 -atom 140 15 SH "Hydrogen Sulfide H2S" 16 32.060 2 -atom 141 16 S "Sulfide -S-" 16 32.060 2 -atom 142 16 S "Disulfide -S-S-" 16 32.060 2 -atom 143 17 HS "Thiol -SH" 1 1.008 1 -atom 144 17 HS "Hydrogen Sulfide H2S" 1 1.008 1 -atom 145 13 CT "Thiol -CH2-SH" 6 12.011 4 -atom 146 13 CT "Thiol >CH-SH" 6 12.011 4 -atom 147 13 CT "Thiol C-SH" 6 12.011 4 -atom 148 13 CT "Methyl Sulfide CH3-SR" 6 12.011 4 -atom 149 13 CT "Sulfide RCH2-SR" 6 12.011 4 -atom 150 13 CT "Sulfide R2CH-SR" 6 12.011 4 -atom 151 13 CT "Sulfide R3C-SR" 6 12.011 4 -atom 152 13 CT "Disulfide CH3-S-SR" 6 12.011 4 -atom 153 13 CT "Disulfide RCH2-S-SR" 6 12.011 4 -atom 154 13 CT "Disulfide R2CH-S-SR" 6 12.011 4 -atom 155 13 CT "Disulfide R3C-S-SR" 6 12.011 4 -atom 156 13 CT "Methanethiol CH3-SH" 6 12.011 4 -atom 157 13 CT "Benzyl Alcohol -CH2OH" 6 12.011 4 -atom 158 13 CT "Benzyl Alcohol -CHROH" 6 12.011 4 -atom 159 13 CT "Benzyl Alcohol -CR2OH" 6 12.011 4 -atom 160 38 CA "Benzyl Alcohol/Nitrile" 6 12.011 3 -atom 161 16 S "Thioanisole -SCH3" 16 32.060 2 -atom 162 13 CT "RCH2-NH2 & GLY CA" 6 12.011 4 -atom 163 13 CT "RCHR-NH2 & ALA CA" 6 12.011 4 -atom 164 13 CT "R3C-NH2 & AIB CA" 6 12.011 4 -atom 165 30 Cl "Chloroalkene Cl-CH=" 17 35.453 1 -atom 166 37 CM "Chloroalkene Cl-CH=" 6 12.011 3 -atom 167 38 CA "Thioanisole C-SCH3" 6 12.011 3 -atom 168 13 CT "Amide -NH-CHR2" 6 12.011 4 -atom 169 13 CT "Amide -NH-CR3" 6 12.011 4 -atom 170 3 C "Benzophenone C=O" 6 12.011 3 -atom 171 3 C "Benzaldehyde C=O" 6 12.011 3 -atom 172 3 C "Acetophenone C=O" 6 12.011 3 -atom 173 3 C "Benzamide C=O" 6 12.011 3 -atom 174 3 C "Amide C=O" 6 12.011 3 -atom 175 4 O "Amide C=O" 8 15.999 1 -atom 176 35 N "Amide -CO-NH2" 7 14.007 3 -atom 177 35 N "Amide -CO-NHR" 7 14.007 3 -atom 178 35 N "Amide -CO-NR2" 7 14.007 3 -atom 179 34 H "Amide -CO-NH2" 1 1.008 1 -atom 180 34 H "Amide -CO-NHR" 1 1.008 1 -atom 181 13 CT "Amide -NH-CH3" 6 12.011 4 -atom 182 13 CT "Amide -NR-CH3" 6 12.011 4 -atom 183 13 CT "Amide -NH-CH2R" 6 12.011 4 -atom 184 13 CT "Amide -NR-CH2R & PRO CD" 6 12.011 4 -atom 185 13 CT "Amide -NR-CHR2 & PRO CA" 6 12.011 4 -atom 186 3 C "Urea C=O" 6 12.011 3 -atom 187 4 O "Urea C=O" 8 15.999 1 -atom 188 35 N "Urea -NH2" 7 14.007 3 -atom 189 34 H "Urea -NH2" 1 1.008 1 -atom 190 35 N "Imide -NH-" 7 14.007 3 -atom 191 3 C "Imide C=O" 6 12.011 3 -atom 192 4 O "Imide C=O" 8 15.999 1 -atom 193 34 H "Imide -NH-" 1 1.008 1 -atom 194 36 HC "Formimide H-C=O" 1 1.008 1 -atom 195 13 CT "Imide CH3-CONHCO-" 6 12.011 4 -atom 196 13 CT "Imide -CH2-CONHCO-" 6 12.011 4 -atom 197 13 CT "Imide >CH-CONHCO-" 6 12.011 4 -atom 198 13 CT "Imide C-CONHCO-" 6 12.011 4 -atom 199 38 CA "Benzonitrile C-CN" 6 12.011 3 -atom 200 19 CZ "Benzonitrile -CN" 6 12.011 2 -atom 201 18 NZ "Benzonitrile -CN" 7 14.007 1 -atom 202 38 CA "Chlorobenzene C-Cl" 6 12.011 3 -atom 203 30 Cl "Chlorobenzene C-Cl" 17 35.453 1 -atom 204 35 N "N-Phenylacetamide N" 7 14.007 3 -atom 205 38 CA "N-Phenylacetamide N-CA" 6 12.011 3 -atom 206 3 C "Carboxylic Acid -COOH" 6 12.011 3 -atom 207 5 OH "Carboxylic Acid C=O" 8 15.999 1 -atom 208 4 O "Carboxylic Acid -OH" 8 15.999 2 -atom 209 7 HO "Carboxylic Acid -COOH" 1 1.008 1 -atom 210 3 C "Carboxylate COO-" 6 12.011 3 -atom 211 42 O2 "Carboxylate COO-" 8 15.999 1 -atom 212 13 CT "Carboxylate CH3-COO-" 6 12.011 4 -atom 213 13 CT "Carboxylate RCH2-COO-" 6 12.011 4 -atom 214 13 CT "Carboxylate R2CH-COO-" 6 12.011 4 -atom 215 13 CT "Carboxylate R3C-COO-" 6 12.011 4 -atom 216 3 C "Aldehyde/Acyl Halide C=O" 6 12.011 3 -atom 217 4 O "Aldyhyde/Acyl Halide C=O" 8 15.999 1 -atom 218 36 HC "Aldehyde/Formamide HCO-" 1 1.008 1 -atom 219 3 C "Ketone C=O" 6 12.011 3 -atom 220 4 O "Ketone C=O" 8 15.999 1 -atom 221 36 HC "Acyl H-C-COX" 1 1.008 1 -atom 222 13 CT "C-Terminal ALA CA" 6 12.011 4 -atom 223 13 CT "C-Terminal GLY CA" 6 12.011 4 -atom 224 13 CT "C-Terminal AIB CA" 6 12.011 4 -atom 225 13 CT "C-Terminal PRO CA" 6 12.011 4 -atom 226 43 N3 "Ammonium NH4+" 7 14.007 4 -atom 227 43 N3 "Ammonium RNH3+" 7 14.007 4 -atom 228 43 N3 "Ammonium R4N+" 7 14.007 4 -atom 229 44 H3 "Ammonium NH4+" 1 1.008 1 -atom 230 44 H3 "Ammonium RNH3+" 1 1.008 1 -atom 231 13 CT "Ammonium CH3-NH3+" 6 12.011 4 -atom 232 13 CT "CH3NH3+/N-Term GLY CA" 6 12.011 4 -atom 233 13 CT "RCH2NH3+/N-Term ALA CA" 6 12.011 4 -atom 234 13 CT "R3C-NH3+/N-Term AIB CA" 6 12.011 4 -atom 235 13 CT "N-Terminal PRO CA" 6 12.011 4 -atom 236 13 CT "N-Terminal PRO CD" 6 12.011 4 -atom 237 13 CT "Ammonium CH3-NH2R+" 6 12.011 4 -atom 238 13 CT "GLY Zwitterion CA" 6 12.011 4 -atom 239 13 CT "ALA Zwitterion CA" 6 12.011 4 -atom 240 45 N2 "Guanidinium -NH2" 7 14.007 3 -atom 241 44 H3 "Guanidinium -NH2" 1 1.008 1 -atom 242 38 CA "Guanidinium C+" 6 12.011 3 -atom 243 45 N2 "Guanidinium -NHR" 7 14.007 3 -atom 244 44 H3 "Guanidinium -NHR" 1 1.008 1 -atom 245 13 CT "Me Guanidinium CH3-" 6 12.011 4 -atom 246 13 CT "Et Guanidinium CH3-" 6 12.011 4 -atom 247 13 CT "Et Guan -CH2- & ARG CD" 6 12.011 4 -atom 248 13 CT "Pr Guan -CH2- & ARG CG" 6 12.011 4 -atom 249 43 N3 "Ammonium R2NH2+" 7 14.007 4 -atom 250 44 H3 "Ammonium R2NH2+" 1 1.008 1 -atom 251 46 NC "Diaminopyridine N1" 7 14.007 2 -atom 252 38 CA "Diaminopyridine C2" 6 12.011 3 -atom 253 45 N2 "Diaminopyridine -NH2" 7 14.007 3 -atom 254 34 H "Diaminopyridine -NH2" 1 1.008 3 -atom 255 38 CA "Diaminopyridine C3" 6 12.011 3 -atom 256 39 HA "Diaminopyridine H3" 1 1.008 1 -atom 257 38 CA "Diaminopyridine C4" 6 12.011 3 -atom 258 39 HA "Diaminopyridine H4" 1 1.008 1 -atom 259 47 NA "Uracil & Thymine N1" 7 14.007 3 -atom 260 3 C "Uracil & Thymine C2" 6 12.011 3 -atom 261 47 NA "Uracil & Thymine N3" 7 14.007 3 -atom 262 3 C "Uracil & Thymine C4" 6 12.011 3 -atom 263 37 CM "Uracil & Thymine C5" 6 12.011 3 -atom 264 37 CM "Uracil & Thymine C6" 6 12.011 3 -atom 265 34 H "Uracil & Thymine HN1" 1 1.008 1 -atom 266 4 O "Uracil & Thymine O2" 8 15.999 1 -atom 267 34 H "Uracil & Thymine HN3" 1 1.008 1 -atom 268 4 O "Uracil & Thymine O4" 8 15.999 1 -atom 269 36 HC "Uracil & Thymine HC5" 1 1.008 1 -atom 270 36 HC "Uracil & Thymine HC6" 1 1.008 1 -atom 271 13 CT "Thymine CH3-" 6 12.011 4 -atom 272 36 HC "Thymine CH3-" 1 1.008 1 -atom 273 47 NA "Cytosine N1" 7 14.007 3 -atom 274 3 C "Cytosine C2" 6 12.011 3 -atom 275 46 NC "Cytosine N3" 7 14.007 2 -atom 276 38 CA "Cytosine C4" 6 12.011 3 -atom 277 37 CM "Cytosine C5" 6 12.011 3 -atom 278 37 CM "Cytosine C6" 6 12.011 3 -atom 279 34 H "Cytosine HN1" 1 1.008 1 -atom 280 4 O "Cytosine O2" 8 15.999 1 -atom 281 45 N2 "Cytosine NH2-" 7 14.007 3 -atom 282 34 H "Cytosine NH2- (N3)" 1 1.008 1 -atom 283 34 H "Cytosine NH2- (C5)" 1 1.008 1 -atom 284 36 HC "Cytosine HC5" 1 1.008 1 -atom 285 48 H4 "Cytosine HC6" 1 1.008 1 -atom 286 46 NC "Adenine N1" 7 14.007 2 -atom 287 49 CQ "Adenine C2" 6 12.011 3 -atom 288 46 NC "Adenine N3" 7 14.007 2 -atom 289 50 CB "Adenine C4" 6 12.011 3 -atom 290 50 CB "Adenine C5" 6 12.011 3 -atom 291 38 CA "Adenine C6" 6 12.011 3 -atom 292 51 NB "Adenine & Guanine N7" 7 14.007 2 -atom 293 52 CK "Adenine & Guanine C8" 6 12.011 3 -atom 294 47 NA "Adenine & Guanine N9" 7 14.007 2 -atom 295 53 H5 "Adenine HC2" 1 1.008 1 -atom 296 45 N2 "Adenine NH2-" 7 14.007 3 -atom 297 34 H "Adenine NH2- (N1)" 1 1.008 1 -atom 298 34 H "Adenine NH2- (C5)" 1 1.008 1 -atom 299 53 H5 "Adenine & Guanine HC8" 1 1.008 1 -atom 300 34 H "Adenine & Guanine HN9" 1 1.008 1 -atom 301 47 NA "Guanine N1" 7 14.007 3 -atom 302 38 CA "Guanine C2" 6 12.011 3 -atom 303 46 NC "Guanine N3" 7 14.007 2 -atom 304 50 CB "Guanine C4" 6 12.011 3 -atom 305 50 CB "Guanine C5" 6 12.011 3 -atom 306 3 C "Guanine C6" 6 12.011 3 -atom 307 34 H "Guanine HN1" 1 1.008 1 -atom 308 45 N2 "Guanine NH2-" 7 14.007 3 -atom 309 34 H "Guanine NH2-" 1 1.008 1 -atom 310 4 O "Guanine O6" 8 15.999 1 -atom 311 13 CT "9-Me A & 9-Me-G CH3-" 6 12.011 4 -atom 312 36 HC "9-Me-A & 9-Me-G CH3-" 1 1.008 1 -atom 313 13 CT "1-Me-U & 1-Me-T CH3-" 6 12.011 4 -atom 314 36 HC "1-Me-U & 1-Me-T CH3-" 1 1.008 1 -atom 315 13 CT "1-Me-Cytosine CH3-" 6 12.011 4 -atom 316 36 HC "1-Me-Cytosine CH3-" 1 1.008 1 -atom 317 47 NA "CytosineH+ N1" 7 14.007 3 -atom 318 3 C "CytosineH+ C2" 6 12.011 3 -atom 319 47 NA "CytosineH+ N3" 7 14.007 3 -atom 320 38 CA "CytosineH+ C4" 6 12.011 3 -atom 321 37 CM "CytosineH+ C5" 6 12.011 3 -atom 322 37 CM "CytosineH+ C6" 6 12.011 3 -atom 323 34 H "CytosineH+ HN1" 1 1.008 1 -atom 324 4 O "CytosineH+ O2" 8 15.999 1 -atom 325 34 H "CytosineH+ HN3" 1 1.008 1 -atom 326 45 N2 "CytosineH+ NH2-" 7 14.007 3 -atom 327 34 H "CytosineH+ NH2- (N3)" 1 1.008 1 -atom 328 34 H "CytosineH+ NH2- (C5)" 1 1.008 1 -atom 329 39 HA "CytosineH+ HC5" 1 1.008 1 -atom 330 48 H4 "CytosineH+ HC6" 1 1.008 1 -atom 331 13 CT "1-Me-CytosineH+ CH3-" 6 12.011 4 -atom 332 36 HC "1-Me-CytosineH+ CH3-" 1 1.008 1 -atom 333 54 P "DiMePhosphate P (UA)" 15 30.974 4 -atom 334 42 O2 "DiMePhosphate O=P-O (UA)" 8 15.999 1 -atom 335 29 OS "DiMePhosphate CH3-O (UA)" 8 15.999 2 -atom 336 13 CT "DiMePhosphate CH3-O (UA)" 6 15.035 1 -atom 337 37 CM "Trifluorothymine CF3-" 6 12.011 4 -atom 338 30 Cl "Chloroalkene Cl2-C=" 17 35.453 1 -atom 339 37 CM "Chloroalkene Cl2-C=" 6 12.011 3 -atom 340 1 F "Fluoride Ion F-" 9 18.998 0 -atom 341 30 Cl "Chloride Ion Cl-" 17 35.453 0 -atom 342 55 Br "Bromide Ion Br-" 35 79.904 0 -atom 343 56 I "Iodide Ion I-" 53 126.905 0 -atom 344 57 N4 "Ammonium Ion NH4+ (UA)" 7 18.039 0 -atom 345 58 Li "Lithium Ion Li+" 3 6.941 0 -atom 346 59 Na "Sodium Ion Na+" 11 22.990 0 -atom 347 60 K "Potassium Ion K+" 19 39.098 0 -atom 348 61 Rb "Rubidium Ion Rb+" 37 85.468 0 -atom 349 62 Cs "Cesium Ion Cs+" 55 132.905 0 -atom 350 63 Mg "Magnesium Ion Mg+2" 12 24.305 0 -atom 351 64 Ca "Calcium Ion Ca+2" 20 40.080 0 -atom 352 65 Sr "Strontium Ion Sr+2" 38 87.620 0 -atom 353 66 Ba "Barium Ion Ba+2" 56 137.330 0 -atom 354 6 C3 "Methyl Thiolate CH3S-" 6 12.011 4 -atom 355 36 HC "Methyl Thiolate CH3S-" 1 1.008 1 -atom 356 15 SH "Methyl Thiolate CH3S-" 16 32.060 1 -atom 357 6 C3 "Methoxide CH3O-" 6 12.011 4 -atom 358 36 HC "Methoxide CH3O-" 1 1.008 1 -atom 359 5 OH "Methoxide CH3O-" 8 15.999 1 -atom 360 13 CT "Nitrile Anion CNCH2-" 6 12.011 3 -atom 361 36 HC "Nitrile Anion CNCH2-" 1 1.008 1 -atom 362 19 CZ "Nitrile Anion CNCH2-" 6 12.011 2 -atom 363 18 NZ "Nitrile Anion CNCH2-" 7 14.007 1 -atom 364 6 C3 "Me Amine Anion CH3NH-" 6 12.011 4 -atom 365 36 HC "Me Amine Anion CH3NH-" 1 1.008 1 -atom 366 43 N3 "Me Amine Anion CH3NH-" 7 14.007 2 -atom 367 34 H "Methyl Amine Anion" 1 1.008 1 -atom 368 6 C3 "Ethyl Anion CH3-CH2-" 6 12.011 4 -atom 369 36 HC "Ethyl Anion CH3-CH2-" 1 1.008 1 -atom 370 13 CT "Ethyl Anion CH3-CH2-" 6 12.011 4 -atom 371 36 HC "Ethyl Anion CH3-CH2-" 1 1.008 1 -atom 372 22 LP "Ethyl Anion CH3-CH2-" 99 0.000 1 -atom 373 5 OH "Hydroxide Ion OH-" 8 15.999 1 -atom 374 7 HO "Hydroxide Ion OH-" 1 1.008 1 -atom 375 67 U "Uranyl Ion UO2+" 92 238.029 2 -atom 376 68 OU "Uranyl Ion UO2+" 8 15.999 1 -atom 377 29 OS "GTP O-(POn)2" 8 15.999 2 -atom 378 54 P "DiMe Phosphate P" 15 30.974 4 -atom 379 42 O2 "DiMe Phosphate O=P-O" 8 15.999 1 -atom 380 29 OS "DiMe Phosphate CH3-O" 8 15.999 1 -atom 381 13 CT "DiMe Phosphate CH3-O" 6 12.011 4 -atom 382 36 HC "DiMe Phosphate CH3-O" 1 1.008 1 -atom 383 54 P "Me Phosphate P" 15 30.974 4 -atom 384 42 O2 "Me Phosphate O=PO2" 8 15.999 1 -atom 385 29 OS "Me Phosphate CH3-O" 8 15.999 1 -atom 386 13 CT "Me Phosphate CH3-O" 6 12.011 4 -atom 387 36 HC "Me Phosphate CH3-O" 1 1.008 1 -atom 388 54 P "Me MePhosphonate P" 15 30.974 4 -atom 389 42 O2 "Me MePhosphonate O=P-O" 8 15.999 1 -atom 390 29 OS "Me MePhosphonate CH3-O" 8 15.999 1 -atom 391 13 CT "Me MePhosphonate CH3-O" 6 12.011 4 -atom 392 36 HC "Me MePhosphonate CH3-O" 1 1.008 1 -atom 393 13 CT "Me MePhosphonate CH3-P" 6 12.011 4 -atom 394 36 HC "Me MePhosphonate CH3-P" 1 1.008 1 -atom 395 38 CA "Bz MePhosphonate Cipso" 6 12.011 3 -atom 396 13 CT "Bz MePhosphonate CH3-O" 6 12.011 4 -atom 397 36 HC "Bz MePhosphonate CH3-O" 1 1.008 1 -atom 398 38 CA "Me BzPhosphonate Cipso" 6 12.011 3 -atom 399 13 CT "Me BzPhosphonate CH3-P" 6 12.011 4 -atom 400 36 HC "Me BzPhosphonate CH3-P" 1 1.008 1 -atom 401 38 CA "Ph Phosphate Cipso" 6 12.011 3 -atom 402 13 CT "Barbiturate C6(R2)" 6 12.011 4 -atom 403 3 C "Ester -COOR" 6 12.011 3 -atom 404 4 O "Ester C=O" 8 15.999 1 -atom 405 29 OS "Ester CO-O-R" 8 15.999 2 -atom 406 13 CT "Methyl Ester -OCH3" 6 12.011 4 -atom 407 36 HC "Methyl Ester -OCH3" 1 1.008 1 -atom 408 3 C "Benzoic Acid -COOH" 6 12.011 3 -atom 409 3 C "Aryl Ester -COOR" 6 12.011 3 -atom 410 38 CA "Phenyl Ester Cipso" 6 12.011 3 -atom 411 29 OS "Phenyl Ester -OPh" 8 15.999 2 -atom 412 69 SY "Sulfonamide -SO2N<" 16 32.060 4 -atom 413 32 OY "Sulfonamide -SO2N<" 8 15.999 1 -atom 414 13 CT "Sulfonamide CH3-S" 6 12.011 4 -atom 415 36 HC "Sulfonamide CH3-S" 1 1.008 1 -atom 416 35 N "Sulfonamide -SO2NH2" 7 14.007 3 -atom 417 34 H "Sulfonamide -SO2NH2" 1 1.008 1 -atom 418 35 N "Sulfonamide -SO2NHR" 7 14.007 3 -atom 419 34 H "Sulfonamide -SO2NHR" 1 1.008 1 -atom 420 13 CT "N-Me Sulfonamide CH3-" 6 12.011 4 -atom 421 36 HC "N-Me Sulfonamide CH3-" 1 1.008 1 -atom 422 13 CT "Sulfonamide N-CH2-R" 6 12.011 4 -atom 423 36 HC "Sulfonamide N-CH2-R" 1 1.008 1 -atom 424 13 CT "N-Et Sulfonamide CH3-" 6 12.011 4 -atom 425 36 HC "N-Et Sulfonamide CH3-" 1 1.008 1 -atom 426 38 CA "Aryl Sulfonamide C-SO2N" 6 12.011 3 -atom 427 38 CA "Aryl Sulfoxide C-S=O" 6 12.011 3 -atom 428 13 CT "Et Ester -OCH2R" 6 12.011 4 -atom 429 13 CT "i-Pr Ester -OCHR2" 6 12.011 4 -atom 430 13 CT "t-Bu Ester -OCR3" 6 12.011 4 -atom 431 69 SY "Sulfone R-SO2-R" 16 32.060 4 -atom 432 32 OY "Sulfone R-SO2-R" 8 15.999 1 -atom 433 31 SZ "Alkyl Aryl Sulfoxide" 16 32.060 3 -atom 434 31 SZ "Dialkyl Sulfoxide" 16 32.060 3 -atom 435 32 OY "Sulfoxide R-SO-R" 8 15.999 1 -atom 436 13 CT "Sulfoxide CH3-SO-R" 6 12.011 4 -atom 437 13 CT "Sulfoxide -CH2-SO-R" 6 12.011 4 -atom 438 70 C* "TRP CG" 6 12.011 3 -atom 439 50 CB "TRP CD" 6 12.011 3 -atom 440 71 CN "TRP CE" 6 12.011 3 -atom 441 47 NA "TRP NE, HID ND & HIE NE" 7 14.007 3 -atom 442 34 H "TRP HNE & HID/HIE HN" 1 1.008 1 -atom 443 13 CT "HIS CB" 6 12.011 4 -atom 444 72 CR "HID & HIE CE1" 6 12.011 3 -atom 445 73 CV "HID CD2 & HIE CG" 6 12.011 3 -atom 446 74 CW "HID CG & HIE CD2" 6 12.011 3 -atom 447 72 CR "HIP CE1" 6 12.011 3 -atom 448 75 CX "HIP CG & CD2" 6 12.011 3 -atom 449 51 NB "HID NE & HIE ND" 7 14.007 2 -atom 450 47 NA "HIP ND & NE" 7 14.007 3 -atom 451 34 H "HIP HND & HNE" 1 1.008 1 -atom 452 74 CW "TRP CD1" 6 12.011 3 -atom 453 13 CT "i-Pr Benzene -CHMe2" 6 12.011 4 -atom 454 13 CT "t-Bu Benzene -CMe3" 6 12.011 4 -atom 455 37 CM "Vinyl Ether =CH-OR" 6 12.011 3 -atom 456 37 CM "Vinyl Ether =CR-OR" 6 12.011 3 -atom 457 76 C! "Biphenyl C1" 6 12.011 3 -atom 458 46 NC "Pyridine N" 7 14.007 2 -atom 459 38 CA "Pyridine C1" 6 12.011 3 -atom 460 38 CA "Pyridine C2" 6 12.011 3 -atom 461 38 CA "Pyridine C3" 6 12.011 3 -atom 462 39 HA "Pyridine H1" 1 1.008 1 -atom 463 39 HA "Pyridine H2" 1 1.008 1 -atom 464 39 HA "Pyridine H3" 1 1.008 1 -atom 465 46 NC "Pyrazine N" 7 14.007 2 -atom 466 38 CA "Pyrazine CH" 6 12.011 3 -atom 467 39 HA "Pyrazine CH" 1 1.008 1 -atom 468 46 NC "Pyrimidine N" 7 14.007 2 -atom 469 49 CQ "Pyrimidine C2" 6 12.011 3 -atom 470 38 CA "Pyrimidine C4" 6 12.011 3 -atom 471 38 CA "Pyrimidine C5" 6 12.011 3 -atom 472 39 HA "Pyrimidine HC2" 1 1.008 1 -atom 473 39 HA "Pyrimidine HC4" 1 1.008 1 -atom 474 39 HA "Pyrimidine HC5" 1 1.008 1 -atom 475 46 NC "Pyridazine N" 7 14.007 2 -atom 476 38 CA "Pyridazine C3" 6 12.011 3 -atom 477 38 CA "Pyridazine C4" 6 12.011 3 -atom 478 39 HA "Pyridazine HC3" 1 1.008 1 -atom 479 39 HA "Pyridazine HC4" 1 1.008 1 -atom 480 47 NA "Pyrrole N" 7 14.007 3 -atom 481 74 CW "Pyrrole C2" 6 12.011 3 -atom 482 77 CS "Pyrrole C3" 6 12.011 3 -atom 483 34 H "Pyrrole HN" 1 1.008 1 -atom 484 39 HA "Pyrrole HC2" 1 1.008 1 -atom 485 39 HA "Pyrrole HC3" 1 1.008 1 -atom 486 47 NA "Pyrazole N1" 7 14.007 3 -atom 487 51 NB "Pyrazole N2" 7 14.007 2 -atom 488 78 CU "Pyrazole C3" 6 12.011 3 -atom 489 77 CS "Pyrazole C4" 6 12.011 3 -atom 490 74 CW "Pyrazole C5" 6 12.011 3 -atom 491 34 H "Pyrazole HN1" 1 1.008 1 -atom 492 39 HA "Pyrazole HC3" 1 1.008 1 -atom 493 39 HA "Pyrazole HC4" 1 1.008 1 -atom 494 39 HA "Pyrazole HC5" 1 1.008 1 -atom 495 47 NA "Imidazole N1" 7 14.007 3 -atom 496 72 CR "Imidazole C2" 6 12.011 3 -atom 497 51 NB "Imidazole N3" 7 14.007 2 -atom 498 73 CV "Imidazole C4" 6 12.011 3 -atom 499 74 CW "Imidazole C5" 6 12.011 3 -atom 500 34 H "Imidazole HN1" 1 1.008 1 -atom 501 39 HA "Imidazole HC2" 1 1.008 1 -atom 502 39 HA "Imidazole HC4" 1 1.008 1 -atom 503 39 HA "Imidazole HC5" 1 1.008 1 -atom 504 29 OS "Furan O" 8 15.999 2 -atom 505 74 CW "Furan C2" 6 12.011 3 -atom 506 77 CS "Furan C3" 6 12.011 3 -atom 507 39 HA "Furan HC2" 1 1.008 1 -atom 508 39 HA "Furan HC3" 1 1.008 1 -atom 509 29 OS "Oxazole O" 8 15.999 2 -atom 510 72 CR "Oxazole C2" 6 12.011 3 -atom 511 51 NB "Oxazole N" 7 14.007 2 -atom 512 73 CV "Oxazole C4" 6 12.011 3 -atom 513 74 CW "Oxazole C5" 6 12.011 3 -atom 514 39 HA "Oxazole HC2" 1 1.008 1 -atom 515 39 HA "Oxazole HC4" 1 1.008 1 -atom 516 39 HA "Oxazole HC5" 1 1.008 1 -atom 517 29 OS "Isoxazole O" 8 15.999 2 -atom 518 51 NB "Isoxazole N" 7 14.007 2 -atom 519 78 CU "Isoxazole C3" 6 12.011 3 -atom 520 77 CS "Isoxazole C4" 6 12.011 3 -atom 521 74 CW "Isoxazole C5" 6 12.011 3 -atom 522 39 HA "Isoxazole HC3" 1 1.008 1 -atom 523 39 HA "Isoxazole HC4" 1 1.008 1 -atom 524 39 HA "Isoxazole HC5" 1 1.008 1 -atom 525 47 NA "Indole N1" 7 14.007 3 -atom 526 74 CW "Indole C2" 6 12.011 3 -atom 527 77 CS "Indole C3" 6 12.011 3 -atom 528 38 CA "Indole C4" 6 12.011 3 -atom 529 38 CA "Indole C5" 6 12.011 3 -atom 530 38 CA "Indole C6" 6 12.011 3 -atom 531 38 CA "Indole C7" 6 12.011 3 -atom 532 71 CN "Indole C8" 6 12.011 3 -atom 533 50 CB "Indole C9" 6 12.011 3 -atom 534 34 H "Indole HN1" 1 1.008 1 -atom 535 39 HA "Indole HC2" 1 1.008 1 -atom 536 39 HA "Indole HC3" 1 1.008 1 -atom 537 39 HA "Indole HC4" 1 1.008 1 -atom 538 39 HA "Indole HC5" 1 1.008 1 -atom 539 39 HA "Indole HC6" 1 1.008 1 -atom 540 39 HA "Indole HC7" 1 1.008 1 -atom 541 46 NC "Quinoline N1" 7 14.007 2 -atom 542 38 CA "Quinoline C2" 6 12.011 3 -atom 543 38 CA "Quinoline C3" 6 12.011 3 -atom 544 38 CA "Quinoline C4" 6 12.011 3 -atom 545 38 CA "Quinoline C5" 6 12.011 3 -atom 546 38 CA "Quinoline C6" 6 12.011 3 -atom 547 38 CA "Quinoline C7" 6 12.011 3 -atom 548 38 CA "Quinoline C8" 6 12.011 3 -atom 549 38 CA "Quinoline C9" 6 12.011 3 -atom 550 38 CA "Quinoline C10" 6 12.011 3 -atom 551 39 HA "Quinoline HC2" 1 1.008 1 -atom 552 39 HA "Quinoline HC3" 1 1.008 1 -atom 553 39 HA "Quinoline HC4" 1 1.008 1 -atom 554 39 HA "Quinoline HC5" 1 1.008 1 -atom 555 39 HA "Quinoline HC6" 1 1.008 1 -atom 556 39 HA "Quinoline HC7" 1 1.008 1 -atom 557 39 HA "Quinoline HC8" 1 1.008 1 -atom 558 46 NC "Purine N1" 7 14.007 2 -atom 559 49 CQ "Purine C2" 6 12.011 3 -atom 560 46 NC "Purine N3" 7 14.007 2 -atom 561 50 CB "Purine C4" 6 12.011 3 -atom 562 50 CB "Purine C5" 6 12.011 3 -atom 563 38 CA "Purine C6" 6 12.011 3 -atom 564 51 NB "Purine N7" 7 14.007 2 -atom 565 52 CK "Purine C8" 6 12.011 3 -atom 566 47 NA "Purine N9" 7 14.007 3 -atom 567 39 HA "Purine HC2" 1 1.008 1 -atom 568 39 HA "Purine HC6" 1 1.008 1 -atom 569 39 HA "Purine HC8" 1 1.008 1 -atom 570 34 H "Purine HN9" 1 1.008 1 -atom 571 16 S "Thiazole S" 16 32.060 2 -atom 572 72 CR "Thiazole C2" 6 12.011 3 -atom 573 51 NB "Thiazole N" 7 14.007 2 -atom 574 73 CV "Thiazole C4" 6 12.011 3 -atom 575 74 CW "Thiazole C5" 6 12.011 3 -atom 576 39 HA "Thiazole HC2" 1 1.008 1 -atom 577 39 HA "Thiazole HC4" 1 1.008 1 -atom 578 39 HA "Thiazole HC5" 1 1.008 1 -atom 579 46 NC "1,3,5-Triazine N" 7 14.007 2 -atom 580 49 CQ "1,3,5-Triazine CH" 6 12.011 3 -atom 581 39 HA "1,3,5-Triazine CH" 1 1.008 1 -atom 582 38 CA "Serotonin C5-OH" 6 12.011 3 -atom 583 13 CT "Serotonin CH2 on C3" 6 12.011 4 -atom 584 46 NC "1,10-Phenanthroline N" 7 14.007 2 -atom 585 38 CA "1,10-Phenanthroline C2" 6 12.011 3 -atom 586 38 CA "1,10-Phenanthroline C3" 6 12.011 3 -atom 587 38 CA "1,10-Phenanthroline C4" 6 12.011 3 -atom 588 38 CA "1,10-Phenanthroline C12" 6 12.011 3 -atom 589 38 CA "1,10-Phenanthroline C11" 6 12.011 3 -atom 590 38 CA "1,10-Phenanthroline C5" 6 12.011 3 -atom 591 39 HA "1,10-Phenanthroline HC2" 1 1.008 1 -atom 592 39 HA "1,10-Phenanthroline HC3" 1 1.008 1 -atom 593 39 HA "1,10-Phenanthroline HC4" 1 1.008 1 -atom 594 39 HA "1,10-Phenanthroline HC5" 1 1.008 1 -atom 595 47 NA "1-Methylimidazole N1" 7 14.007 3 -atom 596 72 CR "1-Methylimidazole C2" 6 12.011 3 -atom 597 51 NB "1-Methylimidazole N3" 7 14.007 2 -atom 598 73 CV "1-Methylimidazole C4" 6 12.011 3 -atom 599 74 CW "1-Methylimidazole C5" 6 12.011 3 -atom 600 13 CT "1-Methylimidazole CH3-" 6 12.011 4 -atom 601 39 HA "1-Methylimidazole HC2" 1 1.008 1 -atom 602 39 HA "1-Methylimidazole HC4" 1 1.008 1 -atom 603 39 HA "1-Methylimidazole HC5" 1 1.008 1 -atom 604 36 HC "1-Methylimidazole CH3-" 1 1.008 1 -atom 605 13 CT "1-Et Imidazole RCH2-" 6 12.011 4 -atom 606 13 CT "1-iPr Imidazole R2CH-" 6 12.011 4 -atom 607 13 CT "1-MeO-Me-Imidazole CH2" 6 12.011 4 -atom 608 13 CT "2-Me Pyridine CH3" 6 12.011 4 -atom 609 13 CT "2-Et Pyridine CH2" 6 12.011 4 -atom 610 13 CT "3-Me Pyridazine CH3" 6 12.011 4 -atom 611 13 CT "3-Et Pyridazine CH2" 6 12.011 4 -atom 612 13 CT "4-Me Pyrimidine CH3" 6 12.011 4 -atom 613 13 CT "4-Et Pyrimidine CH2" 6 12.011 4 -atom 614 13 CT "2-Me Pyrazine CH3" 6 12.011 4 -atom 615 13 CT "2-Et Pyrazine CH2" 6 12.011 4 -atom 616 13 CT "2-Me Pyrrole CH3" 6 12.011 4 -atom 617 13 CT "2-Et Pyrrole CH2" 6 12.011 4 -atom 618 13 CT "2-Me Furan CH3" 6 12.011 4 -atom 619 13 CT "2-Et Furan CH2" 6 12.011 4 -atom 620 15 SH "6-Mercaptopurine SH" 16 32.060 2 -atom 621 17 HS "6-Mercaptopurine SH" 1 1.008 1 -atom 622 38 CA "6-Mercaptopurine C6" 6 12.011 3 -atom 623 79 C$ "Beta-Lactam N-C=O" 6 12.011 3 -atom 624 80 N$ "Beta-Lactam N-C=O" 7 14.007 4 -atom 625 81 CY "Penicillin CH-N" 6 12.011 4 -atom 626 81 CY "Penicillin CH-CO" 6 12.011 4 -atom 627 13 CT "3-Me Indole CH3" 6 12.011 4 -atom 628 76 C! "2-Phenyl Pyridine C2" 6 12.011 3 -atom 629 76 C! "2-Phenyl Pyridine C2'" 6 12.011 3 -atom 630 76 C! "2-Phenyl Pyridine C3" 6 12.011 3 -atom 631 76 C! "2-Phenyl Pyridine C3'" 6 12.011 3 -atom 632 76 C! "2-Phenyl Pyridine C4" 6 12.011 3 -atom 633 76 C! "2-Phenyl Pyridine C4'" 6 12.011 3 -atom 634 16 S "Diphenyl Thioether S" 16 32.060 2 -atom 635 82 Ac "Actinium Ion Ac+3" 89 227.000 0 -atom 636 83 Th "Thorium Ion Th+4" 90 232.038 0 -atom 637 84 Am "Americium Ion Am+3" 95 243.000 0 -atom 638 85 C+ "t-Butyl Cation C+" 6 12.011 3 -atom 639 13 CT "t-Butyl Cation CH3-" 6 12.011 4 -atom 640 36 HC "t-Butyl Cation CH3-" 1 1.008 1 -atom 641 86 La "Lanthanum Ion La+3" 57 138.906 0 -atom 642 87 Nd "Neodymium Ion Nd+3" 60 144.240 0 -atom 643 88 Eu "Europium Ion Eu+3" 63 151.960 0 -atom 644 89 Gd "Gadolinium Ion Gd+3" 64 157.250 0 -atom 645 90 Yb "Ytterbium Ion Yb+3" 70 173.040 0 -atom 646 37 CM "Cl..CH3..Cl- Sn2 TS" 6 12.011 5 -atom 647 30 Cl "Cl..CH3..Cl- Sn2 TS" 17 35.453 1 -atom 648 36 HC "Cl..CH3..Cl- Sn2 TS" 1 1.008 1 -atom 649 81 CY "Cyclopropane -CH2-" 6 12.011 4 -atom 650 81 CY "Cyclopropane -CHR-" 6 12.011 4 -atom 651 81 CY "Cyclopropane -CR2-" 6 12.011 4 -atom 652 38 CA "Cyclopentadienyl Anion" 6 12.011 3 -atom 653 39 HA "Cyclopentadienyl Anion" 1 1.008 1 -atom 654 38 CA "Cyclopentadienyl Radical" 6 12.011 3 -atom 655 39 HA "Cyclopentadienyl Radical" 1 1.008 1 -atom 656 38 CA "Fluorobenzene CF" 6 12.011 3 -atom 657 1 F "Fluorobenzene CF" 9 18.998 1 -atom 658 38 CA "Hexafluorobenzene CF" 6 12.011 3 -atom 659 1 F "Hexafluorobenzene CF" 9 18.998 1 -atom 660 55 Br "Bromide -CH2-Br (UA)" 35 79.904 1 -atom 661 2 C2 "Bromide -CH2-Br (UA)" 6 14.027 0 -atom 662 38 CA "TrifluoroMeBenzene C-CF3" 6 12.011 3 -atom 663 13 CT "TrifluoroMeBenzene CF3-" 6 12.011 4 -atom 664 1 F "TrifluoroMeBenzene CF3-" 9 18.998 1 -atom 665 38 CA "Difluorobenzene CF" 6 12.011 3 -atom 666 1 F "Difluorobenzene CF" 9 18.998 1 -atom 667 38 CA "Bromobenzene CBr" 6 12.011 3 -atom 668 55 Br "Bromobenzene CBr" 35 79.904 1 -atom 669 38 CA "Iodobenzene CI" 6 12.011 3 -atom 670 56 I "Iodobenzene CI" 53 126.905 1 -atom 671 81 CY "cProp/cBut Benzene C-Ar" 6 12.011 4 -atom 672 15 SH "Thiophenol SH" 16 32.060 2 -atom 673 38 CA "Thiophenol C-SH" 6 12.011 3 -atom 674 38 CA "Benzamidine CG" 6 12.011 3 -atom 675 38 CA "Benzamidine CD" 6 12.011 3 -atom 676 38 CA "Benzamidine CE" 6 12.011 3 -atom 677 38 CA "Benzamidine CZ" 6 12.011 3 -atom 678 39 HA "Benzamidine HCD" 1 1.008 1 -atom 679 39 HA "Benzamidine HCE" 1 1.008 1 -atom 680 38 CA "Benzamidine C+" 6 12.011 3 -atom 681 45 N2 "Benzamidine -NH2" 7 14.007 3 -atom 682 34 H "Benzamidine H1-N" 1 1.008 1 -atom 683 34 H "Benzamidine H2-N" 1 1.008 1 -atom 684 39 HA "Benzamidine HCG" 1 1.008 1 -atom 685 13 CT "Neutral MeGdn CH3-" 6 12.011 4 -atom 686 13 CT "Neutral ARG CD" 6 12.011 4 -atom 687 91 NY "Neutral ARG NE" 7 14.007 3 -atom 688 46 NC "Neutral ARG N1 (HN=C)" 7 14.007 2 -atom 689 91 NY "Neutral ARG N2 (H2N-C)" 7 14.007 3 -atom 690 38 CA "Neutral ARG CZ (>C=)" 6 12.011 3 -atom 691 18 NZ "Alkyl Nitrile -CN" 7 14.007 1 -atom 692 19 CZ "Alkyl Nitrile -CN" 6 12.011 2 -atom 693 13 CT "Acetonitrile CH3-CN" 6 12.011 4 -atom 694 13 CT "Alkyl Nitrile RCH2-CN" 6 12.011 4 -atom 695 13 CT "Alkyl Nitrile R2CH-CN" 6 12.011 4 -atom 696 13 CT "Alkyl Nitrile R3C-CN" 6 12.011 4 -atom 697 36 HC "Alkyl Nitrile H-C-CN" 1 1.008 1 -atom 698 92 NO "Nitroalkane -NO2" 7 14.007 3 -atom 699 93 ON "Nitroalkane -NO2" 8 15.999 1 -atom 700 13 CT "Nitromethane CH3-NO2" 6 12.011 4 -atom 701 36 HC "Nitroalkane H-C-NO2" 1 1.008 1 -atom 702 13 CT "Nitroalkane RCH2-NO2" 6 12.011 4 -atom 703 13 CT "Nitroalkane R2CH-NO2" 6 12.011 4 -atom 704 13 CT "Nitroalkane R3C-NO2" 6 12.011 4 -atom 705 92 NO "Nitrobenzene -NO2" 7 14.007 3 -atom 706 38 CA "Nitrobenzene C-NO2" 6 12.011 3 -atom 707 13 CT "Benzonitrile -CH2-" 6 12.011 0 -atom 708 46 NC "Neutral Benzamidine N" 7 14.007 2 -atom 709 4 O "Propylene Carbonate C=O" 8 15.999 1 -atom 710 3 C "Propylene Carbonate C=O" 6 12.011 3 -atom 711 29 OS "Propylene Carbonate C-O" 8 15.999 2 -atom 712 13 CT "Propylene Carbonate CH2" 6 12.011 4 -atom 713 13 CT "Propylene Carbonate CH" 6 12.011 4 -atom 714 13 CT "Propylene Carbonate CH3" 6 12.011 4 -atom 715 36 HC "Propylene Carbonate CH2" 1 1.008 1 -atom 716 36 HC "Propylene Carbonate CH" 1 1.008 1 -atom 717 36 HC "Propylene Carbonate CH3" 1 1.008 1 -atom 718 29 OS "GTP O-(POn)2" 8 15.999 2 -atom 719 94 P+ "Phosphonium R4P+" 15 30.974 4 -atom 720 13 CT "Phosphonium CH3-PR3+" 6 12.011 4 -atom 721 13 CT "Phosphonium RCH2-PR3+" 6 12.011 4 -atom 722 36 HC "Phosphonium CH3-PR3+" 1 1.008 1 -atom 723 54 P "Hexafluorophosphate Ion" 15 30.974 6 -atom 724 1 F "Hexafluorophosphate Ion" 9 18.998 1 -atom 725 35 N "Nitrate Ion NO3-" 7 14.007 3 -atom 726 4 O "Nitrate Ion NO3-" 8 15.999 1 -atom 727 20 OW "TIP4F Water O" 8 15.999 3 -atom 728 21 HW "TIP4F Water H" 1 1.008 1 -atom 729 22 LP "TIP4F Water M" 99 0.000 1 -atom 730 33 NT "Amine RNH2" 7 14.007 3 -atom 731 33 NT "Amine R2NH" 7 14.007 3 -atom 732 33 NT "Amine R3N" 7 14.007 3 -atom 733 13 CT "Amine CH3-NH2" 6 12.011 4 -atom 734 13 CT "Amine CH3-NHR" 6 12.011 4 -atom 735 13 CT "Amine CH3-NR2" 6 12.011 4 -atom 736 13 CT "Amine RCH2-NH2" 6 12.011 4 -atom 737 13 CT "Amine RCH2-NHR" 6 12.011 4 -atom 738 13 CT "Amine RCH2-NR2" 6 12.011 4 -atom 739 34 H "Amine RNH2" 1 1.008 1 -atom 740 34 H "Amine R2NH" 1 1.008 1 -atom 741 36 HC "Amine H-C-N" 1 1.008 1 -atom 742 13 CT "Amine R2CH-NH2" 6 12.011 4 -atom 743 13 CT "Amine R3C-NH2" 6 12.011 4 -atom 744 13 CT "Amine R2CH-NHR" 6 12.011 4 -atom 745 13 CT "Amine R2CH-NR2" 6 12.011 4 -atom 746 38 CA "Aniline C-NH2" 6 12.011 3 -atom 747 38 CA "N-Me Aniline C-NHR" 6 12.011 3 -atom 748 38 CA "N-DiMe Aniline C-NR2" 6 12.011 3 -atom 749 13 CT "Benzyl Amine -CH2NH2" 6 12.011 4 -atom 750 13 CT "Benzyl Amine -CHRNH2" 6 12.011 4 -atom 751 13 CT "Benzyl Amine -CR2NH2" 6 12.011 4 -atom 752 13 CT "Benzyl Ether -CH2OR" 6 12.011 4 -atom 753 13 CT "Benzyl Sulfide -CH2SH" 6 12.011 4 -atom 754 13 CT "Benzyl Amine -CH2NHR" 6 12.011 4 -atom 755 19 CZ "Alkyne HCC-" 6 12.011 2 -atom 756 36 HC "Alkyne HCC-" 1 1.008 1 -atom 757 19 CZ "Alkyne RCCH R w/ 2/3 H" 6 12.011 2 -atom 758 19 CZ "Alkyne RCCH R w/ 1 H" 6 12.011 2 -atom 759 19 CZ "Alkyne RCCH R w/ O H/Ph" 6 12.011 2 -atom 760 36 HC "Alkyne H-C-CC-" 1 1.008 1 -atom 761 41 CO "A & G Sugar C1'" 6 12.011 4 -atom 762 41 CO "C Sugar C1'" 6 12.011 4 -atom 763 41 CO "U & T Sugar C1'" 6 12.011 4 -atom 764 5 OH "Sugar O5'" 8 15.999 5 -atom 765 7 HO "Sugar H3' (-OH)" 1 1.008 1 -atom 766 95 N* "A & G Nucleoside N9" 7 14.007 3 -atom 767 95 N* "C Nucleoside N1" 7 14.007 3 -atom 768 95 N* "U & T Nucleoside N1" 7 14.007 3 -atom 769 19 CZ "Alkyne RCCR" 6 12.011 2 -atom 770 43 N3 "Ammonium R3NH+" 7 14.007 4 -atom 771 44 H3 "Ammonium R3NH+" 1 1.008 1 -atom 772 13 CT "Ammonium CH3-NHR2+" 6 12.011 4 -atom 773 13 CT "Ammonium RCH2-NHR2+" 6 12.011 4 -atom 774 13 CT "Ammonium R2CH-NHR2+" 6 12.011 4 -atom 775 13 CT "Ammonium R3C-NHR2+" 6 12.011 4 -atom 776 74 CW "2-Phenyl Furan C2" 6 12.011 3 -atom 777 77 CS "2-Phenyl Furan C3" 6 12.011 3 -atom 778 76 C! "2-Phenyl Furan C2'" 6 12.011 3 -atom 779 76 C! "2-Phenyl Furan C3'" 6 12.011 3 -atom 780 36 HC "GLY Zwitterion HA" 1 1.008 1 -atom 781 13 CT "GLY Zwitterion CA" 6 12.011 4 -atom 782 3 C "GLY Zwitterion C" 6 12.011 3 -atom 783 43 N3 "GLY Zwitterion N" 7 14.007 4 -atom 784 42 O2 "GLY Zwitterion O" 8 15.999 1 -atom 785 44 H3 "GLY Zwitterion HN" 1 1.008 1 -atom 786 1 F "Alkyl Fluoride C-F" 9 18.998 1 -atom 787 13 CT "Alkyl Fluoride RCH2-F" 6 12.011 4 -atom 788 36 HC "Alkyl Fluoride H-C-F" 1 1.008 1 -atom 789 13 CT "Alkyl Fluoride R2CH-F" 6 12.011 4 -atom 790 13 CT "Alkyl Fluoride R3C-F" 6 12.011 4 -atom 791 13 CT "Perfluoroalkane CF3-" 6 12.011 4 -atom 792 13 CT "Perfluoroalkane -CF2-" 6 12.011 4 -atom 793 13 CT "Perfluoroalkane >CF-" 6 12.011 4 -atom 794 13 CT "Tetrafluoromethane CF4" 6 12.011 4 -atom 795 1 F "Perfluoroalkane C-F" 9 18.998 1 -atom 796 13 CT "DifluoroMeBenzene -CHF2" 6 12.011 4 -atom 797 36 HC "DifluoroMeBenzene -CHF2" 1 1.008 1 -atom 798 13 CT "Fluoroacetate FCH2-COO-" 6 12.011 4 -atom 799 13 CT "Chloroacetate ClCH2-COO-" 6 12.011 4 -atom 800 30 Cl "Alkyl Chloride C-Cl" 17 35.453 1 -atom 801 13 CT "Alkyl Chloride RCH2-Cl" 6 12.011 4 -atom 802 36 HC "Alkyl Chloride H-C-Cl" 1 1.008 1 -atom 803 13 CT "Alkyl Chloride R2CH-Cl" 6 12.011 4 -atom 804 13 CT "Alkyl Chloride R3C-Cl" 6 12.011 4 -atom 805 55 Br "Alkyl Bromide C-Br" 35 79.904 1 -atom 806 13 CT "Alkyl Bromide RCH2-Br" 6 12.011 4 -atom 807 36 HC "Alkyl Bromide H-C-Br" 1 1.008 1 -atom 808 13 CT "Alkyl Bromide R2CH-Br" 6 12.011 4 -atom 809 13 CT "Alkyl Bromide R3C-Br" 6 12.011 4 -atom 810 1 F "Acyl Fluoride F-C=O" 9 18.998 1 -atom 811 30 Cl "Acyl Chloride Cl-C=O" 17 35.453 1 -atom 812 55 Br "Acyl Bromide Br-C=O" 35 79.904 1 -atom 813 38 CA "Trifluoroanisole C-OCF3" 6 12.011 3 -atom 814 29 OS "Trifluoroanisole -OCF3" 8 15.999 2 -atom 815 13 CT "Trifluoroanisole -OCF3" 6 12.011 4 -atom 816 1 F "Trifluoroanisole -OCF3" 9 18.998 1 -atom 817 35 N "N-Me,N-PhAcetamide N" 7 14.007 3 -atom 818 38 CA "N-Me,N-PhAcetamide Cipso" 6 12.011 3 -atom 819 13 CT "Benzyl Amine -CH2NR2" 6 12.011 4 -atom 820 3 C "Alkyl Hydroxamic Acid C" 6 12.011 3 -atom 821 3 C "Aryl Hydroxamic Acid C" 6 12.011 3 -atom 822 4 O "Hydroxamic Acid C=O" 8 15.999 1 -atom 823 35 N "Hydroxamic Acid N" 7 14.007 3 -atom 824 34 H "Hydroxamic Acid HN" 1 1.008 1 -atom 825 5 OH "Hydroxamic Acid OH" 8 15.999 2 -atom 826 7 HO "Hydroxamic Acid OH" 1 1.008 1 -atom 827 13 CT "Benzyl Ether -CHROR" 6 12.011 4 -atom 828 13 CT "Benzyl Ether -CR2OR" 6 12.011 4 -atom 829 76 C! "3-Phenyl Pyrrole C3" 6 12.011 3 -atom 830 76 C! "3-Phenyl Pyrrole C3'" 6 12.011 3 -atom 831 76 C! "4-Phenyl Imidazole C4" 6 12.011 3 -atom 832 76 C! "4-Phenyl Imidazole C4'" 6 12.011 3 -atom 833 38 CA "Diphenylmethane Cipso" 6 12.011 3 -atom 834 96 Zn "Zinc Ion Zn+2" 30 0.000 0 -atom 835 13 CT "Alkyl Iodide RCH2-I" 6 12.011 4 -atom 836 13 CT "Alkyl Iodide R2CH-I" 6 12.011 4 -atom 837 13 CT "Alkyl Iodide R3C-I" 6 12.011 4 -atom 838 56 I "Alkyl Iodide C-I" 53 126.905 1 -atom 839 36 HC "Alkyl Iodide H-C-I" 1 1.008 1 -atom 840 35 N "N-Ph Sulfonamide -NHPh" 7 14.007 3 -atom 841 38 CA "N-Ph Sulfonamide Cipso" 6 12.011 3 -atom 842 38 CA "Benzoate C-COO-" 6 12.011 3 -atom 843 35 N "N-Phenyl Urea N" 7 14.007 3 -atom 844 38 CA "N-Phenyl Urea Cipso" 6 12.011 3 -atom 845 3 C "Tertiary Amide -CO-NR2" 6 12.011 3 -atom 846 4 O "Tertiary Amide -CO-NR2" 8 15.999 1 -atom 847 97 NM "Tertiary Amide -CO-NR2" 7 14.007 3 -atom 848 13 CT "Tertiary Amide -NRCH3" 6 12.011 4 -atom 849 13 CT "Tertiary Amide -NRCH2R" 6 12.011 4 -atom 850 13 CT "Tertiary Amide -NRCHR2" 6 12.011 4 -atom 851 13 CT "Tertiary Amide -NRCR3" 6 12.011 4 -atom 852 36 HC "Tertiary Amide H-C-N" 1 1.008 2 -atom 853 3 C "Tertiary Formamide C=O" 6 12.011 3 -atom 854 4 O "Tertiary Formamide C=O" 8 15.999 1 -atom 855 36 HC "Tertiary Formamide H-C=O" 1 1.008 1 -atom 856 13 CT "B2-Peptide CA" 6 12.011 4 -atom 857 13 CT "B3-Peptide CA Main/N-Ter" 6 12.011 4 -atom 858 13 CT "B3-Pep CB GLY Main/C-Ter" 6 12.011 4 -atom 859 13 CT "B3-Pep CB ALA Main/C-Ter" 6 12.011 4 -atom 860 13 CT "B3-Pep CB PRO Main/C-Ter" 6 12.011 4 -atom 861 13 CT "B3-Peptide CA C-Ter" 6 12.011 4 -atom 862 13 CT "B3-Peptide CB ALA N-Ter" 6 12.011 4 -atom 863 13 CT "B3-Peptide CB GLY N-Ter" 6 12.011 4 -atom 864 13 CT "B3-Peptide CB PRO N-Ter" 6 12.011 4 -atom 865 13 CT "B3-Peptide CE PRO N-Ter" 6 12.011 4 -atom 866 98 Si "Alkyl Silane R4Si" 14 28.086 4 -atom 867 98 Si "Alkyl Silane R3SiH" 14 28.086 4 -atom 868 98 Si "Alkyl Silane R2SiH2" 14 28.086 4 -atom 869 98 Si "Alkyl Silane RSiH3" 14 28.086 4 -atom 870 34 H "Alkyl Silane H-C-Si" 1 1.008 1 -atom 871 13 CT "Methyl Silane CH3-Si" 6 12.011 4 -atom 872 13 CT "Alkyl Silane RCH2-Si" 6 12.011 4 -atom 873 13 CT "Alkyl Silane R2CH-Si" 6 12.011 4 -atom 874 13 CT "Alkyl Silane R3C-Si" 6 12.011 4 -atom 875 1 F "Fluoride Ion (GBSA)" 9 18.998 0 -atom 876 30 Cl "Chloride Ion (GBSA)" 17 35.453 0 -atom 877 55 Br "Bromide Ion (GBSA)" 35 79.904 0 -atom 878 56 I "Iodide Ion (GBSA)" 53 126.905 0 -atom 879 58 Li "Lithium Ion (GBSA)" 3 6.941 0 -atom 880 59 Na "Sodium Ion (GBSA)" 11 22.990 0 -atom 881 60 K "Potassium Ion (GBSA)" 19 39.098 0 -atom 882 61 Rb "Rubidium Ion (GBSA)" 37 85.468 0 -atom 883 62 Cs "Cesium Ion (GBSA)" 55 132.905 0 -atom 884 63 Mg "Magnesium Ion (GBSA)" 12 24.305 0 -atom 885 64 Ca "Calcium Ion (GBSA)" 20 40.080 0 -atom 886 65 Sr "Strontium Ion (GBSA)" 38 87.620 0 -atom 887 66 Ba "Barium Ion (GBSA)" 56 137.330 0 -atom 888 13 CT "Ammonium CH3-NR3+" 6 12.011 4 -atom 889 13 CT "Ammonium RCH2-NR3+" 6 12.011 4 -atom 890 13 CT "Ammonium R2CH-NR3+" 6 12.011 4 -atom 891 13 CT "Ammonium R3C-NR3+" 6 12.011 4 -atom 892 36 HC "Ammonium CH3-NR3+" 1 1.008 1 -atom 893 43 N3 "Anilinium Ar-NR3+" 7 14.007 4 -atom 894 38 CA "Anilinium C-NR3+" 6 12.011 3 -atom 895 43 N3 "Anilinium Ar-NHR2+" 7 14.007 4 -atom 896 38 CA "Anilinium C-NHR2+" 6 12.011 3 -atom 897 99 Ctr "Triene R2-C= (mid C=C)" 6 12.011 3 -atom 898 99 Ctr "Triene RH-C= (mid C=C)" 6 12.011 3 -atom 899 36 HC "Allene/Ketene H-C=C=X" 1 1.008 1 -atom 900 37 CM "Allene/Ketene H2C=C=X" 6 12.011 3 -atom 901 37 CM "Allene/Ketene HRC=C=X" 6 12.011 3 -atom 902 37 CM "Allene/Ketene R2C=C=X" 6 12.011 3 -atom 903 100 C: "Allene =C=" 6 12.011 2 -atom 904 100 C: "Ketene =C=" 6 12.011 2 -atom 905 4 O "Ketene C=O" 8 15.999 1 -atom 906 13 CT "N-Me-HIS CB" 6 12.011 4 - - - ################################ - ## ## - ## Van der Waals Parameters ## - ## ## - ################################ - - -vdw 1 2.9400 0.0610 -vdw 2 3.9050 0.1180 -vdw 3 3.7500 0.1050 -vdw 4 2.9600 0.2100 -vdw 5 3.0000 0.1700 -vdw 6 3.9100 0.1600 -vdw 7 0.0000 0.0000 -vdw 8 3.7300 0.2940 -vdw 9 3.7750 0.2070 -vdw 10 3.9050 0.1750 -vdw 11 3.9100 0.1600 -vdw 12 3.9600 0.1450 -vdw 13 3.9050 0.1180 -vdw 14 3.8500 0.1400 -vdw 15 3.8500 0.0800 -vdw 16 3.8000 0.1150 -vdw 17 3.7500 0.1100 -vdw 18 3.8000 0.0500 -vdw 19 3.7500 0.1050 -vdw 20 3.0700 0.1700 -vdw 21 0.0000 0.0000 -vdw 22 3.7750 0.2070 -vdw 23 3.9050 0.1180 -vdw 24 3.7000 0.2500 -vdw 25 3.5500 0.2500 -vdw 26 3.5500 0.2500 -vdw 27 3.5500 0.2500 -vdw 28 0.0000 0.0000 -vdw 29 0.0000 0.0000 -vdw 30 3.7750 0.2070 -vdw 31 3.9050 0.1180 -vdw 32 3.8000 0.1700 -vdw 33 3.8000 0.1180 -vdw 34 3.8000 0.1700 -vdw 35 3.8000 0.1180 -vdw 36 3.2000 0.1700 -vdw 37 3.6500 0.1500 -vdw 38 3.7750 0.2070 -vdw 39 3.1200 0.1600 -vdw 40 0.0000 0.0000 -vdw 41 0.0000 0.0000 -vdw 42 0.0000 0.0000 -vdw 43 2.5560 0.0200 -vdw 44 2.7800 0.0690 -vdw 45 3.4010 0.2339 -vdw 46 3.6240 0.3170 -vdw 47 3.9350 0.4330 -vdw 48 3.8500 0.0800 -vdw 49 3.8000 0.0500 -vdw 50 3.0000 0.1700 -vdw 51 3.8000 0.1700 -vdw 52 3.8000 0.1180 -vdw 53 3.15061 0.1521 -vdw 54 0.0000 0.0000 -vdw 55 3.15365 0.1550 -vdw 56 0.0000 0.0000 -vdw 57 0.0000 0.0000 -vdw 58 3.1760 0.1500 -vdw 59 0.0000 0.0000 -vdw 60 3.8000 0.1180 -vdw 61 3.4000 0.3000 -vdw 62 3.8000 0.0800 -vdw 63 3.4700 0.3000 -vdw 64 3.8000 0.0500 -vdw 65 3.4700 0.2660 -vdw 66 3.5600 0.3950 -vdw 67 2.9300 0.2800 -vdw 68 3.8100 0.1600 -vdw 69 3.4200 0.1700 -vdw 70 0.0000 0.0000 -vdw 71 2.9600 0.2100 -vdw 72 3.2500 0.1700 -vdw 73 3.8000 0.1150 -vdw 74 3.8000 0.1700 -vdw 75 3.16557 0.1554 -vdw 76 0.0000 0.0000 -vdw 77 3.5000 0.0660 -vdw 78 3.5000 0.0660 -vdw 79 3.5000 0.0660 -vdw 80 3.5000 0.0660 -vdw 81 3.5000 0.0660 -vdw 82 2.5000 0.0300 -vdw 83 3.5500 0.0760 -vdw 84 3.5500 0.0760 -vdw 85 3.5500 0.0760 -vdw 86 2.4200 0.0300 -vdw 87 3.5500 0.0700 -vdw 88 2.4200 0.0300 -vdw 89 3.5500 0.0700 -vdw 90 3.5000 0.0660 -vdw 91 3.5000 0.0660 -vdw 92 3.5500 0.0760 -vdw 93 3.1200 0.1700 -vdw 94 0.0000 0.0000 -vdw 95 2.5000 0.0300 -vdw 96 3.5000 0.0660 -vdw 97 3.5000 0.0660 -vdw 98 3.5000 0.0660 -vdw 99 3.5000 0.0660 -vdw 100 3.2500 0.0620 -vdw 101 3.0700 0.1700 -vdw 102 0.0000 0.0000 -vdw 103 2.9400 0.0610 -vdw 104 2.5000 0.0300 -vdw 105 3.5500 0.0700 -vdw 106 3.0700 0.1700 -vdw 107 0.0000 0.0000 -vdw 108 3.0700 0.1700 -vdw 109 0.0000 0.0000 -vdw 110 3.0700 0.1700 -vdw 111 0.0000 0.0000 -vdw 112 3.5000 0.0660 -vdw 113 3.5000 0.0660 -vdw 114 3.5000 0.0660 -vdw 115 2.5000 0.0300 -vdw 116 2.9000 0.1400 -vdw 117 3.5500 0.0760 -vdw 118 2.9000 0.1400 -vdw 119 2.9000 0.1400 -vdw 120 3.5000 0.0660 -vdw 121 3.5000 0.0660 -vdw 122 3.5000 0.0660 -vdw 123 3.5000 0.0660 -vdw 124 2.5000 0.0300 -vdw 125 2.9000 0.1400 -vdw 126 3.0700 0.1700 -vdw 127 0.0000 0.0000 -vdw 128 3.5000 0.0660 -vdw 129 2.5000 0.0300 -vdw 130 3.5000 0.0660 -vdw 131 2.5000 0.0300 -vdw 132 3.5000 0.0660 -vdw 133 2.5000 0.0300 -vdw 134 3.5000 0.0660 -vdw 135 2.5000 0.0300 -vdw 136 3.5000 0.0660 -vdw 137 3.5000 0.0660 -vdw 138 3.5500 0.0700 -vdw 139 3.5500 0.2500 -vdw 140 3.7000 0.2500 -vdw 141 3.5500 0.2500 -vdw 142 3.5500 0.2500 -vdw 143 0.0000 0.0000 -vdw 144 0.0000 0.0000 -vdw 145 3.5000 0.0660 -vdw 146 3.5000 0.0660 -vdw 147 3.5000 0.0660 -vdw 148 3.5000 0.0660 -vdw 149 3.5000 0.0660 -vdw 150 3.5000 0.0660 -vdw 151 3.5000 0.0660 -vdw 152 3.5000 0.0660 -vdw 153 3.5000 0.0660 -vdw 154 3.5000 0.0660 -vdw 155 3.5000 0.0660 -vdw 156 3.5000 0.0660 -vdw 157 3.5000 0.0660 -vdw 158 3.5000 0.0660 -vdw 159 3.5000 0.0660 -vdw 160 3.5500 0.0700 -vdw 161 3.5500 0.2500 -vdw 162 3.5000 0.0660 -vdw 163 3.5000 0.0660 -vdw 164 3.5000 0.0660 -vdw 165 3.4000 0.3000 -vdw 166 3.5500 0.0760 -vdw 167 3.5500 0.0700 -vdw 168 3.5000 0.0660 -vdw 169 3.5000 0.0660 -vdw 170 3.7500 0.1050 -vdw 171 3.7500 0.1050 -vdw 172 3.7500 0.1050 -vdw 173 3.7500 0.1050 -vdw 174 3.7500 0.1050 -vdw 175 2.9600 0.2100 -vdw 176 3.2500 0.1700 -vdw 177 3.2500 0.1700 -vdw 178 3.2500 0.1700 -vdw 179 0.0000 0.0000 -vdw 180 0.0000 0.0000 -vdw 181 3.5000 0.0660 -vdw 182 3.5000 0.0660 -vdw 183 3.5000 0.0660 -vdw 184 3.5000 0.0660 -vdw 185 3.5000 0.0660 -vdw 186 3.7500 0.1050 -vdw 187 2.9600 0.2100 -vdw 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0.000171 -vdw 883 4.8200 0.000081 -vdw 884 2.9100 0.875044 -vdw 885 3.4700 0.449657 -vdw 886 3.8200 0.118226 -vdw 887 4.1800 0.047096 -vdw 888 3.5000 0.0660 -vdw 889 3.5000 0.0660 -vdw 890 3.5000 0.0660 -vdw 891 3.5000 0.0660 -vdw 892 2.5000 0.0300 -vdw 893 3.2500 0.1700 -vdw 894 3.5500 0.0700 -vdw 895 3.2500 0.1700 -vdw 896 3.5500 0.0700 -vdw 897 3.5500 0.0760 -vdw 898 3.5500 0.0760 -vdw 899 2.4200 0.0300 -vdw 900 3.3000 0.0860 -vdw 901 3.3000 0.0860 -vdw 902 3.3000 0.0860 -vdw 903 3.3000 0.0860 -vdw 904 3.3000 0.0860 -vdw 905 2.9600 0.2100 -vdw 906 3.5000 0.0660 - - - ################################## - ## ## - ## Bond Stretching Parameters ## - ## ## - ################################## - - -bond 1 2 367.00 1.3800 -bond 1 3 420.00 1.3570 -bond 1 13 367.00 1.3600 -bond 1 19 450.00 1.2790 -bond 1 23 300.00 0.3000 -bond 1 37 420.00 1.3400 -bond 1 38 420.00 1.3540 -bond 1 72 420.00 1.3540 -bond 1 73 420.00 1.3540 -bond 1 74 420.00 1.3540 -bond 1 77 420.00 1.3540 -bond 1 78 420.00 1.3540 -bond 1 98 461.00 1.5700 -bond 2 2 260.00 1.5260 -bond 2 3 317.00 1.5220 -bond 2 5 386.00 1.4250 -bond 2 6 260.00 1.5260 -bond 2 10 260.00 1.5260 -bond 2 11 317.00 1.5000 -bond 2 12 317.00 1.5100 -bond 2 13 260.00 1.5260 -bond 2 14 317.00 1.5000 -bond 2 15 222.00 1.8100 -bond 2 16 222.00 1.8100 -bond 2 29 320.00 1.4250 -bond 2 33 382.00 1.4480 -bond 2 35 337.00 1.4490 -bond 2 38 317.00 1.5100 -bond 2 41 260.00 1.5260 -bond 2 43 367.00 1.4710 -bond 2 45 337.00 1.4630 -bond 2 70 317.00 1.4950 -bond 3 3 350.00 1.5100 -bond 3 4 570.00 1.2290 -bond 3 5 450.00 1.3640 -bond 3 6 317.00 1.5220 -bond 3 10 317.00 1.5220 -bond 3 12 469.00 1.4000 -bond 3 13 317.00 1.5220 -bond 3 19 400.00 1.4440 -bond 3 29 214.00 1.3270 -bond 3 30 300.00 1.7900 -bond 3 33 317.00 1.5220 -bond 3 35 490.00 1.3350 -bond 3 36 340.00 1.0900 -bond 3 37 410.00 1.4440 -bond 3 38 400.00 1.4900 -bond 3 40 385.00 1.4600 -bond 3 42 656.00 1.2500 -bond 3 46 457.00 1.3580 -bond 3 47 418.00 1.3880 -bond 3 50 447.00 1.4190 -bond 3 55 300.00 1.9800 -bond 3 74 400.00 1.4900 -bond 3 76 385.00 1.4600 -bond 3 95 424.00 1.3830 -bond 3 97 490.00 1.3350 -bond 4 23 553.00 0.3000 -bond 4 54 525.00 1.4800 -bond 4 79 570.00 1.2290 -bond 4 100 700.00 1.1710 -bond 5 6 386.00 1.4250 -bond 5 7 553.00 0.9450 -bond 5 10 386.00 1.4250 -bond 5 13 320.00 1.4100 -bond 5 23 340.00 0.3000 -bond 5 29 250.00 1.4700 -bond 5 33 320.00 1.4500 -bond 5 35 400.00 1.3800 -bond 5 37 450.00 1.3700 -bond 5 38 450.00 1.3640 -bond 5 41 320.00 1.3800 -bond 5 54 230.00 1.6100 -bond 5 69 450.00 1.6700 -bond 5 96 94.00 1.8000 -bond 5 98 374.00 1.6400 -bond 6 6 260.00 1.5260 -bond 6 10 260.00 1.5260 -bond 6 11 317.00 1.5000 -bond 6 13 260.00 1.5260 -bond 6 14 317.00 1.5000 -bond 6 15 222.00 1.8100 -bond 6 16 222.00 1.8100 -bond 6 29 320.00 1.4250 -bond 6 33 382.00 1.4480 -bond 6 35 337.00 1.4490 -bond 6 37 317.00 1.5100 -bond 6 41 260.00 1.5260 -bond 6 43 367.00 1.4710 -bond 6 45 337.00 1.4630 -bond 6 69 222.00 1.8100 -bond 6 95 337.00 1.4750 -bond 7 23 340.00 0.1000 -bond 7 29 553.00 0.9450 -bond 9 9 530.00 1.3400 -bond 9 11 530.00 1.3400 -bond 9 14 530.00 1.3400 -bond 10 10 260.00 1.5260 -bond 10 11 317.00 1.5000 -bond 10 14 317.00 1.5000 -bond 10 29 320.00 1.4250 -bond 10 33 382.00 1.4480 -bond 10 35 337.00 1.4490 -bond 10 95 337.00 1.4750 -bond 11 11 530.00 1.3400 -bond 11 13 317.00 1.5000 -bond 11 14 530.00 1.3400 -bond 11 69 222.00 1.7600 -bond 12 12 469.00 1.4000 -bond 12 38 469.00 1.4000 -bond 12 50 469.00 1.4000 -bond 12 71 469.00 1.4000 -bond 13 13 268.00 1.5290 -bond 13 14 317.00 1.5000 -bond 13 15 222.00 1.8100 -bond 13 16 222.00 1.8100 -bond 13 18 390.00 1.4300 -bond 13 19 390.00 1.4700 -bond 13 23 340.00 0.3000 -bond 13 29 320.00 1.4100 -bond 13 30 245.00 1.7810 -bond 13 31 340.00 1.7900 -bond 13 33 382.00 1.4480 -bond 13 35 337.00 1.4490 -bond 13 36 340.00 1.0900 -bond 13 37 317.00 1.5100 -bond 13 38 317.00 1.5100 -bond 13 40 317.00 1.5100 -bond 13 41 268.00 1.5290 -bond 13 43 367.00 1.4710 -bond 13 45 337.00 1.4630 -bond 13 46 337.00 1.4490 -bond 13 47 337.00 1.4750 -bond 13 50 317.00 1.5100 -bond 13 54 212.00 1.8430 -bond 13 55 245.00 1.9450 -bond 13 56 200.00 2.1900 -bond 13 69 340.00 1.7700 -bond 13 70 317.00 1.4950 -bond 13 73 317.00 1.5040 -bond 13 74 317.00 1.5040 -bond 13 75 317.00 1.5040 -bond 13 77 317.00 1.4950 -bond 13 80 337.00 1.4490 -bond 13 81 280.00 1.5100 -bond 13 85 532.80 1.4600 -bond 13 91 382.00 1.4480 -bond 13 92 375.00 1.4900 -bond 13 94 212.00 1.8200 -bond 13 95 337.00 1.4750 -bond 13 97 337.00 1.4490 -bond 13 98 187.00 1.8600 -bond 13 99 317.00 1.5100 -bond 14 14 530.00 1.3400 -bond 15 17 274.00 1.3360 -bond 15 38 250.00 1.7400 -bond 16 16 166.00 2.0380 -bond 16 19 300.00 1.6850 -bond 16 23 340.00 0.5000 -bond 16 35 250.00 1.7300 -bond 16 37 250.00 1.7600 -bond 16 38 250.00 1.7600 -bond 16 51 250.00 1.7300 -bond 16 72 250.00 1.7600 -bond 16 74 250.00 1.7400 -bond 16 81 222.00 1.8100 -bond 16 98 144.00 2.1500 -bond 17 23 340.00 0.1000 -bond 18 18 550.00 1.1200 -bond 18 19 650.00 1.1570 -bond 18 38 400.00 1.4100 -bond 18 46 550.00 1.2400 -bond 19 19 1150.00 1.2100 -bond 19 30 330.00 1.6370 -bond 19 36 420.00 1.0800 -bond 19 37 400.00 1.4260 -bond 19 38 400.00 1.4510 -bond 19 40 400.00 1.4260 -bond 19 55 330.00 1.7840 -bond 19 78 400.00 1.4510 -bond 19 81 400.00 1.4510 -bond 20 21 600.00 0.9572 -bond 20 22 900.00 0.1750 -bond 20 96 40.00 2.0500 -bond 23 23 340.00 0.3000 -bond 23 29 340.00 0.3000 -bond 23 30 300.00 0.3000 -bond 23 31 340.00 0.5000 -bond 23 32 340.00 0.3000 -bond 23 33 340.00 0.3000 -bond 23 34 340.00 0.1000 -bond 23 35 367.00 0.3000 -bond 23 36 340.00 0.3000 -bond 23 37 340.00 0.3000 -bond 23 38 367.00 0.3000 -bond 23 39 340.00 0.3000 -bond 23 43 340.00 0.3000 -bond 23 46 367.00 0.3000 -bond 23 51 367.00 0.3000 -bond 23 55 300.00 0.3000 -bond 23 93 340.00 0.1000 -bond 29 29 250.00 1.4700 -bond 29 30 200.00 1.6900 -bond 29 33 320.00 1.4500 -bond 29 35 320.00 1.4500 -bond 29 37 450.00 1.3700 -bond 29 38 450.00 1.3640 -bond 29 41 320.00 1.3800 -bond 29 50 340.00 1.3600 -bond 29 51 462.00 1.3990 -bond 29 54 230.00 1.6100 -bond 29 72 462.00 1.3570 -bond 29 74 340.00 1.3600 -bond 29 98 374.00 1.6400 -bond 30 37 300.00 1.7250 -bond 30 38 300.00 1.7250 -bond 30 72 300.00 1.7250 -bond 30 73 300.00 1.7250 -bond 30 74 300.00 1.7250 -bond 30 77 300.00 1.7250 -bond 30 78 300.00 1.7250 -bond 30 98 223.00 2.0200 -bond 31 32 700.00 1.5300 -bond 32 69 700.00 1.4400 -bond 33 33 350.00 1.4450 -bond 33 34 434.00 1.0100 -bond 33 38 481.00 1.3400 -bond 33 69 340.00 1.7700 -bond 33 81 382.00 1.4480 -bond 33 98 266.00 1.7400 -bond 34 35 434.00 1.0100 -bond 34 43 434.00 1.0100 -bond 34 45 434.00 1.0100 -bond 34 46 434.00 1.0100 -bond 34 47 434.00 1.0100 -bond 34 91 434.00 1.0100 -bond 34 95 434.00 1.0100 -bond 34 98 166.00 1.4800 -bond 35 38 427.00 1.3810 -bond 35 49 427.00 1.3810 -bond 35 69 434.00 1.6700 -bond 35 74 427.00 1.3810 -bond 35 78 427.00 1.3810 -bond 35 81 337.00 1.4490 -bond 35 93 500.00 1.2700 -bond 35 96 40.00 2.0500 -bond 36 37 340.00 1.0800 -bond 36 40 340.00 1.0800 -bond 36 41 340.00 1.0900 -bond 36 70 340.00 1.0800 -bond 36 81 340.00 1.0880 -bond 36 85 532.80 1.0840 -bond 36 98 166.00 1.4800 -bond 36 99 340.00 1.0800 -bond 37 37 549.00 1.3400 -bond 37 38 427.00 1.4330 -bond 37 40 549.00 1.3400 -bond 37 47 448.00 1.3650 -bond 37 48 367.00 1.0800 -bond 37 55 300.00 1.9000 -bond 37 56 250.00 2.0800 -bond 37 76 385.00 1.4600 -bond 37 81 317.00 1.5100 -bond 37 95 448.00 1.3650 -bond 37 100 700.00 1.3050 -bond 38 38 469.00 1.4000 -bond 38 39 367.00 1.0800 -bond 38 40 427.00 1.4330 -bond 38 43 400.00 1.4500 -bond 38 45 481.00 1.3400 -bond 38 46 483.00 1.3390 -bond 38 47 427.00 1.3810 -bond 38 50 469.00 1.4040 -bond 38 51 414.00 1.3910 -bond 38 54 220.00 1.7800 -bond 38 55 300.00 1.8700 -bond 38 56 250.00 2.0800 -bond 38 69 340.00 1.7700 -bond 38 71 469.00 1.4000 -bond 38 74 546.00 1.3670 -bond 38 76 469.00 1.4000 -bond 38 78 469.00 1.4210 -bond 38 81 317.00 1.4900 -bond 38 91 382.00 1.3850 -bond 38 92 400.00 1.4600 -bond 38 99 427.00 1.4330 -bond 39 49 367.00 1.0800 -bond 39 52 340.00 1.0800 -bond 39 72 367.00 1.0800 -bond 39 73 367.00 1.0800 -bond 39 74 367.00 1.0800 -bond 39 75 367.00 1.0800 -bond 39 77 367.00 1.0800 -bond 39 78 367.00 1.0800 -bond 40 40 385.00 1.4600 -bond 40 46 457.00 1.2900 -bond 40 74 549.00 1.3650 -bond 40 99 385.00 1.4600 -bond 41 95 337.00 1.4750 -bond 42 54 525.00 1.4800 -bond 43 44 434.00 1.0100 -bond 44 45 434.00 1.0100 -bond 45 49 481.00 1.3400 -bond 45 72 481.00 1.3400 -bond 46 46 500.00 1.3200 -bond 46 49 502.00 1.3240 -bond 46 50 461.00 1.3540 -bond 46 72 461.00 1.3540 -bond 46 76 483.00 1.3390 -bond 46 93 550.00 1.2100 -bond 46 99 457.00 1.2900 -bond 47 50 436.00 1.3740 -bond 47 51 400.00 1.3490 -bond 47 52 440.00 1.3710 -bond 47 71 428.00 1.3800 -bond 47 72 477.00 1.3430 -bond 47 74 427.00 1.3810 -bond 47 75 427.00 1.3810 -bond 47 76 385.00 1.4400 -bond 48 73 367.00 1.0800 -bond 48 74 367.00 1.0800 -bond 49 53 367.00 1.0800 -bond 50 50 520.00 1.3700 -bond 50 51 414.00 1.3910 -bond 50 70 388.00 1.4590 -bond 50 71 447.00 1.4190 -bond 50 77 469.00 1.4240 -bond 50 95 436.00 1.3740 -bond 51 51 400.00 1.2800 -bond 51 52 529.00 1.3040 -bond 51 72 488.00 1.3350 -bond 51 73 410.00 1.3940 -bond 51 74 410.00 1.3940 -bond 51 78 410.00 1.3200 -bond 52 53 367.00 1.0800 -bond 52 95 440.00 1.3710 -bond 53 72 367.00 1.0800 -bond 54 98 108.00 2.2500 -bond 55 72 300.00 1.8700 -bond 55 73 300.00 1.8700 -bond 55 74 300.00 1.8700 -bond 55 77 300.00 1.8700 -bond 55 78 300.00 1.8700 -bond 55 98 151.00 2.1900 -bond 56 72 250.00 2.0800 -bond 56 73 250.00 2.0800 -bond 56 74 250.00 2.0800 -bond 56 77 250.00 2.0800 -bond 56 78 250.00 2.0800 -bond 56 98 108.00 2.4400 -bond 67 68 500.00 1.8000 -bond 70 74 546.00 1.3520 -bond 72 76 385.00 1.4600 -bond 72 77 520.00 1.3700 -bond 73 74 520.00 1.3700 -bond 73 76 385.00 1.4600 -bond 74 74 512.00 1.3750 -bond 74 76 385.00 1.4600 -bond 74 77 546.00 1.3670 -bond 74 78 520.00 1.3700 -bond 75 75 520.00 1.3700 -bond 76 76 385.00 1.4600 -bond 76 77 385.00 1.4600 -bond 76 78 385.00 1.4600 -bond 77 77 469.00 1.4240 -bond 77 78 469.00 1.4240 -bond 79 80 490.00 1.3350 -bond 79 81 317.00 1.5220 -bond 80 81 337.00 1.4490 -bond 81 81 260.00 1.5200 -bond 92 93 550.00 1.2250 -bond 98 98 94.00 2.3200 -bond 99 99 549.00 1.3450 - - - ################################ - ## ## - ## Angle Bending Parameters ## - ## ## - ################################ - - -angle 23 1 23 33.00 109.47 -angle 1 2 2 50.00 109.50 -angle 2 2 2 63.00 112.40 -angle 2 2 3 63.00 112.40 -angle 2 2 5 80.00 109.50 -angle 2 2 6 63.00 112.40 -angle 2 2 10 63.00 112.40 -angle 2 2 16 50.00 114.70 -angle 2 2 29 80.00 109.50 -angle 2 2 33 56.20 109.47 -angle 2 2 35 80.00 111.20 -angle 2 2 38 63.00 112.40 -angle 2 2 41 63.00 112.40 -angle 2 2 43 80.00 111.20 -angle 2 2 45 80.00 111.20 -angle 3 2 10 63.00 112.40 -angle 3 2 33 80.00 111.20 -angle 3 2 35 80.00 110.30 -angle 5 2 6 80.00 109.50 -angle 5 2 10 80.00 109.50 -angle 6 2 6 63.00 112.40 -angle 6 2 10 63.00 112.40 -angle 6 2 13 63.00 112.40 -angle 6 2 29 80.00 109.50 -angle 6 2 33 56.20 109.47 -angle 6 2 41 63.00 112.40 -angle 10 2 10 63.00 112.40 -angle 10 2 12 63.00 114.00 -angle 10 2 15 50.00 108.60 -angle 10 2 16 50.00 114.70 -angle 10 2 29 80.00 109.50 -angle 10 2 33 56.20 109.47 -angle 10 2 38 63.00 114.00 -angle 10 2 70 63.00 115.60 -angle 13 2 33 56.20 109.47 -angle 1 3 4 80.00 121.00 -angle 1 3 13 80.00 111.00 -angle 2 3 4 80.00 120.40 -angle 2 3 35 70.00 116.60 -angle 2 3 42 70.00 117.00 -angle 3 3 4 80.00 121.40 -angle 3 3 13 80.00 117.20 -angle 3 3 35 70.00 116.60 -angle 4 3 4 80.00 126.00 -angle 4 3 5 80.00 121.00 -angle 4 3 6 80.00 120.40 -angle 4 3 10 80.00 120.40 -angle 4 3 13 80.00 120.40 -angle 4 3 29 83.00 123.40 -angle 4 3 30 75.00 119.00 -angle 4 3 33 80.00 120.40 -angle 4 3 35 80.00 122.90 -angle 4 3 36 35.00 123.00 -angle 4 3 37 80.00 125.30 -angle 4 3 38 80.00 120.40 -angle 4 3 40 80.00 124.00 -angle 4 3 42 80.00 126.00 -angle 4 3 46 80.00 122.50 -angle 4 3 47 80.00 120.60 -angle 4 3 50 80.00 128.80 -angle 4 3 55 75.00 119.00 -angle 4 3 74 80.00 120.40 -angle 4 3 77 80.00 128.20 -angle 4 3 95 80.00 120.90 -angle 4 3 97 80.00 122.90 -angle 5 3 10 70.00 115.00 -angle 5 3 12 70.00 120.00 -angle 5 3 13 70.00 108.00 -angle 5 3 36 40.00 115.00 -angle 5 3 38 70.00 120.00 -angle 6 3 35 70.00 116.60 -angle 6 3 42 70.00 117.00 -angle 10 3 29 81.00 111.40 -angle 10 3 35 70.00 116.60 -angle 10 3 42 65.00 117.00 -angle 12 3 12 85.00 120.00 -angle 13 3 13 70.00 116.00 -angle 13 3 29 81.00 111.40 -angle 13 3 30 75.00 109.00 -angle 13 3 33 70.00 116.00 -angle 13 3 35 70.00 116.60 -angle 13 3 36 35.00 115.00 -angle 13 3 38 70.00 116.00 -angle 13 3 40 70.00 116.00 -angle 13 3 42 70.00 117.00 -angle 13 3 55 75.00 109.00 -angle 13 3 97 70.00 116.60 -angle 29 3 35 81.00 111.40 -angle 29 3 36 40.00 115.00 -angle 29 3 38 81.00 111.40 -angle 33 3 74 70.00 116.00 -angle 35 3 35 70.00 114.20 -angle 35 3 36 40.00 114.00 -angle 35 3 37 70.00 115.50 -angle 35 3 38 70.00 115.50 -angle 35 3 50 70.00 111.30 -angle 36 3 36 35.00 115.00 -angle 36 3 38 35.00 115.00 -angle 36 3 40 80.00 116.00 -angle 36 3 46 35.00 116.00 -angle 36 3 46 35.00 122.00 -angle 37 3 47 70.00 114.10 -angle 38 3 38 85.00 120.00 -angle 38 3 42 70.00 117.00 -angle 42 3 42 80.00 126.00 -angle 46 3 47 70.00 118.60 -angle 46 3 95 70.00 118.60 -angle 47 3 47 70.00 118.60 -angle 47 3 50 70.00 111.30 -angle 47 3 95 70.00 115.40 -angle 3 4 23 35.00 113.00 -angle 23 4 23 10.00 117.00 -angle 2 5 7 55.00 108.50 -angle 3 5 7 35.00 113.00 -angle 6 5 7 55.00 108.50 -angle 7 5 10 55.00 108.50 -angle 7 5 13 55.00 108.50 -angle 7 5 23 10.00 109.47 -angle 7 5 35 49.00 105.40 -angle 7 5 37 35.00 109.00 -angle 7 5 38 35.00 113.00 -angle 7 5 41 55.00 108.50 -angle 7 5 54 55.00 108.50 -angle 7 5 69 74.00 110.00 -angle 7 5 96 100.00 126.00 -angle 13 5 23 10.00 109.47 -angle 13 5 54 100.00 120.50 -angle 23 5 23 5.00 109.47 -angle 23 5 38 10.00 109.47 -angle 5 7 23 10.00 109.47 -angle 23 7 23 33.00 109.47 -angle 2 10 2 63.00 112.40 -angle 2 10 3 63.00 111.10 -angle 2 10 5 80.00 109.50 -angle 2 10 6 63.00 112.40 -angle 2 10 10 63.00 111.50 -angle 2 10 29 80.00 109.50 -angle 2 10 33 56.20 109.47 -angle 2 10 35 80.00 109.70 -angle 2 10 38 63.00 112.40 -angle 2 10 95 80.00 109.50 -angle 3 10 6 63.00 111.10 -angle 3 10 10 63.00 111.10 -angle 3 10 33 80.00 109.70 -angle 3 10 35 63.00 110.10 -angle 5 10 6 80.00 109.50 -angle 5 10 10 80.00 109.50 -angle 6 10 6 63.00 111.50 -angle 6 10 10 63.00 111.50 -angle 6 10 29 80.00 109.50 -angle 6 10 33 56.20 109.47 -angle 6 10 35 80.00 109.50 -angle 10 10 10 63.00 111.50 -angle 10 10 29 80.00 109.50 -angle 10 10 33 56.20 109.47 -angle 10 10 35 80.00 109.70 -angle 10 10 95 80.00 109.50 -angle 13 10 33 56.20 109.47 -angle 29 10 38 80.00 109.50 -angle 29 10 95 80.00 109.50 -angle 2 11 2 70.00 124.00 -angle 2 11 6 70.00 124.00 -angle 2 11 9 70.00 118.00 -angle 2 11 10 70.00 124.00 -angle 2 11 11 70.00 118.00 -angle 2 11 13 70.00 124.00 -angle 6 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75 70.00 130.70 -angle 39 75 47 35.00 120.00 -angle 39 75 75 35.00 130.70 -angle 47 75 75 70.00 106.30 -angle 38 76 38 63.00 120.00 -angle 38 76 46 70.00 124.00 -angle 38 76 72 63.00 120.00 -angle 38 76 73 63.00 120.00 -angle 38 76 74 63.00 120.00 -angle 38 76 76 63.00 120.00 -angle 38 76 77 63.00 120.00 -angle 38 76 78 63.00 120.00 -angle 46 76 76 70.00 124.00 -angle 2 77 74 70.00 125.00 -angle 3 77 74 70.00 130.00 -angle 13 77 50 70.00 128.60 -angle 13 77 74 70.00 125.00 -angle 36 77 50 35.00 126.80 -angle 36 77 74 35.00 126.80 -angle 39 77 50 35.00 120.00 -angle 39 77 74 35.00 125.70 -angle 39 77 77 35.00 127.50 -angle 50 77 74 85.00 106.40 -angle 50 77 77 70.00 107.30 -angle 72 77 74 70.00 110.40 -angle 74 77 74 70.00 103.80 -angle 74 77 76 70.00 125.70 -angle 74 77 77 70.00 107.30 -angle 74 77 78 70.00 103.80 -angle 76 77 77 70.00 127.50 -angle 13 78 51 70.00 118.90 -angle 19 78 51 70.00 118.90 -angle 38 78 39 35.00 128.60 -angle 39 78 51 35.00 118.90 -angle 51 78 77 70.00 111.90 -angle 4 79 80 80.00 134.00 -angle 4 79 81 80.00 134.00 -angle 80 79 81 70.00 91.00 -angle 13 80 79 55.00 127.00 -angle 13 80 81 50.00 126.00 -angle 79 80 81 50.00 94.00 -angle 13 81 36 35.00 114.30 -angle 13 81 81 37.50 117.20 -angle 16 81 36 37.50 108.00 -angle 16 81 80 55.00 109.00 -angle 16 81 81 55.00 128.00 -angle 33 81 36 35.00 114.30 -angle 33 81 81 37.50 117.20 -angle 35 81 36 35.00 108.00 -angle 35 81 79 70.00 117.00 -angle 35 81 81 37.50 126.00 -angle 36 81 36 35.00 114.30 -angle 36 81 37 35.00 109.50 -angle 36 81 79 37.50 110.00 -angle 36 81 80 35.00 111.00 -angle 36 81 81 37.50 117.20 -angle 37 81 81 63.00 114.00 -angle 79 81 81 63.00 85.00 -angle 80 81 81 80.00 89.00 -angle 81 81 81 30.00 79.20 -angle 13 85 13 172.80 120.00 -angle 13 85 36 144.00 120.00 -angle 13 91 34 35.00 109.50 -angle 13 91 38 50.00 120.50 -angle 34 91 34 43.60 106.40 -angle 34 91 38 50.00 112.50 -angle 13 92 93 80.00 117.50 -angle 38 92 93 80.00 117.50 -angle 93 92 93 80.00 125.00 -angle 23 93 23 10.00 109.50 -angle 23 93 92 10.00 109.50 -angle 13 94 13 45.00 109.50 -angle 3 95 10 70.00 117.60 -angle 3 95 13 70.00 117.60 -angle 3 95 34 35.00 119.20 -angle 3 95 37 70.00 121.60 -angle 3 95 41 70.00 117.60 -angle 6 95 50 70.00 125.80 -angle 6 95 52 70.00 128.80 -angle 10 95 50 70.00 125.80 -angle 10 95 52 70.00 128.80 -angle 13 95 37 70.00 121.20 -angle 13 95 50 70.00 125.80 -angle 13 95 52 70.00 128.80 -angle 34 95 37 35.00 119.20 -angle 34 95 50 30.00 125.80 -angle 34 95 52 30.00 128.80 -angle 37 95 41 70.00 121.20 -angle 41 95 50 70.00 125.80 -angle 41 95 52 70.00 128.80 -angle 50 95 52 70.00 105.40 -angle 4 96 35 20.00 109.50 -angle 35 96 35 20.00 109.50 -angle 3 97 13 50.00 121.90 -angle 13 97 13 50.00 118.00 -angle 1 98 13 35.00 110.50 -angle 13 98 13 60.00 110.00 -angle 13 98 29 60.00 100.00 -angle 13 98 30 35.00 110.50 -angle 13 98 34 35.00 110.50 -angle 13 98 36 35.00 110.50 -angle 13 98 55 35.00 110.50 -angle 13 98 56 35.00 110.50 -angle 13 98 98 50.00 112.00 -angle 29 98 29 60.00 110.00 -angle 34 98 34 35.00 109.50 -angle 36 98 36 35.00 109.50 -angle 13 99 40 70.00 124.00 -angle 13 99 99 70.00 124.00 -angle 36 99 38 35.00 123.30 -angle 36 99 40 35.00 120.00 -angle 36 99 99 35.00 120.00 -angle 38 99 99 85.00 117.00 -angle 40 99 99 70.00 124.00 -angle 4 100 37 160.00 180.00 -angle 37 100 37 160.00 180.00 - - - ##################################### - ## ## - ## Improper Torsional Parameters ## - ## ## - ##################################### - - -imptors 0 0 3 4 21.000 180.0 2 -imptors 0 0 3 42 21.000 180.0 2 -imptors 0 0 35 0 5.000 180.0 2 -imptors 0 0 37 0 30.000 180.0 2 -imptors 0 0 38 0 5.000 180.0 2 - - - ############################ - ## ## - ## Torsional Parameters ## - ## ## - ############################ - - - ################################################################### - ## ## - ## Alternative Torsional Parameter Values for Use with OPLS-AA ## - ## ## - ## For some torsions, OPLS-AA has multiple possible parameter ## - ## values; the list below shows functional groups for which ## - ## these alternate (commented) values should be preferred; the ## - ## values are in the same order as in the full parameter list ## - ## ## - ## 4 3 3 36 generic (default) ## - ## 4 3 3 36 dicarbonyls ## - ## 36 3 3 36 hydrocarbon (default) ## - ## 36 3 3 36 dicarbonyls ## - ## 13 3 5 7 carboxylic acid (default) ## - ## 13 3 5 7 1,2-diacid monoanion ## - ## 4 3 13 13 peptide (default) ## - ## 4 3 13 13 propanamide ## - ## 4 3 13 13 carboxylic acid ## - ## 4 3 13 13 dicarboxylic acid ## - ## 4 3 13 13 aldyhyde, ketone, acyl halide ## - ## 4 3 13 13 1,2-diacid monoanion ## - ## 5 3 13 13 carboxylic acid (default) ## - ## 5 3 13 13 dicarboxylic acid ## - ## 35 3 13 13 peptide psi' (default) ## - ## 35 3 13 13 propanamide ## - ## 35 3 13 13 beta-3-peptide, last psi ## - ## 4 3 29 13 esters (default) ## - ## 4 3 29 13 benzoic esters ## - ## 7 5 13 13 alcohols (default) ## - ## 7 5 13 13 trifluoroethanol ## - ## 7 5 13 13 hexopyranoses ## - ## 7 5 13 36 alcohols (default) ## - ## 7 5 13 36 axial cyclohexanol ## - ## 7 5 13 36 trifluoroethanol ## - ## 0 13 13 13 alcohols, ethers (default) ## - ## 0 13 13 13 hexopyranoses ## - ## 3 13 13 3 dicarboxylic acid (default) ## - ## 3 13 13 3 1,2-diacid monoanion ## - ## 3 13 13 13 butanamide (default) ## - ## 3 13 13 13 carboxylate ion ## - ## 3 13 13 13 aldyhyde, ketone, acyl halide ## - ## 3 13 13 36 all carbonyls (default) ## - ## 3 13 13 36 dicarboxylic acid ## - ## 3 13 13 36 aldehyde, ketone, acyl halide ## - ## 5 13 13 5 diols only (default) ## - ## 5 13 13 5 triols only ## - ## 5 13 13 5 hexopyranoses ## - ## 13 13 13 13 hydrocarbon (default) ## - ## 13 13 13 13 perfluoroalkane ## - ## 13 13 13 35 peptide chi-1 (default) ## - ## 13 13 13 35 N-propylformamide ## - ## 36 13 13 69 generic (default) ## - ## 36 13 13 69 sulfone ## - ## 13 13 33 13 amine (default) ## - ## 13 13 33 13 exocyclic amine ## - ## 13 13 33 13 exocyclic 1,4-diamine ## - ## 13 13 33 34 amine (default) ## - ## 13 13 33 34 azetidine, 4-ring ## - ## 13 13 33 34 pyrrolidine, 5-ring ## - ## 13 13 33 34 cyclic amine ## - ## 13 13 33 34 cyclic 1,4-diamine ## - ## 13 13 35 3 peptide phi' (default) ## - ## 13 13 35 3 N-ethylformamide ## - ## 13 13 35 3 beta-3-peptide, first theta tors ## - ## 13 13 35 13 proline, CD-N-CA-CB (default) ## - ## 13 13 35 13 proline, CG-CD-N-CA ## - ## 36 13 35 3 peptide phi'' (default) ## - ## 36 13 35 3 N-methylformamide ## - ## 13 13 47 0 imidazole, indole, purine (default) ## - ## 13 13 47 0 nucleoside chi ## - ## 13 13 47 52 nucleoside (default) ## - ## 13 13 47 52 imidazole, indole, purine ## - ## 29 13 47 0 imidazole, indole, purine (default) ## - ## 29 13 47 0 nucleoside chi ## - ## 29 13 95 52 nucleoside (default) ## - ## 29 13 95 52 imidazole, indole, purine ## - ## 13 13 97 13 generic (default) ## - ## 13 13 97 13 generic ## - ## 17 15 38 0 aromatic thiol (default) ## - ## 17 15 38 0 aromatic thiol, N-C-S-H ## - ## 13 29 54 42 phosphonates (default) ## - ## 13 29 54 42 dimethyl phosphate ## - ## 34 35 72 16 diaryl amine (default) ## - ## 34 35 72 16 aniline-like ## - ## 34 35 72 29 diaryl amine (default) ## - ## 34 35 72 29 aniline-like ## - ## 13 40 40 37 diene (default) ## - ## 13 40 40 37 2-methyl-1,3-butadiene ## - ## 0 46 72 0 generic (default) ## - ## 0 46 72 0 generic ## - ## 0 47 72 0 generic (default) ## - ## 0 47 72 0 generic ## - ## 0 47 74 0 generic (default) ## - ## 0 47 74 0 generic ## - ## 0 47 74 0 generic ## - ## 0 51 72 0 generic (default) ## - ## 0 51 72 0 HA-CR-NB-?? or N?-CR-NB-?? ## - ## 0 72 77 0 generic (default) ## - ## 0 72 77 0 biphenyl-like, N-C-C-C ## - ## ## - ################################################################### - - -torsion 0 2 2 2 -2.500 0.0 1 1.250 180.0 2 3.100 0.0 3 -torsion 0 2 2 6 -2.500 0.0 1 1.250 180.0 2 3.100 0.0 3 -torsion 1 2 2 2 -2.000 0.0 1 0.700 180.0 2 3.000 0.0 3 -torsion 1 2 2 6 -2.000 0.0 1 0.700 180.0 2 3.000 0.0 3 -torsion 2 2 2 2 -3.400 0.0 1 1.250 180.0 2 3.100 0.0 3 -torsion 2 2 2 6 -3.400 0.0 1 1.250 180.0 2 3.100 0.0 3 -torsion 2 2 2 10 -3.400 0.0 1 1.250 180.0 2 3.100 0.0 3 -torsion 2 2 2 13 -3.400 0.0 1 1.250 180.0 2 3.100 0.0 3 -torsion 2 2 2 55 -2.000 0.0 1 0.500 180.0 2 3.250 0.0 3 -torsion 6 2 2 6 -3.400 0.0 1 1.250 180.0 2 3.100 0.0 3 -torsion 6 2 2 55 -2.000 0.0 1 0.500 180.0 2 3.250 0.0 3 -torsion 10 2 2 10 -3.400 0.0 1 1.250 180.0 2 3.100 0.0 3 -torsion 2 2 5 7 0.300 0.0 1 0.000 180.0 2 1.300 0.0 3 -torsion 6 2 5 7 0.300 0.0 1 0.000 180.0 2 1.300 0.0 3 -torsion 10 2 5 7 0.300 0.0 1 0.000 180.0 2 1.300 0.0 3 -torsion 0 2 10 2 -2.500 0.0 1 1.250 180.0 2 3.100 0.0 3 -torsion 2 2 10 2 -3.400 0.0 1 1.250 180.0 2 3.100 0.0 3 -torsion 2 2 13 2 -3.400 0.0 1 1.250 180.0 2 3.100 0.0 3 -torsion 6 2 29 2 -7.400 0.0 1 3.000 180.0 2 1.800 0.0 3 -torsion 6 2 29 6 -8.400 0.0 1 3.000 180.0 2 1.800 0.0 3 -torsion 4 3 3 4 1.600 0.0 1 3.200 180.0 2 0.000 0.0 3 -torsion 4 3 3 13 0.000 0.0 1 0.500 180.0 2 0.000 0.0 3 -torsion 4 3 3 35 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 4 3 3 36 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -#torsion 4 3 3 36 0.000 0.0 1 0.200 180.0 2 0.000 0.0 3 -torsion 13 3 3 13 0.700 0.0 1 -1.500 180.0 2 0.000 0.0 3 -torsion 13 3 3 35 -0.500 0.0 1 0.200 180.0 2 0.000 0.0 3 -torsion 13 3 3 36 0.800 0.0 1 -0.760 180.0 2 0.000 0.0 3 -torsion 35 3 3 36 -0.900 0.0 1 0.300 180.0 2 0.000 0.0 3 -torsion 36 3 3 36 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -#torsion 36 3 3 36 0.800 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 3 3 5 7 3.000 0.0 1 5.500 180.0 2 0.000 0.0 3 -torsion 4 3 5 7 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 13 3 5 7 1.500 0.0 1 5.500 180.0 2 0.000 0.0 3 -#torsion 13 3 5 7 3.200 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 35 3 5 7 -2.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 36 3 5 7 1.500 0.0 1 5.500 180.0 2 0.000 0.0 3 -torsion 38 3 5 7 4.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 1 3 13 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 1 3 13 36 0.000 0.0 1 0.000 180.0 2 0.360 0.0 3 -torsion 3 3 13 36 0.000 0.0 1 0.000 180.0 2 0.085 0.0 3 -torsion 4 3 13 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 4 3 13 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -#torsion 4 3 13 13 0.000 0.0 1 1.166 180.0 2 0.000 0.0 3 -#torsion 4 3 13 13 0.000 0.0 1 0.546 180.0 2 0.000 0.0 3 -#torsion 4 3 13 13 -0.750 0.0 1 -0.550 180.0 2 -0.250 0.0 3 -#torsion 4 3 13 13 -0.277 0.0 1 1.228 180.0 2 -0.694 0.0 3 -#torsion 4 3 13 13 -1.000 0.0 1 -1.900 180.0 2 -0.900 0.0 3 -torsion 4 3 13 30 -0.650 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 4 3 13 33 0.000 0.0 1 0.820 180.0 2 0.000 0.0 3 -torsion 4 3 13 35 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 4 3 13 36 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 4 3 13 38 0.000 0.0 1 0.546 180.0 2 0.000 0.0 3 -torsion 5 3 13 13 0.000 0.0 1 1.412 180.0 2 0.000 0.0 3 -#torsion 5 3 13 13 1.000 0.0 1 0.546 180.0 2 0.450 0.0 3 -torsion 5 3 13 33 5.260 0.0 1 0.820 180.0 2 0.000 0.0 3 -torsion 5 3 13 36 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 3 13 13 1.454 0.0 1 -0.144 180.0 2 -0.775 0.0 3 -torsion 13 3 13 36 0.000 0.0 1 0.000 180.0 2 0.275 0.0 3 -torsion 29 3 13 13 0.000 0.0 1 0.000 180.0 2 -0.553 0.0 3 -torsion 29 3 13 36 0.000 0.0 1 0.000 180.0 2 0.132 0.0 3 -torsion 30 3 13 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 30 3 13 36 0.000 0.0 1 0.000 180.0 2 0.360 0.0 3 -torsion 35 3 13 13 1.173 0.0 1 0.189 180.0 2 -1.200 0.0 3 -#torsion 35 3 13 13 3.250 0.0 1 -0.402 180.0 2 -0.136 0.0 3 -#torsion 35 3 13 13 3.260 0.0 1 0.440 180.0 2 0.600 0.0 3 -torsion 35 3 13 30 0.650 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 35 3 13 35 1.816 0.0 1 1.222 180.0 2 1.581 0.0 3 -torsion 35 3 13 36 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 36 3 13 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 36 3 13 36 0.000 0.0 1 0.000 180.0 2 0.360 0.0 3 -torsion 38 3 13 36 0.000 0.0 1 0.000 180.0 2 0.275 0.0 3 -torsion 42 3 13 13 0.000 0.0 1 0.820 180.0 2 0.000 0.0 3 -torsion 42 3 13 33 0.000 0.0 1 0.820 180.0 2 0.000 0.0 3 -torsion 42 3 13 36 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 55 3 13 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 55 3 13 36 0.000 0.0 1 0.000 180.0 2 0.360 0.0 3 -torsion 97 3 13 36 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 4 3 29 13 0.000 0.0 1 5.124 180.0 2 0.000 0.0 3 -#torsion 4 3 29 13 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 4 3 29 38 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 13 3 29 13 4.669 0.0 1 5.124 180.0 2 0.000 0.0 3 -torsion 13 3 29 38 1.500 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 35 3 29 13 -2.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 36 3 29 13 4.669 0.0 1 5.124 180.0 2 0.000 0.0 3 -torsion 38 3 29 13 4.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 3 3 35 13 0.400 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 3 3 35 34 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 4 3 35 5 0.000 0.0 1 6.603 180.0 2 0.000 0.0 3 -torsion 4 3 35 13 0.000 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 4 3 35 34 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 4 3 35 37 0.000 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 4 3 35 38 0.000 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 4 3 35 81 0.000 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 5 3 35 13 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 5 3 35 34 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 13 3 35 5 4.542 0.0 1 6.603 180.0 2 1.045 0.0 3 -torsion 13 3 35 13 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 13 3 35 34 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 13 3 35 38 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 29 3 35 13 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 29 3 35 34 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 35 3 35 3 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 35 3 35 13 4.600 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 35 3 35 34 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 36 3 35 13 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 36 3 35 34 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 37 3 35 34 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 38 3 35 34 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 38 3 35 38 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 38 3 35 74 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 38 3 35 77 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 74 3 35 38 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 74 3 35 74 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 74 3 35 77 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 77 3 35 34 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 77 3 35 38 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 77 3 35 74 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 77 3 35 77 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 0 3 37 13 0.900 0.0 1 0.230 180.0 2 -0.505 0.0 3 -torsion 4 3 37 36 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 4 3 37 37 2.500 0.0 1 6.000 180.0 2 0.000 0.0 3 -torsion 5 3 37 37 3.200 0.0 1 -3.000 180.0 2 0.000 0.0 3 -torsion 35 3 37 36 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 35 3 37 37 2.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 97 3 37 36 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 97 3 37 37 2.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 4 3 38 38 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 -torsion 5 3 38 38 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 -torsion 13 3 38 38 0.000 0.0 1 0.200 180.0 2 0.000 0.0 3 -torsion 29 3 38 38 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 -torsion 35 3 38 38 0.000 0.0 1 1.100 180.0 2 0.000 0.0 3 -torsion 36 3 38 38 0.000 0.0 1 0.200 180.0 2 0.000 0.0 3 -torsion 0 3 40 13 0.900 0.0 1 0.230 180.0 2 -0.505 0.0 3 -torsion 4 3 40 37 2.500 0.0 1 6.000 180.0 2 0.000 0.0 3 -torsion 5 3 40 37 3.200 0.0 1 -3.000 180.0 2 0.000 0.0 3 -torsion 13 3 40 37 0.800 0.0 1 -3.000 180.0 2 0.000 0.0 3 -torsion 13 3 46 0 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 13 3 46 13 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 36 3 46 0 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 36 3 46 34 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 0 3 50 0 0.000 0.0 1 7.000 180.0 2 0.000 0.0 3 -torsion 4 3 50 0 0.000 0.0 1 7.000 180.0 2 0.000 0.0 3 -torsion 4 3 72 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 4 3 72 47 2.000 0.0 1 1.000 180.0 2 0.000 0.0 3 -torsion 4 3 72 51 0.000 0.0 1 1.000 180.0 2 0.000 0.0 3 -torsion 72 3 72 47 -2.000 0.0 1 1.000 180.0 2 0.000 0.0 3 -torsion 72 3 72 51 0.000 0.0 1 1.000 180.0 2 0.000 0.0 3 -torsion 4 3 74 29 -0.750 0.0 1 1.500 180.0 2 0.000 0.0 3 -torsion 4 3 74 77 0.750 0.0 1 1.500 180.0 2 0.000 0.0 3 -torsion 74 3 74 29 0.000 0.0 1 1.500 180.0 2 0.000 0.0 3 -torsion 74 3 74 77 0.000 0.0 1 1.500 180.0 2 0.000 0.0 3 -torsion 38 3 76 38 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 0 3 77 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 4 3 77 74 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 -torsion 4 3 77 77 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 -torsion 35 3 77 74 0.000 0.0 1 1.100 180.0 2 0.000 0.0 3 -torsion 35 3 77 77 0.000 0.0 1 1.100 180.0 2 0.000 0.0 3 -torsion 4 3 97 13 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 13 3 97 13 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 4 3 99 99 2.500 0.0 1 6.000 180.0 2 0.000 0.0 3 -torsion 5 3 99 99 3.200 0.0 1 -3.000 180.0 2 0.000 0.0 3 -torsion 0 4 96 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 7 5 10 2 0.300 0.0 1 0.000 180.0 2 0.500 0.0 3 -torsion 7 5 10 6 0.300 0.0 1 0.000 180.0 2 0.500 0.0 3 -torsion 7 5 13 2 0.000 0.0 1 0.000 180.0 2 0.200 0.0 3 -torsion 7 5 13 6 0.000 0.0 1 0.000 180.0 2 0.200 0.0 3 -torsion 7 5 13 13 -0.356 0.0 1 -0.174 180.0 2 0.492 0.0 3 -#torsion 7 5 13 13 4.478 0.0 1 -2.175 180.0 2 0.000 0.0 3 -#torsion 7 5 13 13 2.674 0.0 1 -2.883 180.0 2 1.026 0.0 3 -torsion 7 5 13 36 0.000 0.0 1 0.000 180.0 2 0.352 0.0 3 -#torsion 7 5 13 36 -2.589 0.0 1 -1.123 180.0 2 0.270 0.0 3 -#torsion 7 5 13 36 0.000 0.0 1 0.000 180.0 2 0.476 0.0 3 -torsion 7 5 13 37 -0.900 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 7 5 13 38 -0.900 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 7 5 13 40 -0.900 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 7 5 33 13 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 7 5 33 34 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 7 5 35 3 5.519 0.0 1 -6.700 180.0 2 0.581 0.0 3 -torsion 7 5 35 34 2.722 0.0 1 -5.154 180.0 2 0.000 0.0 3 -torsion 7 5 37 37 0.000 0.0 1 1.682 180.0 2 0.000 0.0 3 -torsion 7 5 38 38 0.000 0.0 1 1.682 180.0 2 0.000 0.0 3 -torsion 7 5 41 29 -1.257 0.0 1 -1.806 180.0 2 0.003 0.0 3 -torsion 7 5 46 3 3.000 0.0 1 3.000 180.0 2 0.000 0.0 3 -torsion 7 5 54 4 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 7 5 54 5 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 7 5 69 13 -0.750 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 7 5 69 32 0.750 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 7 5 69 38 2.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 0 13 13 3 -4.344 0.0 1 -1.714 180.0 2 0.000 0.0 3 -torsion 0 13 13 13 1.711 0.0 1 -0.500 180.0 2 0.663 0.0 3 -#torsion 0 13 13 13 -1.336 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 0 13 13 35 1.428 0.0 1 0.086 180.0 2 0.029 0.0 3 -torsion 1 13 13 1 -2.500 0.0 1 0.000 180.0 2 0.250 0.0 3 -torsion 1 13 13 5 0.000 0.0 1 0.000 180.0 2 0.540 0.0 3 -torsion 1 13 13 13 0.300 0.0 1 -0.400 180.0 2 0.400 0.0 3 -torsion 1 13 13 36 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 3 13 13 3 -0.550 0.0 1 0.000 180.0 2 1.000 0.0 3 -#torsion 3 13 13 3 0.800 0.0 1 0.000 180.0 2 0.900 0.0 3 -torsion 3 13 13 5 -6.180 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 3 13 13 13 -2.060 0.0 1 -0.313 180.0 2 0.315 0.0 3 -#torsion 3 13 13 13 -3.185 0.0 1 -0.825 180.0 2 0.493 0.0 3 -#torsion 3 13 13 13 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 -torsion 3 13 13 15 -4.344 0.0 1 -1.714 180.0 2 0.000 0.0 3 -torsion 3 13 13 16 -4.344 0.0 1 -1.714 180.0 2 0.000 0.0 3 -torsion 3 13 13 35 -9.000 0.0 1 2.000 180.0 2 0.800 0.0 3 -torsion 3 13 13 36 0.000 0.0 1 0.000 180.0 2 -0.100 0.0 3 -#torsion 3 13 13 36 0.000 0.0 1 0.000 180.0 2 0.074 0.0 3 -#torsion 3 13 13 36 0.000 0.0 1 0.000 180.0 2 -0.076 0.0 3 -torsion 3 13 13 38 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 -torsion 3 13 13 70 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 -torsion 5 13 13 5 9.508 0.0 1 0.000 180.0 2 0.000 0.0 3 -#torsion 5 13 13 5 12.234 0.0 1 0.000 180.0 2 0.000 0.0 3 -#torsion 5 13 13 5 9.066 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 5 13 13 13 -1.552 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 5 13 13 29 4.319 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 5 13 13 33 8.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 5 13 13 35 6.280 0.0 1 -1.467 180.0 2 2.030 0.0 3 -torsion 5 13 13 36 0.000 0.0 1 0.000 180.0 2 0.468 0.0 3 -torsion 13 13 13 13 1.300 0.0 1 -0.050 180.0 2 0.200 0.0 3 -#torsion 13 13 13 13 6.622 0. 1 0.948 180. 2 -1.388 0. 3 -2.118 180. 4 -torsion 13 13 13 15 1.262 0.0 1 -0.198 180.0 2 0.465 0.0 3 -torsion 13 13 13 16 2.619 0.0 1 -0.620 180.0 2 0.258 0.0 3 -torsion 13 13 13 19 0.000 0.0 1 -0.650 180.0 2 0.000 0.0 3 -torsion 13 13 13 30 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 13 13 13 33 2.392 0.0 1 -0.674 180.0 2 0.550 0.0 3 -torsion 13 13 13 35 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 -#torsion 13 13 13 35 1.964 0.0 1 0.000 180.0 2 0.659 0.0 3 -torsion 13 13 13 36 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -#the parameter was added because it did not exist. -torsion 13 13 13 37 1.711 0.0 1 -0.500 180.0 2 0.663 0.0 3 -torsion 13 13 13 41 1.300 0.0 1 -0.050 180.0 2 0.200 0.0 3 -torsion 13 13 13 43 2.732 0.0 1 -0.229 180.0 2 0.485 0.0 3 -torsion 13 13 13 55 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 13 13 13 56 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 13 13 13 69 1.262 0.0 1 -0.198 180.0 2 0.465 0.0 3 -torsion 13 13 13 97 1.964 0.0 1 0.000 180.0 2 0.659 0.0 3 -torsion 13 13 13 98 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 15 13 13 36 0.000 0.0 1 0.000 180.0 2 0.452 0.0 3 -torsion 16 13 13 36 0.000 0.0 1 0.000 180.0 2 0.452 0.0 3 -torsion 19 13 13 36 0.000 0.0 1 0.000 180.0 2 0.366 0.0 3 -torsion 29 13 13 29 -0.550 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 29 13 13 36 0.000 0.0 1 0.000 180.0 2 0.468 0.0 3 -torsion 30 13 13 30 -0.250 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 30 13 13 33 2.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 30 13 13 36 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 33 13 13 33 11.035 0.0 1 -0.968 180.0 2 0.270 0.0 3 -torsion 33 13 13 36 -1.013 0.0 1 -0.709 180.0 2 0.473 0.0 3 -torsion 33 13 13 38 -0.800 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 35 13 13 36 0.000 0.0 1 0.000 180.0 2 0.464 0.0 3 -torsion 35 13 13 38 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 -torsion 35 13 13 70 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 -torsion 36 13 13 36 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 36 13 13 37 0.000 0.0 1 0.000 180.0 2 0.366 0.0 3 -torsion 36 13 13 38 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 -torsion 36 13 13 41 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 36 13 13 43 0.000 0.0 1 0.000 180.0 2 0.384 0.0 3 -torsion 36 13 13 45 0.000 0.0 1 0.000 180.0 2 -0.582 0.0 3 -torsion 36 13 13 49 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 -torsion 36 13 13 52 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 -torsion 36 13 13 55 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 36 13 13 56 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 36 13 13 69 0.000 0.0 1 0.000 180.0 2 0.452 0.0 3 -#torsion 36 13 13 69 0.000 0.0 1 0.000 180.0 2 0.350 0.0 3 -torsion 36 13 13 70 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 -torsion 36 13 13 72 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 -torsion 36 13 13 73 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 -torsion 36 13 13 74 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 -torsion 36 13 13 77 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 -torsion 36 13 13 78 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 -torsion 36 13 13 92 0.000 0.0 1 0.000 180.0 2 -0.225 0.0 3 -torsion 36 13 13 94 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 36 13 13 97 0.000 0.0 1 0.000 180.0 2 0.464 0.0 3 -torsion 36 13 13 98 0.000 0.0 1 0.000 180.0 2 0.450 0.0 3 -torsion 36 13 13 99 0.000 0.0 1 0.000 180.0 2 0.366 0.0 3 -torsion 38 13 13 43 1.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 98 13 13 98 5.200 0.0 1 -0.500 180.0 2 0.000 0.0 3 -torsion 13 13 15 17 -0.759 0.0 1 -0.282 180.0 2 0.680 0.0 3 -torsion 36 13 15 17 0.000 0.0 1 0.000 180.0 2 0.480 0.0 3 -torsion 13 13 16 13 0.925 0.0 1 -0.576 180.0 2 0.677 0.0 3 -torsion 13 13 16 16 1.941 0.0 1 -0.836 180.0 2 0.935 0.0 3 -torsion 36 13 16 13 0.000 0.0 1 0.000 180.0 2 0.647 0.0 3 -torsion 36 13 16 16 0.000 0.0 1 0.000 180.0 2 0.558 0.0 3 -torsion 36 13 16 38 0.000 0.0 1 0.000 180.0 2 0.647 0.0 3 -torsion 0 13 18 19 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 36 13 18 19 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 0 13 19 18 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 0 13 19 19 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 13 19 19 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 36 13 19 19 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 0 13 29 13 -0.521 0.0 1 -2.018 180.0 2 1.996 0.0 3 -torsion 46 13 29 13 -0.500 0.0 1 -1.500 180.0 2 1.000 0.0 3 -torsion 47 13 29 13 -0.500 0.0 1 -1.500 180.0 2 1.000 0.0 3 -torsion 13 13 29 3 -1.220 0.0 1 -0.126 180.0 2 0.422 0.0 3 -torsion 13 13 29 13 0.650 0.0 1 -0.250 180.0 2 0.670 0.0 3 -torsion 13 13 29 54 -1.420 0.0 1 -0.620 180.0 2 0.100 0.0 3 -torsion 36 13 29 0 0.000 0.0 1 0.000 180.0 2 0.760 0.0 3 -torsion 36 13 29 3 0.000 0.0 1 0.000 180.0 2 0.198 0.0 3 -torsion 36 13 29 37 0.000 0.0 1 0.000 180.0 2 0.760 0.0 3 -torsion 36 13 29 38 0.000 0.0 1 0.000 180.0 2 0.760 0.0 3 -torsion 36 13 29 41 0.000 0.0 1 0.000 180.0 2 0.760 0.0 3 -torsion 36 13 29 54 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 13 13 33 13 0.416 0.0 1 -0.128 180.0 2 0.695 0.0 3 -#torsion 13 13 33 13 1.536 0.0 1 -0.128 180.0 2 0.695 0.0 3 -#torsion 13 13 33 13 1.464 0.0 1 -0.128 180.0 2 0.695 0.0 3 -torsion 13 13 33 34 -0.190 0.0 1 -0.417 180.0 2 0.418 0.0 3 -#torsion 13 13 33 34 0.000 0.0 1 4.000 180.0 2 0.000 0.0 3 -#torsion 13 13 33 34 0.200 0.0 1 -0.417 180.0 2 0.418 0.0 3 -#torsion 13 13 33 34 0.819 0.0 1 -0.417 180.0 2 0.418 0.0 3 -#torsion 13 13 33 34 1.522 0.0 1 -0.417 180.0 2 0.418 0.0 3 -torsion 36 13 33 13 0.000 0.0 1 0.000 180.0 2 0.560 0.0 3 -torsion 36 13 33 34 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 36 13 33 38 0.000 0.0 1 0.000 180.0 2 0.560 0.0 3 -torsion 0 13 35 34 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 3 13 35 3 -2.365 0.0 1 0.912 180.0 2 -0.850 0.0 3 -torsion 3 13 35 13 -1.737 0.0 1 1.251 180.0 2 -3.501 0.0 3 -torsion 3 13 35 34 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 13 35 3 0.000 0.0 1 0.462 180.0 2 0.000 0.0 3 -#torsion 13 13 35 3 -1.396 0.0 1 -0.427 180.0 2 0.000 0.0 3 -#torsion 13 13 35 3 1.130 0.0 1 -1.420 180.0 2 0.440 0.0 3 -torsion 13 13 35 13 4.753 0.0 1 -0.734 180.0 2 0.000 0.0 3 -#torsion 13 13 35 13 2.859 0.0 1 2.058 180.0 2 -11.266 0.0 3 -torsion 13 13 35 34 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 13 35 49 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 13 35 69 2.929 0.0 1 -2.533 180.0 2 0.497 0.0 3 -torsion 13 13 35 81 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 36 13 35 3 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -#torsion 36 13 35 3 0.000 0.0 1 0.000 180.0 2 -0.139 0.0 3 -torsion 36 13 35 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 36 13 35 34 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 36 13 35 38 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 36 13 35 69 1.362 0.0 1 -1.457 180.0 2 0.149 0.0 3 -torsion 38 13 35 49 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 0 13 37 13 1.711 0.0 1 -0.500 180.0 2 0.663 0.0 3 -torsion 0 13 37 36 0.000 0.0 1 0.000 180.0 2 0.468 0.0 3 -torsion 0 13 37 37 0.500 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 0 13 37 40 0.500 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 1 13 37 37 0.500 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 13 37 13 2.817 0.0 1 -0.169 180.0 2 0.543 0.0 3 -torsion 13 13 37 37 0.346 0.0 1 0.405 180.0 2 -0.904 0.0 3 -torsion 13 13 37 40 0.346 0.0 1 0.405 180.0 2 -0.904 0.0 3 -torsion 36 13 37 13 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 36 13 37 36 0.000 0.0 1 0.000 180.0 2 0.318 0.0 3 -torsion 36 13 37 37 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 -torsion 36 13 37 40 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 -torsion 36 13 37 100 0.000 0.0 1 0.000 180.0 2 -0.250 0.0 3 -torsion 37 13 37 13 0.000 0.0 1 -8.000 180.0 2 0.000 0.0 3 -torsion 37 13 37 36 0.000 0.0 1 -8.000 180.0 2 0.000 0.0 3 -torsion 0 13 38 38 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 1 13 38 38 0.000 0.0 1 0.450 180.0 2 0.000 0.0 3 -torsion 13 13 38 38 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 13 38 46 -0.500 0.0 1 0.500 180.0 2 -0.500 0.0 3 -torsion 30 13 38 38 0.000 0.0 1 -0.400 180.0 2 0.000 0.0 3 -torsion 36 13 38 38 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 54 13 38 38 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 55 13 38 38 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 0 13 40 37 0.500 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 13 40 40 0.346 0.0 1 0.405 180.0 2 -0.904 0.0 3 -torsion 36 13 40 37 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 -torsion 36 13 40 40 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 -torsion 36 13 40 99 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 -torsion 13 13 41 0 1.711 0.0 1 -0.500 180.0 2 0.663 0.0 3 -torsion 13 13 41 36 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 36 13 41 29 0.000 0.0 1 0.000 180.0 2 0.468 0.0 3 -torsion 13 13 43 13 1.438 0.0 1 -0.124 180.0 2 0.264 0.0 3 -torsion 13 13 43 34 0.000 0.0 1 0.000 180.0 2 0.347 0.0 3 -torsion 36 13 43 13 0.000 0.0 1 0.000 180.0 2 0.302 0.0 3 -torsion 36 13 43 34 0.000 0.0 1 0.000 180.0 2 0.261 0.0 3 -torsion 36 13 43 38 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 -torsion 36 13 43 44 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 13 13 45 34 -0.190 0.0 1 -0.417 180.0 2 0.418 0.0 3 -torsion 13 13 45 38 1.829 0.0 1 0.243 180.0 2 -0.498 0.0 3 -torsion 13 13 45 44 -0.190 0.0 1 -0.417 180.0 2 0.418 0.0 3 -torsion 36 13 45 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 36 13 45 34 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 36 13 45 38 0.000 0.0 1 0.000 180.0 2 0.177 0.0 3 -torsion 13 13 46 18 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 0 13 47 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 13 47 0 1.000 0.0 1 -0.350 180.0 2 0.000 0.0 3 -#torsion 13 13 47 0 0.000 0.0 1 -0.576 180.0 2 0.000 0.0 3 -torsion 13 13 47 52 2.756 0.0 1 -0.872 180.0 2 -3.680 0.0 3 -#torsion 13 13 47 52 -1.000 0.0 1 -0.350 180.0 2 0.000 0.0 3 -torsion 13 13 47 72 -1.000 0.0 1 -0.350 180.0 2 0.000 0.0 3 -torsion 29 13 47 0 1.500 0.0 1 -1.500 180.0 2 0.000 0.0 3 -#torsion 29 13 47 0 0.000 0.0 1 -1.876 180.0 2 0.000 0.0 3 -torsion 29 13 47 52 -1.500 0.0 1 -1.500 180.0 2 0.000 0.0 3 -torsion 29 13 47 72 -1.500 0.0 1 -1.500 180.0 2 0.000 0.0 3 -torsion 13 13 49 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 13 49 46 0.000 0.0 1 0.500 180.0 2 -0.500 0.0 3 -torsion 36 13 49 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 13 52 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 36 13 52 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 36 13 54 29 0.000 0.0 1 0.000 180.0 2 0.250 0.0 3 -torsion 36 13 54 42 0.000 0.0 1 0.000 180.0 2 0.250 0.0 3 -torsion 38 13 54 29 2.250 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 38 13 54 42 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 0 13 69 32 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 0 13 69 35 0.000 0.0 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7.250 180.0 2 0.000 0.0 3 -torsion 13 38 38 40 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 30 38 38 38 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 30 38 38 39 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 33 38 38 39 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 37 38 38 39 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 38 38 38 38 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 38 38 38 39 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 38 38 38 40 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 38 38 38 45 0.0 0. 1 1.62 180. 2 0.0 0. 3 -0.44 180. 4 -torsion 38 38 38 50 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 38 38 38 55 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 38 38 38 56 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 38 38 38 76 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 38 38 38 99 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 39 38 38 39 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 39 38 38 40 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 39 38 38 50 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 39 38 38 55 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 39 38 38 56 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 39 38 38 76 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 39 38 38 99 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 46 38 38 76 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 38 38 40 36 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 -torsion 38 38 40 37 1.241 0.0 1 3.353 180.0 2 -0.286 0.0 3 -torsion 46 38 40 36 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 -torsion 46 38 40 37 1.241 0.0 1 3.353 180.0 2 -0.286 0.0 3 -torsion 38 38 43 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 38 38 43 44 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 0 38 45 34 0.000 0.0 1 2.030 180.0 2 0.000 0.0 3 -torsion 38 38 45 34 0.000 0.0 1 3.900 180.0 2 0.000 0.0 3 -torsion 45 38 45 13 0.000 0.0 1 7.936 180.0 2 0.000 0.0 3 -torsion 45 38 45 34 0.000 0.0 1 3.900 180.0 2 0.000 0.0 3 -torsion 50 38 45 34 0.000 0.0 1 2.030 180.0 2 0.000 0.0 3 -torsion 0 38 46 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 38 38 46 38 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 39 38 46 38 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 38 50 0 0.000 0.0 1 7.000 180.0 2 0.000 0.0 3 -torsion 0 38 69 32 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 38 38 69 13 0.000 0.0 1 -0.900 180.0 2 0.000 0.0 3 -torsion 38 38 69 35 1.656 0.0 1 -0.768 180.0 2 -0.117 0.0 3 -torsion 38 38 76 38 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 38 38 76 46 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 38 38 76 76 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 39 38 76 38 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 39 38 76 46 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 39 38 76 76 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 46 38 76 38 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 46 38 76 76 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 39 38 78 39 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 46 38 91 13 0.000 0.0 1 3.651 180.0 2 0.000 0.0 3 -torsion 38 38 92 93 0.000 0.0 1 1.150 180.0 2 0.000 0.0 3 -torsion 38 38 99 13 0.205 0.0 1 -0.531 180.0 2 0.000 0.0 3 -torsion 38 38 99 36 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 -torsion 38 38 99 99 1.241 0.0 1 3.353 180.0 2 -0.286 0.0 3 -torsion 0 40 40 39 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 3 40 40 3 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 13 40 40 13 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 13 40 40 36 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 13 40 40 37 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 -#torsion 13 40 40 37 0.900 0.0 1 0.230 180.0 2 -0.505 0.0 3 -torsion 36 40 40 36 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 36 40 40 37 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 -torsion 37 40 40 37 1.423 0.0 1 4.055 180.0 2 0.858 0.0 3 -torsion 13 40 99 13 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 13 40 99 99 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 -torsion 36 40 99 13 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 36 40 99 36 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 36 40 99 99 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 -torsion 37 40 99 13 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 -torsion 37 40 99 36 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 -torsion 37 40 99 99 1.423 0.0 1 4.055 180.0 2 0.858 0.0 3 -torsion 13 43 72 51 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 -torsion 38 43 72 51 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 -torsion 34 45 49 0 0.000 0.0 1 2.030 180.0 2 0.000 0.0 3 -torsion 13 46 46 13 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 13 46 46 38 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 38 46 46 38 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 46 49 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 46 49 39 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 46 50 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 46 52 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 0 46 72 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -#torsion 0 46 72 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 38 46 76 38 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 38 46 76 76 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 47 50 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 34 47 50 0 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 0 47 51 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 0 47 52 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 0 47 71 0 0.000 0.0 1 3.050 180.0 2 0.000 0.0 3 -torsion 0 47 72 0 0.000 0.0 1 4.650 180.0 2 0.000 0.0 3 -#torsion 0 47 72 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 0 47 72 39 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 34 47 72 0 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 0 47 74 0 0.000 0.0 1 2.800 180.0 2 0.000 0.0 3 -#torsion 0 47 74 0 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -#torsion 0 47 74 0 0.000 0.0 1 3.000 180.0 2 0.000 0.0 3 -torsion 34 47 74 0 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 51 47 76 38 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 74 47 76 38 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 0 50 50 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 50 51 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 50 70 0 0.000 0.0 1 3.350 180.0 2 0.000 0.0 3 -torsion 0 50 71 0 0.000 0.0 1 6.000 180.0 2 0.000 0.0 3 -torsion 0 50 77 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 38 50 77 74 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 50 50 77 74 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 51 51 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 0 51 52 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 0 51 72 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -#torsion 0 51 72 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 0 51 72 39 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 73 51 72 16 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 78 51 72 16 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 78 51 72 29 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 51 73 0 0.000 0.0 1 4.800 180.0 2 0.000 0.0 3 -torsion 72 51 73 39 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 72 51 73 74 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 51 74 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 0 51 78 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 72 51 78 74 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 70 74 0 0.000 0.0 1 13.050 180.0 2 0.000 0.0 3 -torsion 0 72 74 0 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 16 72 76 38 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 29 72 76 38 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 47 72 76 38 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 51 72 76 38 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 0 72 77 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -#torsion 0 72 77 0 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 0 73 74 0 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 -torsion 0 73 74 39 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 -torsion 39 73 74 0 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 -torsion 39 73 74 16 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 -torsion 39 73 74 39 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 -torsion 51 73 74 16 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 51 73 74 29 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 51 73 74 39 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 73 76 38 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 51 73 76 38 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 51 73 77 0 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 74 73 77 0 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 0 74 74 0 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 -torsion 0 74 74 39 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 -torsion 16 74 74 39 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 -torsion 39 74 74 39 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 -torsion 0 74 76 38 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 16 74 76 38 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 29 74 76 38 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 47 74 76 38 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 0 74 77 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 74 77 39 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 39 74 77 39 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 74 78 39 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 16 74 78 39 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 -torsion 16 74 78 51 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 29 74 78 51 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 39 74 78 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 39 74 78 51 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 38 76 76 38 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 38 76 76 46 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 38 76 77 0 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 38 76 78 0 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 38 76 78 51 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 46 76 78 0 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 0 77 77 29 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 0 77 77 47 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 0 77 77 77 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 39 77 77 39 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 4 79 80 13 0.000 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 4 79 80 34 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 4 79 80 38 0.000 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 4 79 80 81 0.000 0.0 1 20.000 180.0 2 0.000 0.0 3 -torsion 81 79 80 13 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 81 79 80 34 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 81 79 80 38 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 81 79 80 81 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 0 79 81 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 4 79 81 36 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 4 79 81 81 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 80 79 81 36 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 80 79 81 81 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 0 80 81 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 0 80 81 36 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 0 80 81 81 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 0 81 81 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 0 81 81 35 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 81 81 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 81 81 36 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 36 81 81 36 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 36 81 81 81 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 81 81 81 81 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 0 99 99 0 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 13 99 99 13 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 13 99 99 36 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 13 99 99 38 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 13 99 99 40 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 13 99 99 99 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 36 99 99 36 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 36 99 99 38 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 36 99 99 40 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 36 99 99 99 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 38 99 99 38 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 38 99 99 40 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 38 99 99 99 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 40 99 99 40 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 40 99 99 99 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 99 99 99 99 1.423 0.0 1 4.055 180.0 2 0.858 0.0 3 - - - ################################################################ - ## ## - ## Additional Torsional Parameter Values Used with OPLS-AA ## - ## ## - ## The torsions listed below were added to official OPLS-AA ## - ## to complete the set needed for proteins; the values were ## - ## obtained by analogy from the closest OPLS-AA torsions; ## - ## most of the added values are for HIP or N-terminal AAs ## - ## ## - ################################################################ - - -torsion 35 3 13 43 1.816 0.0 1 1.222 180.0 2 1.581 0.0 3 -torsion 42 3 13 35 0.000 0.0 1 0.820 180.0 2 0.000 0.0 3 -torsion 3 13 13 43 1.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 3 13 13 73 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 -torsion 3 13 13 74 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 -torsion 3 13 13 75 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 -torsion 5 13 13 43 6.280 0.0 1 -1.467 180.0 2 2.030 0.0 3 -torsion 15 13 13 43 1.428 0.0 1 0.086 180.0 2 0.029 0.0 3 -torsion 16 13 13 43 1.428 0.0 1 0.086 180.0 2 0.029 0.0 3 -torsion 13 13 13 45 2.732 0.0 1 -0.229 180.0 2 0.485 0.0 3 -torsion 35 13 13 73 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 -torsion 43 13 13 73 1.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 35 13 13 74 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 -torsion 43 13 13 74 1.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 35 13 13 75 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 -torsion 36 13 13 75 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 -torsion 43 13 13 75 1.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 3 13 43 13 1.438 0.0 1 -0.124 180.0 2 0.264 0.0 3 -torsion 3 13 43 44 0.000 0.0 1 0.000 180.0 2 0.347 0.0 3 -torsion 13 13 43 44 0.000 0.0 1 0.000 180.0 2 0.347 0.0 3 -torsion 36 13 45 44 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 13 75 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 13 75 47 1.700 0.0 1 -0.600 180.0 2 0.000 0.0 3 -torsion 36 13 75 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 45 38 45 44 0.000 0.0 1 3.900 180.0 2 0.000 0.0 3 -torsion 0 38 71 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 47 75 0 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 0 75 75 0 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 - - - ######################################## - ## ## - ## Atomic Partial Charge Parameters ## - ## ## - ######################################## - - -charge 1 -0.2200 -charge 2 0.2200 -charge 3 0.5500 -charge 4 -0.5000 -charge 5 -0.5800 -charge 6 0.0800 -charge 7 0.4500 -charge 8 0.0000 -charge 9 0.0000 -charge 10 0.0000 -charge 11 0.0000 -charge 12 0.0000 -charge 13 0.0000 -charge 14 0.0000 -charge 15 0.0000 -charge 16 0.0000 -charge 17 0.0000 -charge 18 0.0000 -charge 19 0.0000 -charge 20 -0.7000 -charge 21 0.4350 -charge 22 0.2650 -charge 23 0.2650 -charge 24 -0.4700 -charge 25 -0.4500 -charge 26 -0.4700 -charge 27 -0.3000 -charge 28 0.2350 -charge 29 0.2700 -charge 30 0.1800 -charge 31 0.1800 -charge 32 0.2350 -charge 33 0.2350 -charge 34 0.3000 -charge 35 0.3000 -charge 36 -0.4300 -charge 37 0.2800 -charge 38 0.1500 -charge 39 0.0000 -charge 40 0.2410 -charge 41 -0.2410 -charge 42 0.0000 -charge 43 0.0000 -charge 44 0.0000 -charge 45 0.0000 -charge 46 0.0000 -charge 47 0.0000 -charge 48 0.2650 -charge 49 0.2650 -charge 50 -0.5000 -charge 51 0.2500 -charge 52 0.2500 -charge 53 -0.8340 -charge 54 0.4170 -charge 55 0.0000 -charge 56 0.5200 -charge 57 -1.0400 -charge 58 -0.8220 -charge 59 0.4110 -charge 60 0.5000 -charge 61 -0.2500 -charge 62 0.4200 -charge 63 -0.1400 -charge 64 0.2480 -charge 65 -0.0620 -charge 66 0.1390 -charge 67 -0.4590 -charge 68 0.1600 -charge 69 -1.0200 -charge 70 0.3400 -charge 71 -0.5000 -charge 72 -0.5700 -charge 73 0.5000 -charge 74 0.2850 -charge 75 -0.8200 -charge 76 0.4100 -charge 77 -0.1800 -charge 78 -0.1200 -charge 79 -0.0600 -charge 80 -0.2400 -charge 81 0.0000 -charge 82 0.0600 -charge 83 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######################################## - ## ## - ## Biopolymer Atom Type Conversions ## - ## ## - ######################################## - - -biotype 1 N "Glycine" 177 -biotype 2 CA "Glycine" 162 -biotype 3 C "Glycine" 174 -biotype 4 HN "Glycine" 180 -biotype 5 O "Glycine" 175 -biotype 6 HA "Glycine" 82 -biotype 7 N "Alanine" 177 -biotype 8 CA "Alanine" 163 -biotype 9 C "Alanine" 174 -biotype 10 HN "Alanine" 180 -biotype 11 O "Alanine" 175 -biotype 12 HA "Alanine" 82 -biotype 13 CB "Alanine" 77 -biotype 14 HB "Alanine" 82 -biotype 15 N "Valine" 177 -biotype 16 CA "Valine" 163 -biotype 17 C "Valine" 174 -biotype 18 HN "Valine" 180 -biotype 19 O "Valine" 175 -biotype 20 HA "Valine" 82 -biotype 21 CB "Valine" 79 -biotype 22 HB "Valine" 82 -biotype 23 CG1 "Valine" 77 -biotype 24 HG1 "Valine" 82 -biotype 25 CG2 "Valine" 77 -biotype 26 HG2 "Valine" 82 -biotype 27 N "Leucine" 177 -biotype 28 CA "Leucine" 163 -biotype 29 C "Leucine" 174 -biotype 30 HN "Leucine" 180 -biotype 31 O "Leucine" 175 -biotype 32 HA "Leucine" 82 -biotype 33 CB "Leucine" 78 -biotype 34 HB "Leucine" 82 -biotype 35 CG "Leucine" 79 -biotype 36 HG "Leucine" 82 -biotype 37 CD1 "Leucine" 77 -biotype 38 HD1 "Leucine" 82 -biotype 39 CD2 "Leucine" 77 -biotype 40 HD2 "Leucine" 82 -biotype 41 N "Isoleucine" 177 -biotype 42 CA "Isoleucine" 163 -biotype 43 C "Isoleucine" 174 -biotype 44 HN "Isoleucine" 180 -biotype 45 O "Isoleucine" 175 -biotype 46 HA "Isoleucine" 82 -biotype 47 CB "Isoleucine" 79 -biotype 48 HB "Isoleucine" 82 -biotype 49 CG1 "Isoleucine" 77 -biotype 50 HG1 "Isoleucine" 82 -biotype 51 CG2 "Isoleucine" 78 -biotype 52 HG2 "Isoleucine" 82 -biotype 53 CD "Isoleucine" 77 -biotype 54 HD "Isoleucine" 82 -biotype 55 N "Serine" 177 -biotype 56 CA "Serine" 163 -biotype 57 C "Serine" 174 -biotype 58 HN "Serine" 180 -biotype 59 O "Serine" 175 -biotype 60 HA "Serine" 82 -biotype 61 CB "Serine" 96 -biotype 62 HB "Serine" 82 -biotype 63 OG "Serine" 93 -biotype 64 HG "Serine" 94 -biotype 65 N "Threonine" 177 -biotype 66 CA "Threonine" 163 -biotype 67 C "Threonine" 174 -biotype 68 HN "Threonine" 180 -biotype 69 O "Threonine" 175 -biotype 70 HA "Threonine" 82 -biotype 71 CB "Threonine" 97 -biotype 72 HB "Threonine" 82 -biotype 73 OG1 "Threonine" 93 -biotype 74 HG1 "Threonine" 94 -biotype 75 CG2 "Threonine" 77 -biotype 76 HG2 "Threonine" 82 -biotype 77 N "Cysteine (SH)" 177 -biotype 78 CA "Cysteine (SH)" 163 -biotype 79 C "Cysteine (SH)" 174 -biotype 80 HN "Cysteine (SH)" 180 -biotype 81 O "Cysteine (SH)" 175 -biotype 82 HA "Cysteine (SH)" 82 -biotype 83 CB "Cysteine (SH)" 145 -biotype 84 HB "Cysteine (SH)" 82 -biotype 85 SG "Cysteine (SH)" 139 -biotype 86 HG "Cysteine (SH)" 143 -biotype 87 N "Cystine (SS)" 177 -biotype 88 CA "Cystine (SS)" 163 -biotype 89 C "Cystine (SS)" 174 -biotype 90 HN "Cystine (SS)" 180 -biotype 91 O "Cystine (SS)" 175 -biotype 92 HA "Cystine (SS)" 82 -biotype 93 CB "Cystine (SS)" 153 -biotype 94 HB "Cystine (SS)" 82 -biotype 95 SG "Cystine (SS)" 142 -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" 178 -biotype 106 CA "Proline" 185 -biotype 107 C "Proline" 174 -biotype 108 O "Proline" 175 -biotype 109 HA "Proline" 82 -biotype 110 CB "Proline" 78 -biotype 111 HB "Proline" 82 -biotype 112 CG "Proline" 78 -biotype 113 HG "Proline" 82 -biotype 114 CD "Proline" 184 -biotype 115 HD "Proline" 82 -biotype 116 N "Phenylalanine" 177 -biotype 117 CA "Phenylalanine" 163 -biotype 118 C "Phenylalanine" 174 -biotype 119 HN "Phenylalanine" 180 -biotype 120 O "Phenylalanine" 175 -biotype 121 HA "Phenylalanine" 82 -biotype 122 CB "Phenylalanine" 91 -biotype 123 HB "Phenylalanine" 82 -biotype 124 CG "Phenylalanine" 87 -biotype 125 CD "Phenylalanine" 87 -biotype 126 HD "Phenylalanine" 88 -biotype 127 CE "Phenylalanine" 87 -biotype 128 HE "Phenylalanine" 88 -biotype 129 CZ "Phenylalanine" 87 -biotype 130 HZ "Phenylalanine" 88 -biotype 131 N "Tyrosine" 177 -biotype 132 CA "Tyrosine" 163 -biotype 133 C "Tyrosine" 174 -biotype 134 HN "Tyrosine" 180 -biotype 135 O "Tyrosine" 175 -biotype 136 HA "Tyrosine" 82 -biotype 137 CB "Tyrosine" 91 -biotype 138 HB "Tyrosine" 82 -biotype 139 CG "Tyrosine" 87 -biotype 140 CD "Tyrosine" 87 -biotype 141 HD "Tyrosine" 88 -biotype 142 CE "Tyrosine" 87 -biotype 143 HE "Tyrosine" 88 -biotype 144 CZ "Tyrosine" 105 -biotype 145 OH "Tyrosine" 106 -biotype 146 HH "Tyrosine" 107 -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" 177 -biotype 163 CA "Tryptophan" 163 -biotype 164 C "Tryptophan" 174 -biotype 165 HN "Tryptophan" 180 -biotype 166 O "Tryptophan" 175 -biotype 167 HA "Tryptophan" 82 -biotype 168 CB "Tryptophan" 78 -biotype 169 HB "Tryptophan" 82 -biotype 170 CG "Tryptophan" 438 -biotype 171 CD1 "Tryptophan" 452 -biotype 172 HD1 "Tryptophan" 88 -biotype 173 CD2 "Tryptophan" 439 -biotype 174 NE1 "Tryptophan" 441 -biotype 175 HE1 "Tryptophan" 442 -biotype 176 CE2 "Tryptophan" 440 -biotype 177 CE3 "Tryptophan" 87 -biotype 178 HE3 "Tryptophan" 88 -biotype 179 CZ2 "Tryptophan" 87 -biotype 180 HZ2 "Tryptophan" 88 -biotype 181 CZ3 "Tryptophan" 87 -biotype 182 HZ3 "Tryptophan" 88 -biotype 183 CH2 "Tryptophan" 87 -biotype 184 HH2 "Tryptophan" 88 -biotype 185 N "Histidine (+)" 177 -biotype 186 CA "Histidine (+)" 163 -biotype 187 C "Histidine (+)" 174 -biotype 188 HN "Histidine (+)" 180 -biotype 189 O "Histidine (+)" 175 -biotype 190 HA "Histidine (+)" 82 -biotype 191 CB "Histidine (+)" 443 -biotype 192 HB "Histidine (+)" 82 -biotype 193 CG "Histidine (+)" 448 -biotype 194 ND1 "Histidine (+)" 450 -biotype 195 HD1 "Histidine (+)" 451 -biotype 196 CD2 "Histidine (+)" 448 -biotype 197 HD2 "Histidine (+)" 88 -biotype 198 CE1 "Histidine (+)" 447 -biotype 199 HE1 "Histidine (+)" 88 -biotype 200 NE2 "Histidine (+)" 450 -biotype 201 HE2 "Histidine (+)" 451 -biotype 202 N "Histidine (HD)" 177 -biotype 203 CA "Histidine (HD)" 163 -biotype 204 C "Histidine (HD)" 174 -biotype 205 HN "Histidine (HD)" 180 -biotype 206 O "Histidine (HD)" 175 -biotype 207 HA "Histidine (HD)" 82 -biotype 208 CB "Histidine (HD)" 443 -biotype 209 HB "Histidine (HD)" 82 -biotype 210 CG "Histidine (HD)" 446 -biotype 211 ND1 "Histidine (HD)" 441 -biotype 212 HD1 "Histidine (HD)" 442 -biotype 213 CD2 "Histidine (HD)" 445 -biotype 214 HD2 "Histidine (HD)" 88 -biotype 215 CE1 "Histidine (HD)" 444 -biotype 216 HE1 "Histidine (HD)" 88 -biotype 217 NE2 "Histidine (HD)" 449 -biotype 218 N "Histidine (HE)" 177 -biotype 219 CA "Histidine (HE)" 163 -biotype 220 C "Histidine (HE)" 174 -biotype 221 HN "Histidine (HE)" 180 -biotype 222 O "Histidine (HE)" 175 -biotype 223 HA "Histidine (HE)" 82 -biotype 224 CB "Histidine (HE)" 443 -biotype 225 HB "Histidine (HE)" 82 -biotype 226 CG "Histidine (HE)" 445 -biotype 227 ND1 "Histidine (HE)" 449 -biotype 228 CD2 "Histidine (HE)" 446 -biotype 229 HD2 "Histidine (HE)" 88 -biotype 230 CE1 "Histidine (HE)" 444 -biotype 231 HE1 "Histidine (HE)" 88 -biotype 232 NE2 "Histidine (HE)" 441 -biotype 233 HE2 "Histidine (HE)" 442 -biotype 234 N "Aspartic Acid" 177 -biotype 235 CA "Aspartic Acid" 163 -biotype 236 C "Aspartic Acid" 174 -biotype 237 HN "Aspartic Acid" 180 -biotype 238 O "Aspartic Acid" 175 -biotype 239 HA "Aspartic Acid" 82 -biotype 240 CB "Aspartic Acid" 213 -biotype 241 HB "Aspartic Acid" 82 -biotype 242 CG "Aspartic Acid" 210 -biotype 243 OD "Aspartic Acid" 211 -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" 177 -biotype 257 CA "Asparagine" 163 -biotype 258 C "Asparagine" 174 -biotype 259 HN "Asparagine" 180 -biotype 260 O "Asparagine" 175 -biotype 261 HA "Asparagine" 82 -biotype 262 CB "Asparagine" 78 -biotype 263 HB "Asparagine" 82 -biotype 264 CG "Asparagine" 174 -biotype 265 OD1 "Asparagine" 175 -biotype 266 ND2 "Asparagine" 176 -biotype 267 HD2 "Asparagine" 179 -biotype 268 N "Glutamic Acid" 177 -biotype 269 CA "Glutamic Acid" 163 -biotype 270 C "Glutamic Acid" 174 -biotype 271 HN "Glutamic Acid" 180 -biotype 272 O "Glutamic Acid" 175 -biotype 273 HA "Glutamic Acid" 82 -biotype 274 CB "Glutamic Acid" 78 -biotype 275 HB "Glutamic Acid" 82 -biotype 276 CG "Glutamic Acid" 213 -biotype 277 HG "Glutamic Acid" 82 -biotype 278 CD "Glutamic Acid" 210 -biotype 279 OE "Glutamic Acid" 211 -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" 177 -biotype 295 CA "Glutamine" 163 -biotype 296 C "Glutamine" 174 -biotype 297 HN "Glutamine" 180 -biotype 298 O "Glutamine" 175 -biotype 299 HA "Glutamine" 82 -biotype 300 CB "Glutamine" 78 -biotype 301 HB "Glutamine" 82 -biotype 302 CG "Glutamine" 78 -biotype 303 HG "Glutamine" 82 -biotype 304 CD "Glutamine" 174 -biotype 305 OE1 "Glutamine" 175 -biotype 306 NE2 "Glutamine" 176 -biotype 307 HE2 "Glutamine" 179 -biotype 308 N "Methionine" 177 -biotype 309 CA "Methionine" 163 -biotype 310 C "Methionine" 174 -biotype 311 HN "Methionine" 180 -biotype 312 O "Methionine" 175 -biotype 313 HA "Methionine" 82 -biotype 314 CB "Methionine" 78 -biotype 315 HB "Methionine" 82 -biotype 316 CG "Methionine" 149 -biotype 317 HG "Methionine" 82 -biotype 318 SD "Methionine" 141 -biotype 319 CE "Methionine" 148 -biotype 320 HE "Methionine" 82 -biotype 321 N "Lysine" 177 -biotype 322 CA "Lysine" 163 -biotype 323 C "Lysine" 174 -biotype 324 HN "Lysine" 180 -biotype 325 O "Lysine" 175 -biotype 326 HA "Lysine" 82 -biotype 327 CB "Lysine" 78 -biotype 328 HB "Lysine" 82 -biotype 329 CG "Lysine" 78 -biotype 330 HG "Lysine" 82 -biotype 331 CD "Lysine" 78 -biotype 332 HD "Lysine" 82 -biotype 333 CE "Lysine" 232 -biotype 334 HE "Lysine" 82 -biotype 335 NZ "Lysine" 227 -biotype 336 HZ "Lysine" 230 -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" 177 -biotype 354 CA "Arginine" 163 -biotype 355 C "Arginine" 174 -biotype 356 HN "Arginine" 180 -biotype 357 O "Arginine" 175 -biotype 358 HA "Arginine" 82 -biotype 359 CB "Arginine" 78 -biotype 360 HB "Arginine" 82 -biotype 361 CG "Arginine" 248 -biotype 362 HG "Arginine" 82 -biotype 363 CD "Arginine" 247 -biotype 364 HD "Arginine" 82 -biotype 365 NE "Arginine" 243 -biotype 366 HE "Arginine" 244 -biotype 367 CZ "Arginine" 242 -biotype 368 NH "Arginine" 240 -biotype 369 HH "Arginine" 241 -biotype 370 N "Ornithine" 177 -biotype 371 CA "Ornithine" 163 -biotype 372 C "Ornithine" 174 -biotype 373 HN "Ornithine" 180 -biotype 374 O "Ornithine" 175 -biotype 375 HA "Ornithine" 82 -biotype 376 CB "Ornithine" 78 -biotype 377 HB "Ornithine" 82 -biotype 378 CG "Ornithine" 78 -biotype 379 HG "Ornithine" 82 -biotype 380 CD "Ornithine" 232 -biotype 381 HD "Ornithine" 82 -biotype 382 NE "Ornithine" 227 -biotype 383 HE "Ornithine" 230 -biotype 384 N "MethylAlanine (AIB)" 177 -biotype 385 CA "MethylAlanine (AIB)" 164 -biotype 386 C "MethylAlanine (AIB)" 174 -biotype 387 HN "MethylAlanine (AIB)" 180 -biotype 388 O "MethylAlanine (AIB)" 175 -biotype 389 CB "MethylAlanine (AIB)" 77 -biotype 390 HB "MethylAlanine (AIB)" 82 -biotype 391 N "Pyroglutamic Acid" 177 -biotype 392 CA "Pyroglutamic Acid" 163 -biotype 393 C "Pyroglutamic Acid" 174 -biotype 394 HN "Pyroglutamic Acid" 180 -biotype 395 O "Pyroglutamic Acid" 175 -biotype 396 HA "Pyroglutamic Acid" 82 -biotype 397 CB "Pyroglutamic Acid" 78 -biotype 398 HB "Pyroglutamic Acid" 82 -biotype 399 CG "Pyroglutamic Acid" 213 -biotype 400 HG "Pyroglutamic Acid" 82 -biotype 401 CD "Pyroglutamic Acid" 174 -biotype 402 OE "Pyroglutamic Acid" 175 -biotype 403 C "Formyl N-Terminus" 174 -biotype 404 H "Formyl N-Terminus" 218 -biotype 405 O "Formyl N-Terminus" 175 -biotype 406 CH3 "Acetyl N-Terminus" 77 -biotype 407 H "Acetyl N-Terminus" 82 -biotype 408 C "Acetyl N-Terminus" 174 -biotype 409 O "Acetyl N-Terminus" 175 -biotype 410 N "Amide C-Terminus" 176 -biotype 411 HN "Amide C-Terminus" 179 -biotype 412 N "N-MeAmide C-Terminus" 177 -biotype 413 HN "N-MeAmide C-Terminus" 180 -biotype 414 CH3 "N-MeAmide C-Terminus" 181 -biotype 415 H "N-MeAmide C-Terminus" 82 -biotype 416 N "N-Terminal GLY" 227 -biotype 417 CA "N-Terminal GLY" 232 -biotype 418 C "N-Terminal GLY" 174 -biotype 419 HN "N-Terminal GLY" 230 -biotype 420 O "N-Terminal GLY" 175 -biotype 421 HA "N-Terminal GLY" 82 -biotype 422 N "N-Terminal ALA" 227 -biotype 423 CA "N-Terminal ALA" 233 -biotype 424 C "N-Terminal ALA" 174 -biotype 425 HN "N-Terminal ALA" 230 -biotype 426 O "N-Terminal ALA" 175 -biotype 427 HA "N-Terminal ALA" 82 -biotype 428 N "N-Terminal VAL" 227 -biotype 429 CA "N-Terminal VAL" 233 -biotype 430 C "N-Terminal VAL" 174 -biotype 431 HN "N-Terminal VAL" 230 -biotype 432 O "N-Terminal VAL" 175 -biotype 433 HA "N-Terminal VAL" 82 -biotype 434 N "N-Terminal LEU" 227 -biotype 435 CA "N-Terminal LEU" 233 -biotype 436 C "N-Terminal LEU" 174 -biotype 437 HN "N-Terminal LEU" 230 -biotype 438 O "N-Terminal LEU" 175 -biotype 439 HA "N-Terminal LEU" 82 -biotype 440 N "N-Terminal ILE" 227 -biotype 441 CA "N-Terminal ILE" 233 -biotype 442 C "N-Terminal ILE" 174 -biotype 443 HN "N-Terminal ILE" 230 -biotype 444 O "N-Terminal ILE" 175 -biotype 445 HA "N-Terminal ILE" 82 -biotype 446 N "N-Terminal SER" 227 -biotype 447 CA "N-Terminal SER" 233 -biotype 448 C "N-Terminal SER" 174 -biotype 449 HN "N-Terminal SER" 230 -biotype 450 O "N-Terminal SER" 175 -biotype 451 HA "N-Terminal SER" 82 -biotype 452 N "N-Terminal THR" 227 -biotype 453 CA "N-Terminal THR" 233 -biotype 454 C "N-Terminal THR" 174 -biotype 455 HN "N-Terminal THR" 230 -biotype 456 O "N-Terminal THR" 175 -biotype 457 HA "N-Terminal THR" 82 -biotype 458 N "N-Terminal CYS (SH)" 227 -biotype 459 CA "N-Terminal CYS (SH)" 233 -biotype 460 C "N-Terminal CYS (SH)" 174 -biotype 461 HN "N-Terminal CYS (SH)" 230 -biotype 462 O "N-Terminal CYS (SH)" 175 -biotype 463 HA "N-Terminal CYS (SH)" 82 -biotype 464 N "N-Terminal CYX (SS)" 227 -biotype 465 CA "N-Terminal CYX (SS)" 233 -biotype 466 C "N-Terminal CYX (SS)" 174 -biotype 467 HN "N-Terminal CYX (SS)" 230 -biotype 468 O "N-Terminal CYX (SS)" 175 -biotype 469 HA "N-Terminal CYX (SS)" 82 -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" 249 -biotype 477 CA "N-Terminal PRO" 235 -biotype 478 C "N-Terminal PRO" 174 -biotype 479 HN "N-Terminal PRO" 250 -biotype 480 O "N-Terminal PRO" 175 -biotype 481 HA "N-Terminal PRO" 82 -biotype 482 CD "N-Terminal PRO" 236 -biotype 483 HD "N-Terminal PRO" 82 -biotype 484 N "N-Terminal PHE" 227 -biotype 485 CA "N-Terminal PHE" 233 -biotype 486 C "N-Terminal PHE" 174 -biotype 487 HN "N-Terminal PHE" 230 -biotype 488 O "N-Terminal PHE" 175 -biotype 489 HA "N-Terminal PHE" 82 -biotype 490 N "N-Terminal TYR" 227 -biotype 491 CA "N-Terminal TYR" 233 -biotype 492 C "N-Terminal TYR" 174 -biotype 493 HN "N-Terminal TYR" 230 -biotype 494 O "N-Terminal TYR" 175 -biotype 495 HA "N-Terminal TYR" 82 -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" 227 -biotype 503 CA "N-Terminal TRP" 233 -biotype 504 C "N-Terminal TRP" 174 -biotype 505 HN "N-Terminal TRP" 230 -biotype 506 O "N-Terminal TRP" 175 -biotype 507 HA "N-Terminal TRP" 82 -biotype 508 N "N-Terminal HIS (+)" 227 -biotype 509 CA "N-Terminal HIS (+)" 233 -biotype 510 C "N-Terminal HIS (+)" 174 -biotype 511 HN "N-Terminal HIS (+)" 230 -biotype 512 O "N-Terminal HIS (+)" 175 -biotype 513 HA "N-Terminal HIS (+)" 82 -biotype 514 N "N-Terminal HIS (HD)" 227 -biotype 515 CA "N-Terminal HIS (HD)" 233 -biotype 516 C "N-Terminal HIS (HD)" 174 -biotype 517 HN "N-Terminal HIS (HD)" 230 -biotype 518 O "N-Terminal HIS (HD)" 175 -biotype 519 HA "N-Terminal HIS (HD)" 82 -biotype 520 N "N-Terminal HIS (HE)" 227 -biotype 521 CA "N-Terminal HIS (HE)" 233 -biotype 522 C "N-Terminal HIS (HE)" 174 -biotype 523 HN "N-Terminal HIS (HE)" 230 -biotype 524 O "N-Terminal HIS (HE)" 175 -biotype 525 HA "N-Terminal HIS (HE)" 82 -biotype 526 N "N-Terminal ASP" 227 -biotype 527 CA "N-Terminal ASP" 233 -biotype 528 C "N-Terminal ASP" 174 -biotype 529 HN "N-Terminal ASP" 230 -biotype 530 O "N-Terminal ASP" 175 -biotype 531 HA "N-Terminal ASP" 82 -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" 227 -biotype 539 CA "N-Terminal ASN" 233 -biotype 540 C "N-Terminal ASN" 174 -biotype 541 HN "N-Terminal ASN" 230 -biotype 542 O "N-Terminal ASN" 175 -biotype 543 HA "N-Terminal ASN" 82 -biotype 544 N "N-Terminal GLU" 227 -biotype 545 CA "N-Terminal GLU" 233 -biotype 546 C "N-Terminal GLU" 174 -biotype 547 HN "N-Terminal GLU" 230 -biotype 548 O "N-Terminal GLU" 175 -biotype 549 HA "N-Terminal GLU" 82 -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" 227 -biotype 557 CA "N-Terminal GLN" 233 -biotype 558 C "N-Terminal GLN" 174 -biotype 559 HN "N-Terminal GLN" 230 -biotype 560 O "N-Terminal GLN" 175 -biotype 561 HA "N-Terminal GLN" 82 -biotype 562 N "N-Terminal MET" 227 -biotype 563 CA "N-Terminal MET" 233 -biotype 564 C "N-Terminal MET" 174 -biotype 565 HN "N-Terminal MET" 230 -biotype 566 O "N-Terminal MET" 175 -biotype 567 HA "N-Terminal MET" 82 -biotype 568 N "N-Terminal LYS" 227 -biotype 569 CA "N-Terminal LYS" 233 -biotype 570 C "N-Terminal LYS" 174 -biotype 571 HN "N-Terminal LYS" 230 -biotype 572 O "N-Terminal LYS" 175 -biotype 573 HA "N-Terminal LYS" 82 -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" 227 -biotype 581 CA "N-Terminal ARG" 233 -biotype 582 C "N-Terminal ARG" 174 -biotype 583 HN "N-Terminal ARG" 230 -biotype 584 O "N-Terminal ARG" 175 -biotype 585 HA "N-Terminal ARG" 82 -biotype 586 N "N-Terminal ORN" 227 -biotype 587 CA "N-Terminal ORN" 233 -biotype 588 C "N-Terminal ORN" 174 -biotype 589 HN "N-Terminal ORN" 230 -biotype 590 O "N-Terminal ORN" 175 -biotype 591 HA "N-Terminal ORN" 82 -biotype 592 N "N-Terminal AIB" 227 -biotype 593 CA "N-Terminal AIB" 234 -biotype 594 C "N-Terminal AIB" 174 -biotype 595 HN "N-Terminal AIB" 230 -biotype 596 O "N-Terminal AIB" 175 -biotype 597 N "C-Terminal GLY" 177 -biotype 598 CA "C-Terminal GLY" 223 -biotype 599 C "C-Terminal GLY" 210 -biotype 600 HN "C-Terminal GLY" 180 -biotype 601 OXT "C-Terminal GLY" 211 -biotype 602 HA "C-Terminal GLY" 82 -biotype 603 N "C-Terminal ALA" 177 -biotype 604 CA "C-Terminal ALA" 222 -biotype 605 C "C-Terminal ALA" 210 -biotype 606 HN "C-Terminal ALA" 180 -biotype 607 OXT "C-Terminal ALA" 211 -biotype 608 HA "C-Terminal ALA" 82 -biotype 609 N "C-Terminal VAL" 177 -biotype 610 CA "C-Terminal VAL" 222 -biotype 611 C "C-Terminal VAL" 210 -biotype 612 HN "C-Terminal VAL" 180 -biotype 613 OXT "C-Terminal VAL" 211 -biotype 614 HA "C-Terminal VAL" 82 -biotype 615 N "C-Terminal LEU" 177 -biotype 616 CA "C-Terminal LEU" 222 -biotype 617 C "C-Terminal LEU" 210 -biotype 618 HN "C-Terminal LEU" 180 -biotype 619 OXT "C-Terminal LEU" 211 -biotype 620 HA "C-Terminal LEU" 82 -biotype 621 N "C-Terminal ILE" 177 -biotype 622 CA "C-Terminal ILE" 222 -biotype 623 C "C-Terminal ILE" 210 -biotype 624 HN "C-Terminal ILE" 180 -biotype 625 OXT "C-Terminal ILE" 211 -biotype 626 HA "C-Terminal ILE" 82 -biotype 627 N "C-Terminal SER" 177 -biotype 628 CA "C-Terminal SER" 222 -biotype 629 C "C-Terminal SER" 210 -biotype 630 HN "C-Terminal SER" 180 -biotype 631 OXT "C-Terminal SER" 211 -biotype 632 HA "C-Terminal SER" 82 -biotype 633 N "C-Terminal THR" 177 -biotype 634 CA "C-Terminal THR" 222 -biotype 635 C "C-Terminal THR" 210 -biotype 636 HN "C-Terminal THR" 180 -biotype 637 OXT "C-Terminal THR" 211 -biotype 638 HA "C-Terminal THR" 82 -biotype 639 N "C-Terminal CYS (SH)" 177 -biotype 640 CA "C-Terminal CYS (SH)" 222 -biotype 641 C "C-Terminal CYS (SH)" 210 -biotype 642 HN "C-Terminal CYS (SH)" 180 -biotype 643 OXT "C-Terminal CYS (SH)" 211 -biotype 644 HA "C-Terminal CYS (SH)" 82 -biotype 645 N "C-Terminal CYX (SS)" 177 -biotype 646 CA "C-Terminal CYX (SS)" 222 -biotype 647 C "C-Terminal CYX (SS)" 210 -biotype 648 HN "C-Terminal CYX (SS)" 180 -biotype 649 OXT "C-Terminal CYX (SS)" 211 -biotype 650 HA "C-Terminal CYX (SS)" 82 -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" 178 -biotype 658 CA "C-Terminal PRO" 225 -biotype 659 C "C-Terminal PRO" 210 -biotype 660 OXT "C-Terminal PRO" 211 -biotype 661 HA "C-Terminal PRO" 82 -biotype 662 N "C-Terminal PHE" 177 -biotype 663 CA "C-Terminal PHE" 222 -biotype 664 C "C-Terminal PHE" 210 -biotype 665 HN "C-Terminal PHE" 180 -biotype 666 OXT "C-Terminal PHE" 211 -biotype 667 HA "C-Terminal PHE" 82 -biotype 668 N "C-Terminal TYR" 177 -biotype 669 CA "C-Terminal TYR" 222 -biotype 670 C "C-Terminal TYR" 210 -biotype 671 HN "C-Terminal TYR" 180 -biotype 672 OXT "C-Terminal TYR" 211 -biotype 673 HA "C-Terminal TYR" 82 -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" 177 -biotype 681 CA "C-Terminal TRP" 222 -biotype 682 C "C-Terminal TRP" 210 -biotype 683 HN "C-Terminal TRP" 180 -biotype 684 OXT "C-Terminal TRP" 211 -biotype 685 HA "C-Terminal TRP" 82 -biotype 686 N "C-Terminal HIS (+)" 177 -biotype 687 CA "C-Terminal HIS (+)" 222 -biotype 688 C "C-Terminal HIS (+)" 210 -biotype 689 HN "C-Terminal HIS (+)" 180 -biotype 690 OXT "C-Terminal HIS (+)" 211 -biotype 691 HA "C-Terminal HIS (+)" 82 -biotype 692 N "C-Terminal HIS (HD)" 177 -biotype 693 CA "C-Terminal HIS (HD)" 222 -biotype 694 C "C-Terminal HIS (HD)" 210 -biotype 695 HN "C-Terminal HIS (HD)" 180 -biotype 696 OXT "C-Terminal HIS (HD)" 211 -biotype 697 HA "C-Terminal HIS (HD)" 82 -biotype 698 N "C-Terminal HIS (HE)" 177 -biotype 699 CA "C-Terminal HIS (HE)" 222 -biotype 700 C "C-Terminal HIS (HE)" 210 -biotype 701 HN "C-Terminal HIS (HE)" 180 -biotype 702 OXT "C-Terminal HIS (HE)" 211 -biotype 703 HA "C-Terminal HIS (HE)" 82 -biotype 704 N "C-Terminal ASP" 177 -biotype 705 CA "C-Terminal ASP" 222 -biotype 706 C "C-Terminal ASP" 210 -biotype 707 HN "C-Terminal ASP" 180 -biotype 708 OXT "C-Terminal ASP" 211 -biotype 709 HA "C-Terminal ASP" 82 -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" 177 -biotype 717 CA "C-Terminal ASN" 222 -biotype 718 C "C-Terminal ASN" 210 -biotype 719 HN "C-Terminal ASN" 180 -biotype 720 OXT "C-Terminal ASN" 211 -biotype 721 HA "C-Terminal ASN" 82 -biotype 722 N "C-Terminal GLU" 177 -biotype 723 CA "C-Terminal GLU" 222 -biotype 724 C "C-Terminal GLU" 210 -biotype 725 HN "C-Terminal GLU" 180 -biotype 726 OXT "C-Terminal GLU" 211 -biotype 727 HA "C-Terminal GLU" 82 -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" 177 -biotype 735 CA "C-Terminal GLN" 222 -biotype 736 C "C-Terminal GLN" 210 -biotype 737 HN "C-Terminal GLN" 180 -biotype 738 OXT "C-Terminal GLN" 211 -biotype 739 HA "C-Terminal GLN" 82 -biotype 740 N "C-Terminal MET" 177 -biotype 741 CA "C-Terminal MET" 222 -biotype 742 C "C-Terminal MET" 210 -biotype 743 HN "C-Terminal MET" 180 -biotype 744 OXT "C-Terminal MET" 211 -biotype 745 HA "C-Terminal MET" 82 -biotype 746 N "C-Terminal LYS" 177 -biotype 747 CA "C-Terminal LYS" 222 -biotype 748 C "C-Terminal LYS" 210 -biotype 749 HN "C-Terminal LYS" 180 -biotype 750 OXT "C-Terminal LYS" 211 -biotype 751 HA "C-Terminal LYS" 82 -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" 177 -biotype 759 CA "C-Terminal ARG" 222 -biotype 760 C "C-Terminal ARG" 210 -biotype 761 HN "C-Terminal ARG" 180 -biotype 762 OXT "C-Terminal ARG" 211 -biotype 763 HA "C-Terminal ARG" 82 -biotype 764 N "C-Terminal ORN" 177 -biotype 765 CA "C-Terminal ORN" 222 -biotype 766 C "C-Terminal ORN" 210 -biotype 767 HN "C-Terminal ORN" 180 -biotype 768 OXT "C-Terminal ORN" 211 -biotype 769 HA "C-Terminal ORN" 82 -biotype 770 N "C-Terminal AIB" 177 -biotype 771 CA "C-Terminal AIB" 224 -biotype 772 C "C-Terminal AIB" 210 -biotype 773 HN "C-Terminal AIB" 180 -biotype 774 OXT "C-Terminal AIB" 211