* -------------------------------------------------------------------------- * * CGenFF: Parameters for the Charmm General Force Field v. 4.6 * * for Small Molecule Drug Design * * -------------------------------------------------------------------------- * * 2017/8: If protein, nucleic acid and carbohydrate topology and parameter files * are NOT read prior to the CGenFF files "WARNING: ATOMS IN NBFIX ' errors will * be encountered. These can be passed by setting BOMLEV ( -2) prior to reading * this file. In addition, when generating aromatic halogens (Cl, Br, I) with * pre c41b/c42a versions of CHARMM "MISSING PARAMETER" errors will be * encountered that also require setting BOMLEV ( -2). * ! -------------------------------------------------------------------------- ! ! References: - K. Vanommeslaeghe, E. Hatcher, C. Acharya, S. Kundu, S. Zhong, ! ! J. Shim, E. Darian, O. Guvench, P. Lopes, I. Vorobyov and ! ! A. D. Mackerell Jr., J. Comput. Chem. 2010, 31, 671-690. ! ! - W. Yu, X. He, K. Vanommeslaeghe, A. D. MacKerell Jr., ! ! J. Comput. Chem. 2012, 33, 2451-2468. ! ! -------------------------------------------------------------------------- ! ! IMPORTANT: This version contain new lone-pair definitions on aromatic ! ! halogens. NBFiX terms are introduced between the halogens and the carbonyl ! ! oxygen in amides. ! ! The following topology & parameter files should be read in the input files ! ! before reading top_all36_cgenff.rtf/par_all36_cgenff.prm for correctly ! ! implementing the NBFIX terms. ! ! 1) top_all36_prot.rtf/par_all36_prot.rtf ! ! 2) top_all36_na.rtf/par_all36_na.rtf ! ! 3) top_all36_carb.rtf/par_all36_carb.rtf ! ! ! ! -------------------------------------------------------------------------- ! ! Notes: - CGenFF is an ongoing project that is updated regularly. Please ! ! check http://mackerell.umaryland.edu/~kenno/cgenff/download.html ! ! and/or http://mackerell.umaryland.edu/ for updates! ! ! - As more functional groups will be introduced, small changes in ! ! existing parameters and/or charges may occur. ! ! - Comments in this file may be misleading. ! ! ! 2019/4 - Changes in version 4.3 associated with synchronization of CGenFF ! ! release parameter file and training file used for CGenFF program ! ! See toppar_all.history with the CHARMM toppar release for more ! ! details. Parameters in this file need to be reordered per the ! ! CGenFF training protocol prior to training. ! ! -------------------------------------------------------------------------- ! ! Contributors: abar = Arghya Barman ! ! adm = Alexander D. MacKerell Jr. ! ! alr = Ashley L. Ringer ! ! cacha = Chayan Acharya ! ! ctsai = Cheng-Chieh Tsai ! ! ed = Eva Darian ! ! ejd = Elizabeth J. Denning ! ! erh = Elizabeth R. Hatcher Frush ! ! fylin = Fang-Yu Lin ! ! gmu = Goutam MUkherjee ! ! isg = Ignacio Soteras Gutiérrez ! ! jal = Justin A. Lemkul ! ! jhs = JiHyun Shim ! ! jing = Jing Huang ! ! kevo = Kenno VanOmmeslaeghe ! ! kundu = Sibsankar Kundu ! ! lf = Lei Fang ! ! lsk = Lakkaraju Sirish Kaushik ! ! mcs = Meagan C. Small ! ! mnoon = Muhammad Noon ! ! my = Mingjun Yang ! ! oashi = Taiji Oashi ! ! og = Olgun Guvench ! ! ozge = Ozge Yoluk ! pchat = Payal Chatterjee ! peml = Pedro Lopes ! ! pram = E. Prabhu Raman ! ! rima = Madhurima Jana ! ! rting = Ting Ran ! ! sc = Sherry (Hua) Chen ! ! sna = Shanthi Nagarajan ! ! sz = Shijun Zhong ! ! viv = Igor Vorobyov ! ! xhe = Xibing He ! ! xxwy = Wenbo Yu ! ! yapol = Iakov Polyak ! ! yin = Daxu Yin ! ! yxu = You Xu ! ! -------------------------------------------------------------------------- ! ! All comments to ADM jr. via the CHARMM web site: www.charmm.org ! ! parameter set discussion forum ! ! -------------------------------------------------------------------------- ! ! ORDER OF PREFERENCE FOR SORTING PARAMETERS: ! ! + C < N < O < P < S < HALOGENS (LOW TO HIGH Z) < MISC. (BY Z) < H ! ! + ATOMS TYPES WITHIN THE SAME ELEMENT ARE SORTED ALPHABETICALLY ! ! -------------------------------------------------------------------------- ! ! RULES FOR SORTING THE COLUMS ON EACH LINE: ! ! + IN BONDS, THE LOWEST PRIORITY ATOM ALWAYS COMES FIRST ! ! + FOR ANGLES, IF COLUMN 3 HAS A LOWER PRIORITY THAN COLUMN 1, ! ! COLUMNS 1 & 3 ARE SWAPPED ! ! + FOR DIHEDRALS, IF COLUMN 3 HAS LOWER PRIORITY THAN COLUMN 2, THE ! ! ORDER FOR THE ENTIRE DIHEDRAL IS REVERSED ! ! + FOR DIHEDRALS, IF COLUMNS 2 & 3 HAVE THE SAME PRIORITY, COLUMS ! ! 1 & 4 ARE CONSIDERED INSTEAD. IF 4 HAS LOWER PRIORITY THAN 1, THE ! ! ORDER FOR THE ENTIRE DIHEDRAL IS REVERSED ! ! + FOR IMPROPERS, NO SORTING IS PERFORMED *AFTER* PARAMETRIZATION, ! ! BUT THE FOLLOWING RULES APPLY *DURING* PARAMETRIZATION: ! ! - COLUMN 1 IS ALWAYS THE CENTRAL ATOM ! ! - IF 2 OF THE SUBSTITUENTS HAVE IDENTICAL TYPES, THESE SHOULD ! ! BE IN COLUMNS 2 & 3 (BUT THEY CANNOT BE MOVED AROUND ! ! WITHOUT RE-OPTIMIZING THE PARAMETER) ! ! - IF THE SUBSTITUENTS ARE ALL DIFFERENT, COLUMNS 2, 3 & 4 ! ! SHOULD BE SORTED BY INCREASING PRIORITY. COLUMNS 2 AND 3 ! ! CAN BE SWAPPED WITHOUT CHANGING THE PARAMETER BUT OTHER ! ! PERMUTATIONS MANDATE RE-OPTIMIZATION ! ! -------------------------------------------------------------------------- ! ! PRIORITY OF COLUMNS FOR THE PURPOSE OF SORTING THE LINES IN EACH SECTION: ! ! BONDS -- 1,2 ! ! ANGLES -- 2,1,3 ! ! DIHEDRALS -- 2,3,1,4 ! ! IMPROPERS -- 1,4,2,3 ! ! WHERE 1,2,3,4 INDICATE COLUMN NO, EG. DIHEDRALS ARE FIRST SORTED BY COLUMN ! ! 2, THEN (IF COLUMN 2 IS THE SAME) BY COLUMN 3, THEN BY COLUMN 1 AND THEN 4 ! ! -------------------------------------------------------------------------- ! ATOMS !hydrogens MASS -1 HGA1 1.00800 ! alphatic proton, CH MASS -1 HGA2 1.00800 ! alphatic proton, CH2 MASS -1 HGA3 1.00800 ! alphatic proton, CH3 MASS -1 HGA4 1.00800 ! alkene proton; RHC= MASS -1 HGA5 1.00800 ! alkene proton; H2C=CR MASS -1 HGA6 1.00800 ! aliphatic H on fluorinated C, monofluoro MASS -1 HGA7 1.00800 ! aliphatic H on fluorinated C, difluoro MASS -1 HGAAM0 1.00800 ! aliphatic H, NEUTRAL trimethylamine (#) MASS -1 HGAAM1 1.00800 ! aliphatic H, NEUTRAL dimethylamine (#) MASS -1 HGAAM2 1.00800 ! aliphatic H, NEUTRAL methylamine (#) !(#) EXTREME care is required when doing atom typing on compounds that look like this. Use ONLY !on NEUTRAL METHYLAMINE groups, NOT Schiff Bases, but DO use on 2 out of 3 guanidine nitrogens MASS -1 HGP1 1.00800 ! polar H MASS -1 HGP2 1.00800 ! polar H, +ve charge MASS -1 HGP3 1.00800 ! polar H, thiol MASS -1 HGP4 1.00800 ! polar H, neutral conjugated -NH2 group (NA bases) MASS -1 HGP5 1.00800 ! polar H on quarternary ammonium salt (choline) MASS -1 HGPAM1 1.00800 ! polar H, NEUTRAL dimethylamine (#), terminal alkyne H MASS -1 HGPAM2 1.00800 ! polar H, NEUTRAL methylamine (#) MASS -1 HGPAM3 1.00800 ! polar H, NEUTRAL ammonia (#) !(#) EXTREME care is required when doing atom typing on compounds that look like this. Use ONLY !on NEUTRAL METHYLAMINE groups, NOT Schiff Bases, but DO use on 2 out of 3 guanidine nitrogens MASS -1 HGR51 1.00800 ! nonpolar H, neutral 5-mem planar ring C, LJ based on benzene MASS -1 HGR52 1.00800 ! Aldehyde H, formamide H (RCOH); nonpolar H, neutral 5-mem planar ring C adjacent to heteroatom or + charge MASS -1 HGR53 1.00800 ! nonpolar H, +ve charge HIS he1(+1) MASS -1 HGR61 1.00800 ! aromatic H MASS -1 HGR62 1.00800 ! nonpolar H, neutral 6-mem planar ring C adjacent to heteroatom MASS -1 HGR63 1.00800 ! nonpolar H, NAD+ nicotineamide all ring CH hydrogens MASS -1 HGR71 1.00800 ! nonpolar H, neutral 7-mem arom ring, AZUL, azulene, kevo !carbons MASS -1 CG1T1 12.01100 ! internal alkyne R-C#C MASS -1 CG1T2 12.01100 ! terminal alkyne H-C#C MASS -1 CG1N1 12.01100 ! C for cyano group MASS -1 CG2D1 12.01100 ! alkene; RHC= ; imine C MASS -1 CG2D2 12.01100 ! alkene; H2C= MASS -1 CG2D1O 12.01100 ! double bond C adjacent to heteroatom. In conjugated systems, the atom to which it is double bonded must be CG2DC1. MASS -1 CG2D2O 12.01100 ! double bond C adjacent to heteroatom. In conjugated systems, the atom to which it is double bonded must be CG2DC2. MASS -1 CG2DC1 12.01100 ! conjugated alkenes, R2C=CR2 MASS -1 CG2DC2 12.01100 ! conjugated alkenes, R2C=CR2 MASS -1 CG2DC3 12.01100 ! conjugated alkenes, H2C= MASS -1 CG2N1 12.01100 ! conjugated C in guanidine/guanidinium MASS -1 CG2N2 12.01100 ! conjugated C in amidinium cation MASS -1 CG2O1 12.01100 ! carbonyl C: amides MASS -1 CG2O2 12.01100 ! carbonyl C: esters, [neutral] carboxylic acids MASS -1 CG2O3 12.01100 ! carbonyl C: [negative] carboxylates MASS -1 CG2O4 12.01100 ! carbonyl C: aldehydes MASS -1 CG2O5 12.01100 ! carbonyl C: ketones MASS -1 CG2O6 12.01100 ! carbonyl C: urea, carbonate MASS -1 CG2O7 12.01100 ! CO2 carbon MASS -1 CG2R51 12.01100 ! 5-mem ring, his CG, CD2(0), trp MASS -1 CG2R52 12.01100 ! 5-mem ring, double bound to N, PYRZ, pyrazole MASS -1 CG2R53 12.01100 ! 5-mem ring, double bound to N and adjacent to another heteroatom, purine C8, his CE1 (0,+1), 2PDO, kevo MASS -1 CG2R57 12.01100 ! 5-mem ring, bipyrroles MASS -1 CG25C1 12.01100 ! same as CG2DC1 but in 5-membered ring with exocyclic double bond MASS -1 CG25C2 12.01100 ! same as CG2DC2 but in 5-membered ring with exocyclic double bond MASS -1 CG251O 12.01100 ! same as CG2D1O but in 5-membered ring with exocyclic double bond MASS -1 CG252O 12.01100 ! same as CG2D2O but in 5-membered ring with exocyclic double bond MASS -1 CG2R61 12.01100 ! 6-mem aromatic C MASS -1 CG2R62 12.01100 ! 6-mem aromatic C for protonated pyridine (NIC) and rings containing carbonyls (see CG2R63) (NA) MASS -1 CG2R63 12.01100 ! 6-mem aromatic amide carbon (NA) (and other 6-mem aromatic carbonyls?) MASS -1 CG2R64 12.01100 ! 6-mem aromatic amidine and guanidine carbon (between 2 or 3 Ns and double-bound to one of them), NA, PYRM MASS -1 CG2R66 12.01100 ! 6-mem aromatic carbon bound to F MASS -1 CG2R67 12.01100 ! 6-mem aromatic carbon of biphenyl MASS -1 CG2RC0 12.01100 ! 6/5-mem ring bridging C, guanine C4,C5, trp MASS -1 CG2R71 12.01100 ! 7-mem ring arom C, AZUL, azulene, kevo MASS -1 CG2RC7 12.01100 ! sp2 ring connection with single bond(!), AZUL, azulene, kevo MASS -1 CG301 12.01100 ! aliphatic C, no hydrogens, neopentane MASS -1 CG302 12.01100 ! aliphatic C, no hydrogens, trifluoromethyl MASS -1 CG311 12.01100 ! aliphatic C with 1 H, CH MASS -1 CG312 12.01100 ! aliphatic C with 1 H, difluoromethyl MASS -1 CG314 12.01100 ! aliphatic C with 1 H, adjacent to positive N (PROT NTER) (+) MASS -1 CG321 12.01100 ! aliphatic C for CH2 MASS -1 CG322 12.01100 ! aliphatic C for CH2, monofluoromethyl MASS -1 CG323 12.01100 ! aliphatic C for CH2, thiolate carbon MASS -1 CG324 12.01100 ! aliphatic C for CH2, adjacent to positive N (piperidine) (+) MASS -1 CG331 12.01100 ! aliphatic C for methyl group (-CH3) MASS -1 CG334 12.01100 ! aliphatic C for methyl group (-CH3), adjacent to positive N (PROT NTER) (+) MASS -1 CG3AM0 12.01100 ! aliphatic C for CH3, NEUTRAL trimethylamine methyl carbon (#) MASS -1 CG3AM1 12.01100 ! aliphatic C for CH3, NEUTRAL dimethylamine methyl carbon (#) MASS -1 CG3AM2 12.01100 ! aliphatic C for CH3, NEUTRAL methylamine methyl carbon (#) !(#) EXTREME care is required when doing atom typing on compounds that look like this. Use ONLY !on NEUTRAL METHYLAMINE groups, NOT ETHYL, NOT Schiff Bases, but DO use on 2 out of 3 guanidine nitrogens MASS -1 CG3C31 12.01100 ! cyclopropyl carbon MASS -1 CG3C41 12.01100 ! cyclobutyl carbon MASS -1 CG3C50 12.01100 ! 5-mem ring aliphatic quaternary C (cholesterol, bile acids) MASS -1 CG3C51 12.01100 ! 5-mem ring aliphatic CH (proline CA, furanoses) MASS -1 CG3C52 12.01100 ! 5-mem ring aliphatic CH2 (proline CB/CG/CD, THF, deoxyribose) MASS -1 CG3C53 12.01100 ! 5-mem ring aliphatic CH adjacent to positive N (proline.H+ CA) (+) MASS -1 CG3C54 12.01100 ! 5-mem ring aliphatic CH2 adjacent to positive N (proline.H+ CD) (+) MASS -1 CG3RC1 12.01100 ! bridgehead in bicyclic systems containing at least one 5-membered or smaller ring !(+) Includes protonated Shiff base (NG3D5, NG2R52 in 2HPP) but NOT amidinium (NG2R52 in IMIM), guanidinium !nitrogens MASS -1 NG1T1 14.00700 ! N for cyano group !MASS -1 NG1D1 14.00700 ! terminal N in azides, lsk MASS -1 NG2D1 14.00700 ! N for neutral imine/Schiff's base (C=N-R, acyclic amidine, gunaidine) MASS -1 NG2S0 14.00700 ! N,N-disubstituted amide, proline N (CO=NRR') MASS -1 NG2S1 14.00700 ! peptide nitrogen (CO=NHR) MASS -1 NG2S2 14.00700 ! terminal amide nitrogen (CO=NH2) MASS -1 NG2S3 14.00700 ! external amine ring nitrogen (planar/aniline), phosphoramidate !MASS -1 NG2S4 14.00700 ! neutral hydroxamic acid MASS -1 NG2O1 14.00700 ! NITB, nitrobenzene MASS -1 NG2P1 14.00700 ! N for protonated imine/Schiff's base (C=N(+)H-R, acyclic amidinium, guanidinium) MASS -1 NG2R43 14.00700 ! amide in 4-memebered ring (planar), AZDO, lsk MASS -1 NG2R50 14.00700 ! double bound neutral 5-mem planar ring, purine N7 MASS -1 NG2R51 14.00700 ! single bound neutral 5-mem planar (all atom types sp2) ring, his, trp pyrrole (fused) MASS -1 NG2R52 14.00700 ! protonated schiff base, amidinium, guanidinium in 5-membered ring, HIS, 2HPP, kevo MASS -1 NG2R53 14.00700 ! amide in 5-memebered NON-SP2 ring (slightly pyramidized), 2PDO, kevo MASS -1 NG2R57 14.00700 ! 5-mem ring, bipyrroles MASS -1 NG2R60 14.00700 ! double bound neutral 6-mem planar ring, pyr1, pyzn MASS -1 NG2R61 14.00700 ! single bound neutral 6-mem planar ring imino nitrogen; glycosyl linkage MASS -1 NG2R62 14.00700 ! double bound 6-mem planar ring with heteroatoms in o or m, pyrd, pyrm MASS -1 NG2R67 14.00700 ! 6-mem planar ring substituted with 6-mem planar ring (N-phenyl pyridinones etc.) MASS -1 NG2RC0 14.00700 ! 6/5-mem ring bridging N, indolizine, INDZ, kevo MASS -1 NG301 14.00700 ! neutral trimethylamine nitrogen MASS -1 NG311 14.00700 ! neutral dimethylamine nitrogen MASS -1 NG321 14.00700 ! neutral methylamine nitrogen MASS -1 NG331 14.00700 ! neutral ammonia nitrogen MASS -1 NG3C51 14.00700 ! secondary sp3 amine in 5-membered ring MASS -1 NG3N1 14.00700 ! N in hydrazine, HDZN MASS -1 NG3P0 14.00700 ! quarternary N+, choline MASS -1 NG3P1 14.00700 ! tertiary NH+ (PIP) MASS -1 NG3P2 14.00700 ! secondary NH2+ (proline) MASS -1 NG3P3 14.00700 ! primary NH3+, phosphatidylethanolamine !oxygens MASS -1 OG2D1 15.99940 ! carbonyl O: amides, esters, [neutral] carboxylic acids, aldehydes, uera MASS -1 OG2D2 15.99940 ! carbonyl O: negative groups: carboxylates, carbonate MASS -1 OG2D3 15.99940 ! carbonyl O: ketones MASS -1 OG2D4 15.99940 ! 6-mem aromatic carbonyl oxygen (nucleic bases) MASS -1 OG2D5 15.99940 ! CO2 oxygen MASS -1 OG2N1 15.99940 ! NITB, nitrobenzene MASS -1 OG2P1 15.99940 ! =O in phosphate or sulfate MASS -1 OG2R50 15.99940 ! FURA, furan MASS -1 OG3R60 15.99940 ! O in 6-mem cyclic enol ether (PY01, PY02) or ester MASS -1 OG301 15.99940 ! ether -O- !SHOULD WE HAVE A SEPARATE ENOL ETHER??? IF YES, SHOULD WE MERGE IT WITH OG3R60??? MASS -1 OG302 15.99940 ! ester -O- MASS -1 OG303 15.99940 ! phosphate/sulfate ester oxygen MASS -1 OG304 15.99940 ! linkage oxygen in pyrophosphate/pyrosulphate MASS -1 OG311 15.99940 ! hydroxyl oxygen MASS -1 OG312 15.99940 ! ionized alcohol oxygen MASS -1 OG3C31 15.99940 ! epoxide oxygen, 1EOX, 1BOX, sc MASS -1 OG3C51 15.99940 ! 5-mem furanose ring oxygen (ether) MASS -1 OG3C61 15.99940 ! DIOX, dioxane, ether in 6-membered ring !SHOULD WE MERGE THIS WITH OG3R60??? !sulphurs MASS -1 SG2D1 32.06000 ! thiocarbonyl S MASS -1 SG2R50 32.06000 ! THIP, thiophene MASS -1 SG311 32.06000 ! sulphur, SH, -S- MASS -1 SG301 32.06000 ! sulfur C-S-S-C type MASS -1 SG302 32.06000 ! thiolate sulfur (-1) MASS -1 SG3O1 32.06000 ! sulfate -1 sulfur MASS -1 SG3O2 32.06000 ! neutral sulfone/sulfonamide sulfur MASS -1 SG3O3 32.06000 ! neutral sulfoxide sulfur !halogens MASS -1 CLGA1 35.45300 ! CLET, DCLE, chloroethane, 1,1-dichloroethane MASS -1 CLGA3 35.45300 ! TCLE, 1,1,1-trichloroethane MASS -1 CLGR1 35.45300 ! CHLB, chlorobenzene MASS -1 BRGA1 79.90400 ! BRET, bromoethane MASS -1 BRGA2 79.90400 ! DBRE, 1,1-dibromoethane MASS -1 BRGA3 79.90400 ! TBRE, 1,1,1-dibromoethane MASS -1 BRGR1 79.90400 ! BROB, bromobenzene MASS -1 IGR1 126.90447 ! IODB, iodobenzene MASS -1 FGA1 18.99800 ! aliphatic fluorine, monofluoro MASS -1 FGA2 18.99800 ! aliphatic fluorine, difluoro MASS -1 FGA3 18.99800 ! aliphatic fluorine, trifluoro MASS -1 FGP1 18.99800 ! anionic F, for ALF4 AlF4- MASS -1 FGR1 18.99800 ! aromatic flourine !miscellaneous MASS -1 PG0 30.97380 ! neutral phosphate MASS -1 PG1 30.97380 ! phosphate -1 MASS -1 PG2 30.97380 ! phosphate -2 MASS -1 ALG1 26.98154 ! Aluminum, for ALF4, AlF4- !MASS -1 HGTIP3 1.00800 ! polar H, TIPS3P WATER HYDROGEN !MASS -1 OGTIP3 15.99940 ! TIPS3P WATER OXYGEN !MASS -1 DUM 0.000 ! dummy atom !MASS -1 HE 4.00260 ! helium !MASS -1 NE 20.17970 ! neon !MASS -1 DUMM 0.001 ! Dummy with mass MASS -1 LPH 0.000 ! Lone pair for halogens MASS -1 SG2P1 32.06000 ! mono-thio S-P bond; lsk MASS -1 OG2S1 15.99940 ! mono-thio S-P bond modulated oxygen; lsk MASS -1 SG2P2 32.06000 ! di-thio S-P bond; lsk MASS -1 SEGD1 78.96000 ! selenocarbonyl Se MASS -1 BG201 10.81100 ! Boronic acid B BONDS CG1N1 CG2R51 375.00 1.4220 ! DCG, yxu, RNA CG1N1 CG2R61 345.00 1.4350 ! 3CYP, 3-Cyanopyridine (PYRIDINE pyr-CN) (MP2 by kevo) CG1N1 CG321 400.00 1.4700 ! CYU, from CG1N1 CG331, yxu, RNA CG1N1 CG331 400.00 1.4700 ! ACN, acetonitrile, kevo CG1N1 NG1T1 1053.00 1.1800 ! ACN, acetonitrile; 3CYP, 3-Cyanopyridine (PYRIDINE pyr-CN) (MP2 by kevo) CG1N1 SG311 328.79 1.7011 ! XCN, by ac_aa CG1T1 CG1T1 960.00 1.2200 ! 2BTY, 2-butyne, kevo CG1T1 CG1T2 980.00 1.2200 ! PRPY, propyne, kevo CG1T1 CG2D1 345.00 1.4350 ! BEYN pchat CG1T1 CG321 410.00 1.4650 ! BUTY, PNTY, HXYN, HPTY, OCTY pchat CG1T1 CG331 410.00 1.4650 ! 2BTY, 2-butyne, kevo CG1T2 HGPAM1 426.00 1.0700 ! PRPY, propyne, xxwy & kevo CG251O CG25C1 440.00 1.3400 ! OIRD, oxindol-3-ylidene rhodanine; from PY02, 2h-pyran (re-optimize); kevo CG251O CG2DC1 597.35 1.3402 ! NRQ DYG, by ac_aa CG251O CG2DC3 570.00 1.3400 ! MRDN, methylidene rhodanine, kevo & xxwy CG251O CG2R53 255.00 1.4800 ! MRDN, methylidene rhodanine, kevo & xxwy CG251O NG2R50 344.76 1.4113 ! NRQ DYG MDO, by ac_aa CG251O NG2R53 200.00 1.4100 ! MHYO, 5-methylenehydantoin, xxwy CG251O SG311 200.00 1.7700 ! MRDN, methylidene rhodanine, kevo & xxwy CG252O CG25C2 440.00 1.3400 ! OIRD, oxindol-3-ylidene rhodanine; from PY02, 2h-pyran (re-optimize); kevo CG252O CG2DC2 597.35 1.3402 ! NRQ DYG, by ac_aa CG252O CG2DC3 570.00 1.3400 ! MRDN, methylidene rhodanine, kevo & xxwy CG252O CG2R53 255.00 1.4800 ! MRDN, methylidene rhodanine, kevo & xxwy CG252O NG2R50 344.76 1.4113 ! NRQ DYG MDO, by ac_aa CG252O NG2R53 200.00 1.4100 ! MHYO, 5-methylenehydantoin, xxwy CG252O SG311 200.00 1.7700 ! MRDN, methylidene rhodanine, kevo & xxwy CG25C1 CG2DC3 500.00 1.3420 ! MEOI, methyleneoxindole; from RETINOL 13DB, 1,3-Butadiene (re-optimize); kevo CG25C1 CG2R53 247.00 1.4900 ! MEOI, methyleneoxindole, kevo & xxwy CG25C1 CG2RC0 290.00 1.4800 ! MEOI, methyleneoxindole, kevo & xxwy CG25C2 CG2DC3 500.00 1.3420 ! MEOI, methyleneoxindole; from RETINOL 13DB, 1,3-Butadiene (re-optimize); kevo CG25C2 CG2R53 247.00 1.4900 ! MEOI, methyleneoxindole, kevo & xxwy CG25C2 CG2RC0 290.00 1.4800 ! MEOI, methyleneoxindole, kevo & xxwy CG2D1 CG2D1 440.00 1.3400 ! LIPID butene, yin,adm jr., 12/95 CG2D1 CG2D1O 440.00 1.3180 ! PY01, 4h-pyran CG2D1 CG2D2 500.00 1.3420 ! LIPID propene, yin,adm jr., 12/95 CG2D1 CG2D2O 440.00 1.3180 ! PY01, 4h-pyran CG2D1 CG301 240.00 1.5020 ! CHOLEST cholesterol CG2D1 CG311 365.00 1.5020 ! from CG2D1 CG321, PENALTY= 4 ACZ CG2D1 CG314 365.00 1.5020 ! from CG2D1 CG321, PENALTY= 5 ACZ CG2D1 CG321 365.00 1.5020 ! LIPID butene; from propene, yin,adm jr., 12/95 CG2D1 CG324 370.00 1.4950 ! IAU, yxu, RNA CG2D1 CG331 383.00 1.5040 ! LIPID butene, yin,adm jr., 12/95 CG2D1 NG2D1 500.00 1.2760 ! RETINOL SCH1, Schiff's base, deprotonated CG2D1 NG2P1 470.00 1.2830 ! RETINOL SCH2, Schiff's base, protonated CG2D1 HGA4 360.50 1.1000 ! LIPID propene, yin,adm jr., 12/95 CG2D1 HGR52 360.50 1.1000 ! RETINOL SCH2, Schiff's base, protonated CG2D1O CG2D2 600.00 1.3400 ! MOET, Methoxyethene, xxwy CG2D1O CG2DC1 440.00 1.3400 ! PY02, 2h-pyran CG2D1O CG2O1 286.02 1.4925 ! DYAP, by ac_aa CG2D1O CG2O5 235.20 1.4618 ! TPQ, by ac_aa CG2D1O CG331 344.00 1.5092 ! FZN, by ac_aa CG2D1O NG2D1 500.00 1.3000 ! ABSB, amide base, sr CG2D1O NG2S1 365.24 1.3770 ! DYAP, by ac_aa CG2D1O NG301 420.00 1.3550 ! NADH, NDPH; Kenno: reverted to nadh/ppi, jjp1/adm jr. 7/95 CG2D1O NG311 420.00 1.3550 ! NICH; Kenno: reverted to nadh/ppi, jjp1/adm jr. 7/95 CG2D1O NG321 420.00 1.4000 ! AMET, ethenamine; mp2-geom, checked molvib; pram CG2D1O OG301 385.00 1.3600 ! MOET, Methoxyethene, xxwy CG2D1O OG311 385.00 1.3600 ! from CG2D2O OG301, PENALTY= 5 TPQP CG2D1O OG312 653.12 1.2590 ! TPQ, by ac_aa CG2D1O OG3R60 500.00 1.3470 ! PY01, 4h-pyran CG2D1O SG311 190.48 1.7704 ! FZN, by ac_aa CG2D1O HGA4 360.50 1.1000 ! PY01, 4h-pyran CG2D2 CG2D2 510.00 1.3300 ! LIPID ethene yin,adm jr., 12/95 CG2D2 CG2D2O 600.00 1.3400 ! MOET, Methoxyethene, xxwy CG2D2 HGA5 365.00 1.1000 ! LIPID propene; from ethene, yin,adm jr., 12/95 CG2D2O CG2DC2 440.00 1.3400 ! PY02, 2h-pyran CG2D2O CG2O1 286.02 1.4925 ! DYAP, by ac_aa CG2D2O CG2O5 235.20 1.4618 ! TPQ, by ac_aa CG2D2O CG331 344.00 1.5092 ! FZN, by ac_aa CG2D2O NG2D1 500.00 1.3000 ! ABSB, amide base, sr CG2D2O NG2S1 365.24 1.3770 ! DYAP, by ac_aa CG2D2O NG301 420.00 1.3550 ! NADH, NDPH; Kenno: reverted to nadh/ppi, jjp1/adm jr. 7/95 CG2D2O NG311 420.00 1.3550 ! NICH; Kenno: reverted to nadh/ppi, jjp1/adm jr. 7/95 CG2D2O NG321 420.00 1.4000 ! AMET, ethenamine; mp2-geom, checked molvib; pram CG2D2O OG301 385.00 1.3600 ! MOET, Methoxyethene, xxwy CG2D2O OG311 385.00 1.3600 ! from CG2D2O OG301, PENALTY= 5 TPQP CG2D2O OG312 653.12 1.2590 ! TPQ, by ac_aa CG2D2O OG3R60 500.00 1.3470 ! PY01, 4h-pyran CG2D2O SG311 190.48 1.7704 ! FZN, by ac_aa CG2D2O HGA4 360.50 1.1000 ! PY01, 4h-pyran CG2DC1 CG2DC1 440.00 1.3400 ! RETINOL BTE2, 2-butene CG2DC1 CG2DC2 300.00 1.4500 ! RETINOL 13DB, Butadiene @@@@@ Kenno: 1.47 --> 1.45 @@@@@ CG2DC1 CG2DC3 500.00 1.3420 ! RETINOL 13DB, Butadiene CG2DC1 CG2O1 440.00 1.4890 ! RETINOL CROT CG2DC1 CG2O2 300.00 1.4800 ! from CG2DC2 CG2O5, PENALTY= 10 DYA CG2DC1 CG2O3 440.00 1.4890 ! RETINOL PRAC CG2DC1 CG2O4 300.00 1.4798 ! RETINOL RTAL unmodified CG2DC1 CG2O5 300.00 1.4800 ! BEON, butenone, kevo CG2DC1 CG2R51 345.24 1.4254 ! TRQ, by ac_aa CG2DC1 CG2R53 351.20 1.4197 ! NRQ, by ac_aa CG2DC1 CG2R61 365.00 1.4500 ! compromise between HDZ1B and STYR by kevo CG2DC1 CG301 365.00 1.5020 ! RETINOL MECH CG2DC1 CG321 365.00 1.5020 ! RETINOL MECH CG2DC1 CG331 383.00 1.5040 ! RETINOL 13DP, 1,3-pentadiene CG2DC1 NG2D1 500.00 1.2760 ! RETINOL SCH1, Schiff's base, deprotonated CG2DC1 NG2P1 470.00 1.2830 ! RETINOL SCH2, Schiff's base, protonated CG2DC1 HGA4 360.50 1.1000 ! RETINOL BTE2, 2-butene CG2DC1 HGR52 360.50 1.1000 ! RETINOL SCH2, Schiff's base, protonated CG2DC2 CG2DC2 440.00 1.3400 ! RETINOL BTE2, 2-butene CG2DC2 CG2DC3 500.00 1.3420 ! RETINOL 13DB, Butadiene CG2DC2 CG2O1 440.00 1.4890 ! RETINOL CROT CG2DC2 CG2O2 300.00 1.4800 ! from CG2DC2 CG2O5, PENALTY= 10 DYA CG2DC2 CG2O3 440.00 1.4890 ! RETINOL PRAC CG2DC2 CG2O4 300.00 1.4798 ! RETINOL RTAL unmodified CG2DC2 CG2O5 300.00 1.4800 ! BEON, butenone, kevo CG2DC2 CG2R51 345.24 1.4254 ! TRQ, by ac_aa CG2DC2 CG2R53 351.20 1.4197 ! NRQ, by ac_aa CG2DC2 CG2R61 365.00 1.4500 ! compromise between HDZ1B and STYR by kevo CG2DC2 CG301 365.00 1.5020 ! RETINOL MECH CG2DC2 CG321 365.00 1.5020 ! RETINOL MECH CG2DC2 CG331 383.00 1.5040 ! RETINOL 13DP, 1,3-pentadiene CG2DC2 NG2D1 500.00 1.2760 ! RETINOL SCH1, Schiff's base, deprotonated CG2DC2 NG2P1 470.00 1.2830 ! RETINOL SCH2, Schiff's base, protonated CG2DC2 HGA4 360.50 1.1000 ! RETINOL BTE2, 2-butene CG2DC2 HGR52 360.50 1.1000 ! RETINOL SCH2, Schiff's base, protonated CG2DC3 HGA5 365.00 1.1000 ! RETINOL BTE2, 2-butene CG2N1 NG2D1 500.00 1.3100 ! MGU1, methylguanidine CG2N1 NG2P1 463.00 1.3650 ! PROT 403.0->463.0, 1.305->1.365 guanidinium (KK) CG2N1 NG311 500.00 1.4400 ! MGU2, methylguanidine2 CG2N1 NG321 450.00 1.4400 ! MGU1, methylguanidine CG2N2 CG2R51 325.00 1.4200 ! RCG, yxu, RNA CG2N2 CG2R61 300.00 1.4400 ! BAMI, benzamidinium, mp2 geom & molvib, pram CG2N2 CG331 280.00 1.5000 ! AMDN, amidinium, sz (verified by pram) CG2N2 NG2D1 621.00 1.2900 ! MT2A, DH3T, fylin CG2N2 NG2P1 475.00 1.3200 ! AMDN, amidinium; BAMI, benzamidinium; mp2 geom & molvib; pram CG2N2 NG321 365.00 1.4200 ! MT2A, DH3T, fylin CG2N2 SG311 187.00 1.7900 ! MT2R(+), HH3R, MT2A, DH3T, fylin CG2O1 CG2R51 280.00 1.4750 ! INCA model for D3R, xxwy CG2O1 CG2R61 300.00 1.4750 ! 3NAP, nicotamide. kevo: 1.45 -> 1.475 CG2O1 CG2R62 302.00 1.4800 ! NA nad/ppi, jjp1/adm jr. 7/95 CG2O1 CG311 250.00 1.4900 ! PROT Ala Dipeptide (5/91) CG2O1 CG314 250.00 1.4900 ! PROT Ala Dipeptide (5/91) CG2O1 CG321 250.00 1.4900 ! PROT Ala Dipeptide (5/91) CG2O1 CG324 250.00 1.4900 ! PROT Ala Dipeptide (5/91) CG2O1 CG331 250.00 1.4900 ! PROT Ala Dipeptide (5/91) CG2O1 CG3C50 250.00 1.4900 ! from CG2O1 CG3C51, PENALTY= 6 PXU CG2O1 CG3C51 250.00 1.4900 ! PROT 6-31g* AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2O1 CG3C53 250.00 1.4900 ! PROT 6-31g* AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2O1 NG2D1 339.63 1.4304 ! NRQ, by ac_aa CG2O1 NG2S0 430.00 1.3500 ! DMA, Dimethylacetamide, xxwy CG2O1 NG2S1 370.00 1.3450 ! PROT Alanine Dipeptide ab initio calc's (LK) CG2O1 NG2S2 430.00 1.3600 ! PROT from NG2S2 CT3, neutral glycine, adm jr. CG2O1 OG2D1 620.00 1.2300 ! PROT Peptide geometry, condensed phase (LK) CG2O1 SG2D1 300.00 1.6300 ! from CG2O6 SG2D1, PENALTY= 5 GL3 CG2O1 HGR52 317.13 1.1000 ! FORM, formamide reverted to value from par_all22_prot.inp and par_cgenff_1d.inp CG2O2 CG2R61 254.00 1.4800 ! ZOIC, benzoic acid, MBOA, methylbenzoate, jal CG2O2 CG311 200.00 1.5220 ! PROT adm jr. 5/02/91, acetic acid pure solvent CG2O2 CG321 200.00 1.5220 ! PROT adm jr. 5/02/91, acetic acid pure solvent CG2O2 CG331 200.00 1.5220 ! PROT adm jr. 5/02/91, acetic acid pure solvent CG2O2 OG2D1 750.00 1.2200 ! PROT adm jr. 5/02/91, acetic acid pure solvent; LIPID methyl acetate CG2O2 OG302 150.00 1.3340 ! LIPID methyl acetate CG2O2 OG303 501.28 1.3162 ! PHD, by ac_aa CG2O2 OG311 230.00 1.4000 ! PROT adm jr. 5/02/91, acetic acid pure solvent CG2O2 SG311 170.85 1.7747 ! MCS JJJ CYG, by ac_ac CG2O2 HGR52 348.00 1.0960 ! FORH, formic acid, xxwy CG2O3 CG2O5 250.00 1.5200 ! COMPDS peml unmodified CG2O3 CG2R61 200.00 1.5000 ! 3CPY, pyridine-3-carboxylate (PYRIDINE nicotinic acid), yin CG2O3 CG301 200.00 1.5220 ! AMOL, alpha-methoxy-lactic acid, og par22 CT1 CC CG2O3 CG311 200.00 1.5220 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters CG2O3 CG314 200.00 1.5220 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters CG2O3 CG321 200.00 1.5220 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters CG2O3 CG322 160.95 1.4556 ! FGA4, by ac_aa CG2O3 CG324 200.00 1.5220 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters CG2O3 CG331 200.00 1.5220 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters CG2O3 CG3C51 250.00 1.4900 ! PROT 6-31g* AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2O3 CG3C53 250.00 1.4900 ! PROT 6-31g* AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2O3 NG2S1 370.00 1.3450 ! from CG2O1 NG2S1, PENALTY= 10 CXM KCX CG2O3 OG2D2 525.00 1.2600 ! PROT adm jr. 7/23/91, acetic acid CG2O3 HGR52 238.00 1.1422 ! FORA, formate, kevo CG2O4 CG2R61 300.00 1.4798 ! ALDEHYDE benzaldehyde unmodified CG2O4 CG2R62 390.00 1.4640 ! 5FC, yxu, RNA CG2O4 CG311 250.00 1.5000 ! amba, from CG2O4 CG321, not optimized, yxu, RNA CG2O4 CG321 250.00 1.5000 ! PALD, propionaldehyde from AALD adm 11/08 CG2O4 CG331 250.00 1.5000 ! AALD, acetaldehyde adm 11/08 CG2O4 CG3C41 189.00 1.5600 ! 2oxt , ozyo, 04/19 CG2O4 OG2D1 700.00 1.2150 ! ALDEHYDE acetaldehyde adm 11/08 CG2O4 OG2D3 700.00 1.2100 ! 3oxt , ozyo CG2O4 OG3C51 290.00 1.3340 ! 2oxt , ozyo, 04/19 CG2O4 HGR52 330.00 1.1100 ! ALDEHYDE acetaldehyde adm 11/08 CG2O5 CG2O5 230.85 1.5026 ! TRQ, by ac_aa CG2O5 CG2R51 336.87 1.4215 ! TRQ, by ac_aa CG2O5 CG2R61 254.00 1.4600 ! 3ACP, 3-acetylpyridine; BF6 BF7 C36 C37; PHMK, phenyl methyl ketone, mcs CG2O5 CG311 330.00 1.5000 ! COMPDS peml re-initialized by kevo from ACO adm 11/08 CG2O5 CG321 330.00 1.5000 ! BTON, butanone; from ACO, acetone; yapol CG2O5 CG331 330.00 1.5000 ! ACO, acetone adm 11/08 CG2O5 OG2D3 700.00 1.2300 ! ACO, acetone adm 11/08 CG2O6 NG2D1 370.09 1.365 ! flavin CG2O6 NG2R51 300.00 1.4000 ! TICA model for D3R, xxwy CG2O6 NG2S0 445.00 1.3600 ! H2U, yxu, 21/2/14, RNA CG2O6 NG2S1 510.00 1.3700 ! DMCB & DECB, dimethyl & diehtyl carbamate, cacha & kevo CG2O6 NG2S2 430.00 1.3600 ! UREA, Urea. Uses a slack parameter from PROT from NG2S2 CT3, neutral glycine, adm jr. ==> re-optimize CG2O6 OG2D1 650.00 1.2300 ! UREA, Urea. Uses a slack parameter from PROT adm jr. 4/10/91, acetamide ==> re-optimize CG2O6 OG2D2 314.50 1.2940 ! PROTMOD carbonate CG2O6 OG302 350.00 1.3500 ! DMCB & DECB & DMCA, dimethyl & diehtyl carbamate and dimethyl carbonate, cacha & kevo & xxwy CG2O6 OG311 185.00 1.4800 ! CO31, bicarbonate, xxwy CG2O6 SG2D1 300.00 1.6300 ! DMTT, dimethyl trithiocarbonate, kevo CG2O6 SG311 190.00 1.7500 ! DMTT, dimethyl trithiocarbonate, kevo CG2O7 NG2D1 920.00 1.1900 ! MICY, EICY: isocyanates, xxwy (QM: 1.216; Crystal survey: 1.183) CG2O7 OG2D5 986.00 1.1700 ! PROT CO2, JES; re-optimized by kevo (1.160); compromised with isocyanate, both crystal survey and QM data, kevo & xxwy CG2R51 CG2R51 410.00 1.3600 ! PROT histidine, adm jr., 6/27/90 CG2R51 CG2R52 360.00 1.4000 ! PYRZ, pyrazole CG2R51 CG2R53 264.00 1.5080 ! B2FO, 5H-furan-2-one, ctsai CG2R51 CG2R57 410.00 1.3600 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51; lf CG2R51 CG2RC0 350.00 1.4300 ! INDO/TRP CG2R51 CG2RC7 340.00 1.4050 ! AZUL, Azulene, kevo CG2R51 CG311 229.63 1.5000 ! from CG2R51 CG321, PENALTY= 4 HTR CG2R51 CG314 229.63 1.5000 ! from CG2R51 CG321, PENALTY= 5 143 CG2R51 CG321 229.63 1.5000 ! PROT his, adm jr., 7/22/89, FC from CT2CT, BL from crystals CG2R51 CG324 229.63 1.5000 ! PRF , ashalini CG2R51 CG331 229.63 1.5000 ! PROT his, adm jr., 7/22/89, FC from CT2CT, BL from crystals CG2R51 CG3C50 350.00 1.5100 ! from CG2R51 CG3C52, PENALTY= 10 R1A CG2R51 CG3C51 350.00 1.5100 ! from CG2R51 CG3C52, PENALTY= 4 8LJ CG2R51 CG3C52 350.00 1.5100 ! 2PRP, 2-pyrroline.H+; 2PRL, 2-pyrroline; 3PRL, 3-pyrroline, kevo CG2R51 CG3C53 355.00 1.4960 ! QUG, yxu, RNA CG2R51 CG3C54 325.00 1.4960 ! 3PRP, 3-pyrroline.H+; 2HPP, 2H-pyrrole.H+, kevo CG2R51 NG2R50 400.00 1.3800 ! PROT his, ADM JR., 7/20/89 CG2R51 NG2R51 400.00 1.3800 ! PROT his, ADM JR., 7/20/89 CG2R51 NG2R52 380.00 1.3700 ! PROT his, adm jr., 6/28/90 CG2R51 NG2R57 400.00 1.3800 ! 13BPO, 1,3-bipyrrole; from CG2R51 NG2R51; lf CG2R51 NG2RC0 400.00 1.3710 ! INDZ, indolizine, kevo CG2R51 NG3C51 360.00 1.4120 ! 2PRL, 2-pyrroline, kevo CG2R51 NG3P2 330.00 1.4800 ! 2PRP, 2-pyrroline.H+, kevo CG2R51 OG2R50 450.00 1.3710 ! FURA, furan CG2R51 OG311 426.81 1.3752 ! B2H TRO, by ac_aa CG2R51 OG312 526.57 1.2744 ! C12, by ac_aa CG2R51 OG3C51 360.00 1.3700 ! 2DHF, 2,3-dihydrofuran, kevo CG2R51 SG2R50 300.00 1.7300 ! THIP, thiophene CG2R51 SG3O2 210.00 1.7300 ! TSPD model for D3R, xxwy CG2R51 HGR51 350.00 1.0800 ! INDO/TRP CG2R51 HGR52 375.00 1.0830 ! PROT his, adm jr., 6/27/90 CG2R52 CG2R52 400.00 1.3800 ! TRZ2, 2H-1,2,3-triazole, lf CG2R52 CG2RC0 360.00 1.4200 ! INDA, 1H-indazole, kevo CG2R52 CG321 295.00 1.5000 ! INCA model for D3R, xxwy CG2R52 CG3C52 350.00 1.5050 ! 2PRZ, 2-pyrazoline, kevo CG2R52 NG2R50 400.00 1.3150 ! PYRZ, pyrazole; 2PRZ, 2-pyrazoline, kevo CG2R52 NG2R52 490.00 1.3000 ! 2HPP, 2H-pyrrole.H+, kevo CG2R52 HGR52 375.00 1.0830 ! PYRZ, pyrazole CG2R53 CG2R61 300.00 1.4400 ! 2PTZ model for D3R, xxwy CG2R53 CG311 425.00 1.5000 ! from CG2R53 CG321, PENALTY= 4 SWG CRF B2H CRO MDO PIA CG2R53 CG321 425.00 1.5000 ! etea , 5-Ethyl-1H-tetrazole , pchat CG2R53 CG331 425.00 1.5000 ! MTEA , 5-Methyl-1H-tetrazole, pchat CG2R53 CG3C41 200.00 1.5600 ! AZDO, 2-azetidinone, kevo CG2R53 CG3C50 185.00 1.5100 ! MSCH model for D3R, xxwy CG2R53 CG3C51 300.00 1.5300 ! from CG2R53 CG3C52, penalty= 4 6V1 SUI CG2R53 CG3C52 300.00 1.5300 !300 350 2PDO, 2-pyrrolidinone, kevo CG2R53 NG2R43 370.00 1.3800 ! AZDO, 2-azetidinone, kevo CG2R53 NG2R50 400.00 1.3200 ! PROT his, ADM JR., 7/20/89 CG2R53 NG2R51 320.00 1.3740 ! NA A, adm jr. 11/97 CG2R53 NG2R52 380.00 1.3200 ! PROT his, adm jr., 6/27/90 CG2R53 NG2R53 460.00 1.3800 !460 370 *NEW* 2PDO, 2-pyrrolidinone, kevo CG2R53 NG3C51 380.00 1.4000 ! 1.395 2IMI, 2-imidazoline, kevo CG2R53 OG2D1 570.00 1.2350 !560 620 *NEW* 2PDO, 2-pyrrolidinone, kevo CG2R53 OG2R50 450.00 1.3710 ! OXAZ, oxazole CG2R53 OG3C51 295.50 1.3570 ! GBL, Gamma-butyrolactone, ctsai & kevo CG2R53 SG2D1 400.00 1.6300 ! MRDN, methylidene rhodanine, kevo & xxwy CG2R53 SG2R50 300.00 1.7300 ! THAZ, thiazole CG2R53 SG311 170.00 1.7700 ! MRDN, methylidene rhodanine, kevo & xxwy CG2R53 FGR1 489.83 1.3425 ! 2HF1, by ac_aa CG2R53 HGR52 340.00 1.0900 ! PROT his, adm jr., 6/28/29 CG2R53 HGR53 333.00 1.0700 ! PROT his, adm jr., 6/27/90 CG2R57 CG2R57 413.00 1.4500 ! 33BPO, 3,3-bipyrrole, lf CG2R57 NG2R57 390.00 1.3950 ! 13BPO, 1,3-bipyrrole, lf CG2R61 CG2R61 305.00 1.3750 ! PROT benzene, JES 8/25/89 CG2R61 CG2R62 394.00 1.3750 ! YTHY, 2,4(1H,3H)-quinazolinedione, isg CG2R61 CG2R63 265.00 1.4270 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg CG2R61 CG2R64 250.00 1.3550 ! 18NFD, 1,8-naphthyridine, erh CG2R61 CG2R66 305.00 1.3700 ! NAMODEL difluorotoluene CG2R61 CG2R67 305.00 1.3750 ! COMPDS peml CG2R61 CG2RC0 300.00 1.3600 ! INDO/TRP CG2R61 CG301 230.00 1.4900 ! from CG2R61 CG311, PENALTY= 8 TBP4 CG2R61 CG302 198.00 1.4500 ! from CG2R61 CG312, PENALTY= 6 TFG2 TFG3 TFP2 CG2R61 CG311 230.00 1.4900 ! NAMODEL difluorotoluene CG2R61 CG312 198.00 1.4500 ! BDFP, BDFD, Difuorobenzylphosphonate CG2R61 CG321 230.00 1.4900 ! PROT phe,tyr, JES 8/25/89 CG2R61 CG324 230.00 1.4900 ! BPIP, N-Benzyl PIP, cacha CG2R61 CG331 230.00 1.4900 ! PROT toluene, adm jr. 3/7/92 CG2R61 NG2D1 625.00 1.3660 ! ABNB, amide base, sr CG2R61 NG2O1 230.00 1.4020 ! NITB, nitrobenzene CG2R61 NG2P1 300.00 1.3820 ! K2C, yxu, RNA CG2R61 NG2R51 400.00 1.4200 ! D3R set1 scaffold 1, xxwy CG2R61 NG2R60 450.00 1.3050 ! PYR1, pyridine CG2R61 NG2R61 380.00 1.3790 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg CG2R61 NG2R62 450.00 1.3050 ! PYRD, pyridazine CG2R61 NG2RC0 370.00 1.3790 ! INDZ, indolizine, kevo CG2R61 NG2S0 305.00 1.4140 ! dmpu, not optimized, yxu, RNA CG2R61 NG2S1 305.00 1.4140 ! RETINOL PACP CG2R61 NG2S3 400.00 1.3900 ! PYRIDINE aminopyridine, adm jr., 7/94 CG2R61 NG301 325.00 1.4100 ! DMAN, N,N-dimethylaniline, kevo CG2R61 NG311 330.00 1.4000 ! FEOZ, phenoxazine; PMSM N-phenylmethanesulfonamide; xxwy CG2R61 NG3N1 680.00 1.4100 ! PHHZ, phenylhydrazine, ed CG2R61 OG301 230.00 1.3820 ! COMPDS peml CG2R61 OG303 340.00 1.3800 ! PROTNA phenol phosphate, 6/94, adm jr. CG2R61 OG311 334.30 1.4110 ! PROT MeOH, EMB 10/10/89, CG2R61 OG312 525.00 1.2600 ! PROT adm jr. 8/27/91, phenoxide CG2R61 OG3R60 280.00 1.3500 ! FEOZ, phenoxazine, erh based on PY02, 2h-pyran CG2R61 SG311 280.00 1.7500 ! FETZ, phenothiazine, erh based on PY02, 2h-pyran CG2R61 SG3O1 230.00 1.7800 ! benzene sulfonate anion, og CG2R61 SG3O2 190.00 1.7300 ! BSAM, benzenesulfonamide and other sulfonamides, xxwy CG2R61 CLGR1 350.00 1.7400 ! CHLB, chlorobenzene CG2R61 BRGR1 230.00 1.9030 ! BROB, bromobenzene CG2R61 IGR1 190.00 2.1150 ! IODB, iodobenzene CG2R61 BG201 415.00 1.6500 ! BORB,BONB, BNNB Boronic acid, sr CG2R61 HGR61 340.00 1.0800 ! PROT phe,tyr JES 8/25/89 CG2R61 HGR62 340.00 1.0800 ! NA, DFT CG2R62 CG2R62 420.00 1.3500 ! NA nad/ppi, jjp1/adm jr. 7/95 CG2R62 CG2R63 302.00 1.4030 ! NA T, adm jr. 11/97 CG2R62 CG2R64 320.00 1.4060 ! NA C, adm jr. 11/97 CG2R62 CG2R67 305.00 1.3800 ! PYO2B, fylin CG2R62 CG311 265.00 1.4800 ! CMU, from 5CU, yxu, RNA CG2R62 CG321 265.00 1.4800 ! 5CU, yxu, RNA CG2R62 CG324 300.00 1.4800 ! SAU, yxu, RNA CG2R62 CG331 230.00 1.4780 ! NA T, adm jr. 11/97 CG2R62 NG2R61 302.00 1.3430 ! NA C, adm jr. 11/97 CG2R62 NG2R62 340.00 1.3650 ! TC243C, 4(3H)-quinazolinone; from CG2R61 NG2R62; isg CG2R62 NG2R67 302.00 1.3430 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone; from NG2R61 CG2R61; isg CG2R62 NG311 329.76 1.362 ! flavin CG2R62 OG301 315.00 1.3420 ! MOU, yxu, 21/2/14, RNA CG2R62 OG311 348.00 1.3490 ! 5HU, yxu, RNA CG2R62 OG3R60 330.00 1.3700 ! RIN, coumarin, isg CG2R62 HGR62 350.00 1.0900 ! NA C,U, JWK CG2R62 HGR63 350.00 1.0900 ! NA nad/ppi, jjp1/adm jr. 7/95 CG2R63 CG2RC0 302.00 1.3600 ! NA G, adm jr. 11/97 CG2R63 NG2P1 410.00 1.4100 ! 3MC, yxu, RNA CG2R63 NG2R61 340.00 1.3830 ! NA U,T adm jr. 11/97 CG2R63 NG2R62 350.00 1.3350 ! NA C, adm jr. 11/97 CG2R63 NG2R67 302.00 1.3430 ! 1PH2PO, 1-phenyl-2(1H)-pyridinone; from NG2R67 CG2R62, 1PH4PO; isg CG2R63 NG2RC0 300.00 1.3910 ! DWG, yxu, RNA CG2R63 OG2D4 660.00 1.2340 ! NA U,A,G par_a4 adm jr. 10/2/91 CG2R63 OG3R60 235.00 1.4000 ! RIN, coumarin, isg CG2R63 SG2D1 373.00 1.6550 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg CG2R63 SEGD1 350.00 1.8500 ! SEU, yxu, to be reoptimized, RNA CG2R64 CG2RC0 360.00 1.3580 ! NA A, adm jr. 11/97 CG2R64 CG331 252.00 1.5020 ! 2MA, yxu, RNA CG2R64 NG2D1 559.86 1.303 ! flavin CG2R64 NG2P1 440.00 1.3700 ! 3MC, yxu, RNA CG2R64 NG2R51 320.00 1.3700 ! PIPA model for D3R, xxwy CG2R64 NG2R60 450.00 1.3050 ! 2AMP, 2-amino pyridine, from PYR1, pyridine, kevo CG2R64 NG2R61 400.00 1.3920 ! NA G CG2R64 NG2R62 400.00 1.3420 ! NA A, adm jr. 11/97 CG2R64 NG2R67 400.00 1.3920 ! 43PPY, 3-phenyl-4(3H)-pyrimidinone; from CG2R64 NG2R61, NA; isg CG2R64 NG2S0 300.00 1.3860 ! 66A, yxu, RNA CG2R64 NG2S1 305.00 1.4140 ! 2AMP, 2-amino pyridine, from PACP, p-acetamide-phenol, pyridine, kevo CG2R64 NG2S3 360.00 1.3660 ! NA C,A,G JWK, adm jr. 10/2/91 CG2R64 NG301 390.00 1.3550 ! TMC, yxu CG2R64 NG311 370.00 1.3700 ! 4MC, yxu, RNA CG2R64 SG311 262.00 1.7410 ! 2SMPYR, 2-(methylthio)-pyrimidine; from CG2R61 SG311, 4O2SM; isg CG2R64 HGR62 380.00 1.0900 ! NA G,A, JWK par_a7 9/30/91 CG2R66 CG2R66 305.00 1.3700 ! from CG2R61 CG2R66, PENALTY= 5 F2F PF5 CG2R66 CG2R67 305.00 1.3800 ! PYO2F, fylin CG2R66 CG2RC0 300.00 1.3600 ! from CG2R61 CG2RC0, PENALTY= 5 4FW CG2R66 FGR1 400.00 1.3580 ! NAMODEL difluorotoluene CG2R67 CG2R67 300.00 1.4900 ! COMPDS peml CG2R67 CG2RC0 300.00 1.4200 ! CRBZ, carbazole, erh CG2R67 NG2R60 450.00 1.3100 ! 22BPY, 2,2'-bipyridine, kevo CG2R67 NG2R67 403.00 1.4110 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone; from NG2R61 CG2R61; isg CG2R71 CG2R71 360.00 1.3850 ! AZUL, Azulene, kevo CG2R71 CG2RC7 400.00 1.3800 ! AZUL, Azulene, kevo CG2R71 HGR71 355.00 1.0900 ! AZUL, Azulene, kevo CG2RC0 CG2RC0 360.00 1.3850 ! INDO/TRP CG2RC0 CG3C50 240.00 1.4900 ! MSCH model for D3R, xxwy CG2RC0 CG3C52 305.00 1.5200 ! 3HIN, 3H-indole, kevo CG2RC0 NG2R50 310.00 1.3650 ! NA G, adm jr. 11/97 CG2RC0 NG2R51 300.00 1.3750 ! NA A, adm jr. 11/97 CG2RC0 NG2R52 340.00 1.3810 ! 7MG, yxu, RNA CG2RC0 NG2R53 360.00 1.3900 ! MSCH model for D3R, xxwy CG2RC0 NG2R61 360.00 1.3790 ! DWG, yxu, RNA CG2RC0 NG2R62 350.00 1.3150 ! NA G, adm jr. 11/97 CG2RC0 NG2RC0 245.00 1.4170 ! INDZ, indolizine, kevo CG2RC0 NG3C51 330.00 1.4000 ! INDI, indoline, kevo CG2RC0 OG2R50 450.00 1.3700 ! ZFUR, benzofuran, kevo CG2RC0 OG3C51 330.00 1.3890 !1.388 ZDOL, 1,3-benzodioxole, kevo CG2RC0 SG2R50 300.00 1.7600 ! ZTHP, benzothiophene, kevo CG2RC0 BG201 330.00 1.5800 ! BICB, Boronic acid, sr CG2RC7 CG2RC7 230.00 1.5200 ! AZUL, Azulene, kevo CG301 CG311 222.50 1.5000 ! CA, CHOLIC ACID, cacha, 03/06 CG301 CG321 222.50 1.5380 ! RETINOL TMCH/MECH CG301 CG331 222.50 1.5380 ! RETINOL TMCH/MECH CG301 OG301 360.00 1.4150 ! AMOL, alpha-methoxy-lactic acid, og all34_ethers_1a CG32A OG30A CG301 OG302 340.00 1.4300 ! AMGT, Alpha Methyl Gamma Tert Butyl Glu Acid CDCA Amide CG301 OG303 340.00 1.4300 ! from CG311 OG303, PENALTY= 8 QPA CG301 OG311 428.00 1.4200 ! AMOL, alpha-methoxy-lactic acid, og par22 OH1 CT1 CG301 SG311 197.32 1.8494 ! LE1, by ac_aa CG301 CLGA3 190.00 1.7700 ! TCLE CG301 BRGA3 120.00 1.9540 ! TBRE CG302 CG311 250.00 1.5200 ! from CG302 CG321, PENALTY= 4 TFLE CG302 CG314 250.00 1.5200 ! from CG302 CG321, PENALTY= 5 FLA CG302 CG321 250.00 1.5200 ! FLUROALK fluoroalkanes CG302 CG331 250.00 1.5200 ! FLUROALK fluoroalkanes CG302 FGA3 265.00 1.3400 ! FLUROALK fluoroalkanes CG311 CG311 222.50 1.5000 ! PROT alkane update, adm jr., 3/2/92 CG311 CG314 222.50 1.5000 ! PROT alkane update, adm jr., 3/2/92 CG311 CG321 222.50 1.5380 ! PROT alkane update, adm jr., 3/2/92 CG311 CG322 170.00 1.5200 ! from CG322 CG331, PENALTY= 10 LEF CG311 CG324 222.50 1.5300 ! FLAVOP PIP1,2,3 CG311 CG331 222.50 1.5380 ! PROT alkane update, adm jr., 3/2/92 CG311 CG3C51 222.50 1.5280 ! TF2M, viv CG311 CG3RC1 222.50 1.5240 ! CARBOCY carbocyclic sugars CG311 NG2R53 320.00 1.4300 ! drug design project, xxwy CG311 NG2S0 320.00 1.4300 ! fentanyl, Lesnik et al, 2020 CG311 NG2S1 320.00 1.4300 ! PROT NMA Gas & Liquid Phase IR Spectra (LK) CG311 NG321 263.00 1.4740 ! 5UHA, from CG321 NG321, yxu, RNA CG311 OG301 360.00 1.4150 ! all34_ethers_1a CG32A OG30A, gk or og CG311 OG302 340.00 1.4300 ! LIPID phosphate CG311 OG303 340.00 1.4300 ! LIPID phosphate CG311 OG311 428.00 1.4200 ! PROT methanol vib fit EMB 11/21/89 CG311 OG312 358.00 1.3130 ! COMPDS peml original OG311 CG311 428.000 1.4200 CG311 OG3C61 360.00 1.4150 ! pepr, from CG321 OG3C61, not optimized, yxu, RNA CG311 SG311 198.00 1.8180 ! from CG321 SG311, penalty= 4 0TD CGV CML CG311 CLGA1 190.00 1.7768 ! DCLE CG311 BRGA2 140.00 1.9560 ! DBRE CG311 HGA1 309.00 1.1110 ! PROT alkane update, adm jr., 3/2/92 CG311 HGA3 322.00 1.1110 ! PROT alkane CG312 CG321 198.00 1.5200 ! from CG312 CG331, PENALTY= 6 OBF CG312 CG331 198.00 1.5200 ! FLUROALK fluoroalkanes CG312 PG1 270.00 1.8800 ! BDFP, Difuorobenzylphosphonate \ re-optimize? CG312 PG2 270.00 1.8800 ! BDFD, Difuorobenzylphosphonate / re-optimize? CG312 SG311 198.26 1.7917 ! 2FM, by ac_aa CG312 FGA2 349.00 1.3530 ! FLUROALK fluoroalkanes CG312 HGA7 346.00 1.0828 ! FLUROALK fluoroalkanes CG314 CG321 222.50 1.5380 ! PROT alkane update, adm jr., 3/2/92 CG314 CG331 222.50 1.5380 ! PROT alkane update, adm jr., 3/2/92 CG314 CG3C51 222.50 1.5280 ! from CG311 CG3C51, penalty= 1 5CS CG314 NG2P1 300.00 1.4530 ! from CG324 NG2P1, PENALTY= 4 AGM CG314 NG311 263.00 1.4740 ! from CG321 NG311, PENALTY= 5 AGT CG314 NG3P0 215.00 1.5100 ! from CG324 NG3P0, PENALTY= 4 DDE DDEP CG314 NG3P2 200.00 1.4900 ! 2MRB, Alpha benzyl gamma 2-methyl piperidine, cacha CG314 NG3P3 200.00 1.4800 ! PROT new stretch and bend; methylammonium (KK 03/10/92) CG314 SG311 198.00 1.8180 ! from CG321 SG311, PENALTY= 5 AGT CG314 HGA1 309.00 1.1110 ! PROT alkane update, adm jr., 3/2/92 CG314 HGP5 309.00 1.1110 ! from CG314 HGA1, PENALTY= 1.66 DDE DDEP CG321 CG321 222.50 1.5300 ! PROT alkane update, adm jr., 3/2/92 CG321 CG322 170.00 1.5200 ! from CG322 CG331, PENALTY= 6 FGA4 CG321 CG324 222.50 1.5300 ! FLAVOP PIP1,2,3 CG321 CG331 222.50 1.5280 ! PROT alkane update, adm jr., 3/2/92 CG321 CG3C31 275.00 1.5000 ! 1BOX, 1-butene oxide, sc CG321 CG3C50 205.00 1.5200 ! MSCH model for D3R, xxwy CG321 CG3C51 222.50 1.5280 ! TF2M, viv CG321 CG3RC1 222.50 1.5240 ! CARBOCY carbocyclic sugars CG321 NG1T1 271.20 1.4876 ! AZDA, by ac_aa CG321 NG2D1 293.00 1.4400 ! EEPI, fylin CG321 NG2R51 400.00 1.4580 ! ETRZ, 1-Ethyl-1,2,3-triazole, from CG331 NG2R51, kevo CG321 NG2R53 320.00 1.4300 ! MSCH model, xxwy CG321 NG2R61 265.88 1.4380 ! flavin CG321 NG2S0 340.00 1.4510 ! H2U, yxu, 21/2/14, RNA CG321 NG2S1 320.00 1.4300 ! PROT NMA Gas & Liquid Phase IR Spectra (LK) CG321 NG2S3 322.00 1.4400 ! NESM, N-ethyl-sulfamate, my & kevo CG321 NG301 200.00 1.4500 ! TSPD model for D3R, xxwy CG321 NG311 263.00 1.4740 ! AMINE aliphatic amines CG321 NG321 263.00 1.4740 ! AMINE aliphatic amines CG321 NG3C51 200.23 1.4284 ! from CG321 NG311, PENALTY= 2 CG321 OG301 360.00 1.4150 ! diethylether, alex CG321 OG302 320.00 1.4400 ! PROTNA serine/threonine phosphate CG321 OG303 320.00 1.4400 ! PROTNA serine/threonine phosphate CG321 OG311 428.00 1.4200 ! PROT methanol vib fit EMB 11/21/89 CG321 OG312 450.00 1.3300 ! PROT ethoxide 6-31+G* geom/freq, adm jr., 6/1/92 CG321 OG3C61 360.00 1.4150 ! DIOX, dioxane CG321 OG3R60 280.00 1.4000 ! PY02, 2h-pyran CG321 PG1 270.00 1.8900 ! BDFP, Benzylphosphonate, Sasha \ re-optimize? CG321 PG2 270.00 1.8900 ! BDFD, Benzylphosphonate, Sasha / re-optimize? CG321 SG2P1 208.76 1.8137 ! CSPP, by ac_aa CG321 SG301 214.00 1.8160 ! PROT improved CSSC torsion in DMDS 5/15/92 (FL) CG321 SG311 198.00 1.8180 ! PROT fitted to C-S s 9/26/92 (FL) CG321 SG3O1 185.00 1.8070 ! ESNA, ethyl sulfonate, xhe CG321 SG3O2 185.00 1.7900 ! EESM, N-ethylethanesulfonamide; MESN, methyl ethyl sulfone; xxwy & xhe CG321 SG3O3 185.00 1.8100 ! MESO, methylethylsulfoxide, kevo CG321 CLGA1 220.00 1.7880 ! CLET, chloroethane CG321 BRGA1 160.00 1.9660 ! BRET CG321 BG201 315.00 1.7000 ! BORE,BONE,BNNE Boronic acid, sr CG321 HGA2 309.00 1.1110 ! PROT alkane update, adm jr., 3/2/92 CG322 CG331 170.00 1.5200 ! FLUROALK fluoroalkanes CG322 FGA1 420.00 1.3740 ! FLUROALK fluoroalkanes CG322 HGA6 342.00 1.0828 ! FLUROALK fluoroalkanes CG323 CG331 190.00 1.5310 ! PROT ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 CG323 SG302 205.00 1.8360 ! PROT methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 CG323 HGA2 300.00 1.1110 ! PROT ethylthiolate CG323 HGA3 300.00 1.1110 ! PROT methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92 CG324 CG331 222.50 1.5280 ! PROT alkane update, adm jr., 3/2/92 CG324 CG3C31 222.50 1.5280 ! AMCP, aminomethyl cyclopropane; from PROT alkane update, adm jr., 3/2/92; jhs CG324 NG2O1 226.00 1.4900 ! NIPR, nitropropane, abar CG324 NG2P1 300.00 1.4530 ! RETINOL SCH2, Schiff's base, protonated #eq# CG324 NG3P0 215.00 1.5100 ! LIPID tetramethylammonium CG324 NG3P1 200.00 1.4800 ! FLAVOP PIP1,2,3 CG324 NG3P2 200.00 1.4900 ! PIP, piperidine CG324 NG3P3 200.00 1.4900 ! MAMM, methylammonium 1.48 -> 1.49 based on CCSDT calc (kevo) and xtal survey (pram) CG324 HGA2 284.50 1.1000 ! FLAVOP PIP1,2,3 CG324 HGP5 300.00 1.0800 ! LIPID tetramethylammonium CG331 CG331 222.50 1.5300 ! PROT alkane update, adm jr., 3/2/92 CG331 CG3C50 222.50 1.5280 ! from CG331 CG3C51, PENALTY= 6 R1A CG331 CG3C51 222.50 1.5280 ! TF2M, viv CG331 CG3RC1 222.50 1.5380 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 CG331 NG2D1 310.00 1.4400 ! RETINOL SCH1, Schiff's base, deprotonated CG331 NG2R51 400.00 1.4580 ! NA 9-M-G/T/U, adm jr. CG331 NG2R53 320.00 1.4300 ! MSCH model for D3R, xxwy CG331 NG2R61 400.00 1.4560 ! NA 9-M-A/C, adm jr. CG331 NG2S0 315.00 1.4340 ! DMA, Dimethylacetamide, xxwy CG331 NG2S1 320.00 1.4300 ! PROT NMA Gas & Liquid Phase IR Spectra (LK) CG331 NG2S3 266.00 1.4600 ! NMSM, N-methyl-sulfamate; PHA, phosphoramidate; my CG331 NG301 315.00 1.4420 ! TMC, yxu CG331 NG311 255.00 1.4630 ! MGU2, methylguanidine2 CG331 NG3C51 255.00 1.4630 ! from CG331 NG311, penalty= 20, only charge, sm136 CG331 OG301 360.00 1.4150 ! diethylether, alex CG331 OG302 340.00 1.4300 ! PROT adm jr., 4/05/91, for PRES CG311 from methylacetate CG331 OG303 340.00 1.4300 ! NA DMP, ADM Jr. CG331 OG311 428.00 1.4200 ! PROT methanol vib fit EMB 11/21/89 CG331 OG312 450.00 1.3300 ! PROT methoxide 6-31+G* geom/freq, adm jr., 6/1/92 CG331 PG0 248.40 1.8617 ! SGB SVX, by ac_aa CG331 PG1 270.00 1.8900 ! from CG321 PG1, PENALTY= 6 SBG CG331 SG301 214.00 1.8160 ! PROT improved CSSC torsion in DMDS 5/15/92 (FL) CG331 SG311 240.00 1.8160 ! PROT fitted to C-S s 9/26/92 (FL) CG331 SG3O1 195.00 1.8370 ! MSNA, methyl sulfonate, xhe CG331 SG3O2 210.00 1.7900 ! DMSN, dimethyl sulfone; MSAM, methanesulfonamide and other sulfonamides; compromise between crystal and mp2; xxwy & xhe CG331 SG3O3 240.00 1.8000 ! DMSO, dimethylsulfoxide (ML Strader, et al.JPC2002_A106_1074), sz CG331 BG201 315.00 1.7000 ! BORO,BORN,BONN Boronic acid, sr CG331 HGA3 322.00 1.1110 ! PROT alkane update, adm jr., 3/2/92 CG334 NG2O1 250.00 1.4800 ! NIME, nitromethane, abar CG334 NG2P1 300.00 1.4530 ! RETINOL SCH2, Schiff's base, protonated #eq# CG334 NG2R52 330.00 1.4680 ! 7MG, yxu, RNA CG334 NG3P0 215.00 1.5100 ! LIPID tetramethylammonium CG334 NG3P1 200.00 1.4800 ! FLAVOP PIP1,2,3 CG334 NG3P2 200.00 1.4900 ! nc2 , fylin/kenno CG334 NG3P3 200.00 1.4800 ! PROT new stretch and bend; methylammonium (KK 03/10/92) CG334 HGA3 322.00 1.1110 ! PROT alkane update, adm jr., 3/2/92 CG334 HGP5 300.00 1.0800 ! LIPID tetramethylammonium CG3AM0 NG301 235.00 1.4540 ! AMINE aliphatic amines CG3AM0 HGAAM0 311.00 1.1110 ! AMINE aliphatic amines CG3AM1 NG311 255.00 1.4630 ! AMINE aliphatic amines CG3AM1 HGAAM1 313.80 1.0980 ! AMINE aliphatic amines CG3AM2 NG321 263.00 1.4740 ! AMINE aliphatic amines CG3AM2 HGAAM2 314.50 1.0856 ! AMINE aliphatic amines CG3C31 CG3C31 240.00 1.5010 ! PROTMOD cyclopropane CG3C31 CG3RC1 222.50 1.5240 ! CARBOCY carbocyclic sugars CG3C31 OG3C31 220.00 1.4500 ! 1EOX, 1-ethylene oxide, sc & kevo CG3C31 HGA1 340.00 1.0830 ! PROTMOD cyclopropane CG3C31 HGA2 340.00 1.0830 ! PROTMOD cyclopropane CG3C41 CG3C41 270.00 1.5400 ! CBU, cyclobutane, AZDO, 2-azetidinone, lsk CG3C41 NG2R43 245.00 1.4500 ! AZDO, 2-azetidinone, kevo CG3C41 OG3C51 350.00 1.4223 ! OXTN, oxetane, gmu CG3C41 HGA2 348.00 1.0930 ! CBU, cyclobutane, AZDO, 2-azetidinone, lsk CG3C50 CG3C52 195.00 1.5180 ! from CG3C51 CG3C52, PENALTY= 6 PXU CG3C50 NG2S0 320.00 1.4340 ! from CG3C51 NG2S0, PENALTY= 6 PXU CG3C50 NG3C51 400.00 1.4780 ! from CG3C52 NG3C51, PENALTY= 10 R1A CG3C50 OG311 428.00 1.4200 ! from CG3C51 OG311, PENALTY= 6 PXU CG3C51 CG3C51 195.00 1.5180 ! THF, nucleotide CSD/NDB survey, 5/30/06,viv CG3C51 CG3C52 195.00 1.5180 ! THF, nucleotide CSD/NDB survey, 5/30/06,viv CG3C51 CG3C53 222.50 1.5000 ! PROT alkane update, adm jr., 3/2/92 CG3C51 CG3RC1 222.50 1.5240 ! CARBOCY carbocyclic sugars CG3C51 NG2R51 220.00 1.4580 ! NA G/T/U CG3C51 NG2R61 220.00 1.4560 ! NA A/C CG3C51 NG2S0 320.00 1.4340 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C51 NG2S1 345.02 1.4358 ! SUI, by ac_aa CG3C51 NG2S3 360.00 1.4620 ! NABAKB phosphoramidates CG3C51 NG301 220.00 1.4560 ! NADH, NDPH; Kenno: reverted to "A/C" from par_all27_na.prm CG3C51 NG311 220.00 1.4560 ! 7GNM, from CG3C51 NG301, not optimized, yxu, RNA CG3C51 NG321 263.00 1.4740 ! AMINE aliphatic amines CG3C51 NG3C51 400.00 1.4780 ! from CG3C52 NG3C51, penalty= 4 143 5CS PR4 CG3C51 OG301 334.30 1.4110 ! THF2, THF-2'OMe, from Nucl. Acids, ed CG3C51 OG303 340.00 1.4300 ! LIPID phosphate CG3C51 OG311 428.00 1.4200 ! PROT methanol vib fit EMB 11/21/89 CG3C51 OG3C51 350.00 1.4250 ! THF, nucleotide CSD/NDB survey, 5/30/06,viv CG3C51 SG311 200.19 1.8095 ! FZN 6V1 143, by ac_aa CG3C51 FGA1 420.00 1.3740 ! FLUROALK fluoroalkanes CG3C51 HGA1 307.00 1.1000 ! THF, THF neutron diffr., 5/30/06, viv CG3C51 HGA6 342.00 1.0828 ! T2FU, copied from FLUROALK fluoroalkanes by kevo CG3C52 CG3C52 195.00 1.5300 ! THF, nucleotide CSD/NDB survey, 5/30/06,viv; increased to 1.53 by kevo CG3C52 CG3C53 222.50 1.5270 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C52 CG3C54 222.50 1.5370 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C52 CG3RC1 222.50 1.5240 ! CARBOCY carbocyclic sugars CG3C52 NG2R50 400.00 1.4700 !v 2IMI, 2-imidazoline; 2HPR, 2H-pyrrole, kevo CG3C52 NG2R53 370.00 1.4500 ! 2PDO, 2-pyrrolidinone, kevo CG3C52 NG2S0 320.00 1.4550 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C52 NG3C51 400.00 1.4780 ! PRLD, pyrrolidine; 2PRL, 2-pyrroline, kevo CG3C52 OG3C51 350.00 1.4250 ! THF, nucleotide CSD/NDB survey, 5/30/06,viv CG3C52 SG311 201.22 1.8248 ! PRS, by ac_aa CG3C52 HGA2 307.00 1.1000 ! THF, THF neutron diffr., 5/30/06, viv CG3C53 CG3RC1 222.50 1.5240 ! EQG, from CG3C51 CG3RC1, yxu, RNA CG3C53 NG2R61 220.00 1.4560 ! NA A/C CG3C53 NG3P2 320.00 1.4850 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C53 NG3P3 320.00 1.4850 ! cpoa, not optimized, yxu, RNA CG3C53 OG3C51 240.00 1.4460 ! NA NA CG3C53 HGA1 330.00 1.0800 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C54 CG3C54 210.00 1.5600 !~ 2IMP, 2-imidazoline.H+ ! RE-OPTIMIZE !!!, kevo CG3C54 NG2R52 320.00 1.4600 ! 2IMP, 2-imidazoline.H+, kevo CG3C54 NG3C51 235.00 1.4300 ! IMDP, imidazolidine ! partial dbl bond ==> RE-OPTIMIZE?, erh and kevo CG3C54 NG3P2 320.00 1.5150 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 kenno: 1.502 --> 1.515 (CGenFF is not for peptides!) CG3C54 HGA2 309.00 1.1110 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3RC1 CG3RC1 222.50 1.5230 ! CARBOCY carbocyclic sugars CG3RC1 NG2R51 220.00 1.4580 ! CARBOCY carbocyclic sugars CG3RC1 NG2R53 370.00 1.4500 ! CBHH, glycoluril, (CG3C52 NG2R53), jing CG3RC1 NG2R61 220.00 1.4560 ! CARBOCY carbocyclic sugars CG3RC1 OG3C31 250.00 1.4250 ! EQG, yxu, RNA CG3RC1 OG3C51 260.00 1.4200 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol, xxwy CG3RC1 HGA1 309.00 1.1110 ! CARBOCY carbocyclic sugars NG1T1 NG1T1 696.21 1.2457 ! AZDA, by ac_aa NG2D1 NG2D1 700.00 1.2550 ! (E)-1,2-di-p-tolyldiazene (fdmab, trans), Klaja et al., 2020 NG2D1 NG2S1 550.00 1.3600 ! HDZ1, hydrazone model cmpd NG2D1 OG2D1 582.46 1.2165 ! SNC, by ac_aa NG2D1 OG301 270.93 1.4215 ! GGB, by ac_aa NG2D1 SG311 93.50 1.8207 ! SNC, by ac_aa NG2D1 HGP1 455.00 1.00 ! MGU2, methylguanidine2 NG2O1 OG2N1 580.00 1.2250 ! NITB, nitrobenzene NG2P1 OG301 327.07 1.3821 ! GGBP, by ac_aa NG2P1 HGP2 455.00 1.00 ! RETINOL SCH2, Schiff's base, protonated NG2R43 HGP1 403.00 1.0150 ! AZDO, 2-azetidinone, kevo NG2R50 NG2R50 340.00 1.2900 ! OXAD, oxadiazole123 NG2R50 NG2R51 360.00 1.3550 ! PYRZ, pyrazole NG2R50 NG3C51 420.00 1.4110 ! 2PRZ, 2-pyrazoline, kevo NG2R50 OG2R50 280.00 1.3950 ! ISOX, isoxazole NG2R50 SG2R50 270.00 1.7000 ! ISOT, isothiazole NG2R50 HGP1 474.00 1.0100 ! NA G, adm jr. 11/97 NG2R51 OG301 262.48 1.3448 ! TOX, by ac_aa NG2R51 PG2 76.66 1.9931 ! NEP, by ac_aa NG2R51 HGP1 474.00 1.0100 ! NA G, adm jr. 11/97 NG2R52 HGP2 453.00 1.0000 ! PROT his, adm jr., 6/27/90 NG2R53 HGP1 470.00 1.0150 !470 440 *NEW* 2PDO, 2-pyrrolidinone, kevo NG2R57 NG2R57 450.00 1.3650 ! 11BPO, 1,1-bipyrrole, lf NG2R60 HGP1 490.17 1.0160 ! flavin NG2R61 HGP1 474.00 1.0100 ! NA C,U, JWK NG2R61 HGP2 474.00 1.0100 ! NA C,U, JWK NG2R62 NG2R62 420.00 1.3200 ! PYRD, pyridazine NG2S0 OG311 367.06 1.4095 ! FHO, by ac_aa NG2S1 OG311 318.03 1.4032 ! HGA, by ac_aa NG2S1 HGP1 440.00 0.9970 ! PROT Alanine Dipeptide ab initio calc's (LK) NG2S2 HGP1 480.00 1.00 ! PROT adm jr. 8/13/90 acetamide geometry and vibrations NG2S3 PG0 237.77 1.7096 ! SUN, by ac_aa NG2S3 PG1 180.00 1.7920 ! NABAKB phosphoramidates NG2S3 SG3O1 224.00 1.7000 ! NMSM, N-methyl-sulfamate, my (QM: 1.74; Crystal: 1.637 1.665 1.656 1.672, aver: 1.658) NG2S3 HGP1 432.50 1.0250 ! NABAKB phosphoramidates NG2S3 HGP4 488.00 1.00 ! NA A,C,G, JWK, adm jr. 7/24/91 NG301 SG3O2 215.00 1.6300 ! TSPD model for D3R, xxwy NG311 SG3O2 235.00 1.6500 ! MMSM, N-methylmethanesulfonamide and other sulfonamides,(org 1.6950) compromise between crystal and mp2, xxwy NG311 HGP1 442.00 1.0210 ! MMSM, N-methylmethanesulfonamide and other sulfonamides, xxwy NG311 HGPAM1 447.80 1.0190 ! AMINE aliphatic amines NG321 OG301 280.93 1.4471 ! CAN, by ac_aa NG321 SG3O2 240.00 1.6800 ! MSAM, methanesulfonamide; BSAM, benzenesulfonamide; (org 1.730) compromise between crystal and mp2, xxwy NG321 HGP1 454.00 1.0200 ! MSAM, methanesulfonamide; BSAM, benzenesulfonamide; xxwy NG321 HGPAM2 453.10 1.0140 ! AMINE aliphatic amines NG331 HGPAM3 455.50 1.0140 ! AMINE aliphatic amines NG3C51 NG3P2 270.00 1.4400 ! PRZP, Pyrazolidine.H+, kevo NG3C51 OG312 313.22 1.3754 ! R1A, by ac_aa NG3C51 OG3C51 215.70 1.4528 ! 143, by ac_aa NG3C51 HGP1 450.00 1.0180 ! PRLD, pyrrolidine; 2PRL, 2-pyrroline, kevo NG3N1 NG3N1 355.00 1.4000 ! HDZN, hydrazine, ed NG3N1 HGP1 437.00 1.0100 ! HDZN, hydrazine, ed NG3P0 OG311 245.00 1.4000 ! TMAOP, Hydroxy(trimethyl)Ammonium, xxwy NG3P0 OG312 310.00 1.4000 ! TMAO, trimethylamine N-oxide, xxwy & ejd NG3P1 HGP2 403.00 1.0400 ! PROT new stretch and bend; methylammonium (KK 03/10/92) NG3P2 HGP2 460.00 1.0060 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG3P3 HGP2 403.00 1.0400 ! PROT new stretch and bend; methylammonium (KK 03/10/92) OG2D2 BG201 310.00 1.3500 ! BORN,BONN,BONB,BNNB,BONE,BNNE Boronic acid, sr OG2P1 PG0 580.00 1.4800 ! MP_0 reorganization, kevo OG2P1 PG1 500.00 1.5100 ! MP_1 reorganization, kevo OG2P1 PG2 400.00 1.5200 ! MP_2 reorganization, kevo OG2P1 SG3O1 540.00 1.4480 ! LIPID methylsulfate OG2P1 SG3O2 630.00 1.4400 ! DMSN, dimethyl sulfone; MSAM, methanesulfonamide and other sulfonamides; compromise between crystal and mp2; xxwy & xhe OG2P1 SG3O3 540.00 1.5300 ! DMSO, dimethylsulfoxide (ML Strader, et al.JPC2002_A106_1074), sz OG2S1 PG2 578.00 1.4770 ! mono-thio S-P bond modulated oxygen OG301 OG311 166.80 1.5130 ! TOX 2CO, by ac_aa OG301 SG301 235.03 1.6857 ! 2CO, by ac_aa OG303 PG0 230.00 1.6100 ! MP_0 reorganization, kevo OG303 PG1 190.00 1.6500 ! MP_1 reorganization, kevo OG303 PG2 150.00 1.6550 ! MP_2 reorganization, kevo OG303 SG3O1 250.00 1.5750 ! LIPID methylsulfate OG303 SG3O2 235.00 1.6000 ! MMST, methyl methanesulfonate, (org 1.640) compromise between crystal and mp2, xxwy OG304 PG0 330.00 1.6750 ! mono-thio S-P bond OG304 PG1 330.00 1.6750 ! PPI1, PPI2, METP reorganization, kevo ! pulls against attraction OG304 PG2 300.00 1.7150 ! PPI1, METP reorganization, kevo ! pulls against very strong attraction OG311 PG0 237.00 1.5800 ! NA MP_1, ADM Jr. !Reorganization:MP_0 RE-OPTIMIZE! OG311 PG1 237.00 1.6100 ! MP_1 reorganization, kevo OG311 PG2 237.00 1.6100 ! from OG311 PG1, PENALTY= 10 CSPP OG311 SG301 253.58 1.7016 ! CSO, by ac_aa OG311 BG201 245.00 1.4500 ! BORO,BORN,BORB,BONB,BORE,BONE Boronic acid, sr OG311 HGP1 545.00 0.9600 ! PROT EMB 11/21/89 methanol vib fit; og tested on MeOH EtOH,... OG312 SG301 309.08 1.6221 ! CSX, by ac_aa OG3C51 BG201 350.00 1.4350 ! BICB, Boronic acid, sr PG0 SG2P1 260.40 1.9953 ! mono-thio S-P bond PG0 SG2P2 260.40 1.9953 ! di-thio S-P bond PG2 SG2P1 260.40 1.9953 ! mono-thio S-P bond PG2 SG2P2 258.90 1.9953 ! di-thio S-P bond SG301 SG301 173.00 2.0290 ! PROT improved CSSC torsion in DMDS 5/15/92 (FL) SG301 SG311 196.02 2.0694 ! CSS, by ac_aa SG301 SG3O1 102.28 2.1784 ! CSU, by ac_aa SG311 HGP3 275.00 1.3250 ! PROT methanethiol pure solvent, adm jr., 6/22/92 FGP1 ALG1 205.00 1.7260 ! aluminum tetrafluoride, ALF4, w/UB !LPH CLGR1 0.00 0.0000 ! aromatic halogen to lone pair !LPH BRGR1 0.00 0.0000 ! aromatic halogen to lone pair !LPH IGR1 0.00 0.0000 ! aromatic halogen to lone pair ANGLES CG2R51 CG1N1 NG1T1 40.00 180.00 ! DCG, yxu, RNA CG2R61 CG1N1 NG1T1 40.00 180.00 ! 3CYP, 3-Cyanopyridine (PYRIDINE pyr-CN), yin CG321 CG1N1 NG1T1 21.20 180.00 ! CYU, from CG331 CG1N1 NG1T1, yxu, RNA CG331 CG1N1 NG1T1 21.20 180.00 ! ACN, acetonitrile, kevo NG1T1 CG1N1 SG311 40.70 179.93 ! XCN, by ac_aa CG1T1 CG1T1 CG331 19.00 180.00 ! 2BTY, 2-butyne, kevo CG1T2 CG1T1 CG2D1 11.00 180.00 ! BEYN, pchat CG1T2 CG1T1 CG321 11.00 180.00 ! BUTY , PNTY, HPTY, HXYN,OCTY , pchat CG1T2 CG1T1 CG331 11.00 180.00 ! PRPY, propyne, kevo CG1T1 CG1T2 HGPAM1 8.00 180.00 ! PRPY, propyne, xxwy & kevo CG25C1 CG251O CG2R53 40.00 125.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy CG25C1 CG251O NG2R53 40.00 124.00 ! OIHY, 5-(oxindol-3-ylidene)hydantoin, complete ring system, xxwy CG25C1 CG251O SG311 40.00 124.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy CG2DC1 CG251O CG2R53 40.00 119.00 ! from CG2DC3 CG251O CG2R53, PENALTY= 3.5 CRQ SWG CRF CRO PIA GYS CH6 CR2 DYG NRQ CG2DC1 CG251O NG2R50 43.06 122.22 ! NRQ DYG, by ac_aa CG2DC3 CG251O CG2R53 40.00 119.00 ! MRDN, methylidene rhodanine, kevo & xxwy CG2DC3 CG251O NG2R50 40.12 133.18 ! MDO, by ac_aa CG2DC3 CG251O NG2R53 40.00 130.00 ! MHYO, 5-methylenehydantoin, xxwy CG2DC3 CG251O SG311 40.00 130.00 ! MRDN, methylidene rhodanine, kevo & xxwy CG2R53 CG251O NG2R50 118.02 110.35 ! NRQ DYG MDO, by ac_aa CG2R53 CG251O NG2R53 116.00 111.00 ! MHYO, 5-methylenehydantoin, xxwy CG2R53 CG251O SG311 110.00 111.00 ! MRDN, methylidene rhodanine, kevo & xxwy CG25C2 CG252O CG2R53 40.00 125.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy CG25C2 CG252O NG2R53 40.00 124.00 ! OIHY, 5-(oxindol-3-ylidene)hydantoin, complete ring system, xxwy CG25C2 CG252O SG311 40.00 124.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy CG2DC2 CG252O CG2R53 40.00 119.00 ! from CG2DC3 CG251O CG2R53, PENALTY= 3.5 CRQ SWG CRF CRO PIA GYS CH6 CR2 DYG NRQ CG2DC2 CG252O NG2R50 43.06 122.22 ! NRQ DYG, by ac_aa CG2DC3 CG252O CG2R53 40.00 119.00 ! MRDN, methylidene rhodanine, kevo & xxwy CG2DC3 CG252O NG2R50 40.12 133.18 ! MDO, by ac_aa CG2DC3 CG252O NG2R53 40.00 130.00 ! MHYO, 5-methylenehydantoin, xxwy CG2DC3 CG252O SG311 40.00 130.00 ! MRDN, methylidene rhodanine, kevo & xxwy CG2R53 CG252O NG2R50 118.02 110.35 ! NRQ DYG MDO, by ac_aa CG2R53 CG252O NG2R53 116.00 111.00 ! MHYO, 5-methylenehydantoin, xxwy CG2R53 CG252O SG311 110.00 111.00 ! MRDN, methylidene rhodanine, kevo & xxwy CG251O CG25C1 CG2R53 33.00 113.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy CG251O CG25C1 CG2RC0 33.00 131.50 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy CG2DC3 CG25C1 CG2R53 33.00 115.50 ! MEOI, methyleneoxindole, kevo & xxwy CG2DC3 CG25C1 CG2RC0 33.00 130.00 ! MEOI, methyleneoxindole, kevo & xxwy CG2R53 CG25C1 CG2RC0 45.00 114.50 ! MEOI, methyleneoxindole, kevo & xxwy CG252O CG25C2 CG2R53 33.00 113.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy CG252O CG25C2 CG2RC0 33.00 131.50 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy CG2DC3 CG25C2 CG2R53 33.00 115.50 ! MEOI, methyleneoxindole, kevo & xxwy CG2DC3 CG25C2 CG2RC0 33.00 130.00 ! MEOI, methyleneoxindole, kevo & xxwy CG2R53 CG25C2 CG2RC0 45.00 114.50 ! MEOI, methyleneoxindole, kevo & xxwy CG1T1 CG2D1 CG2D2 48.00 126.00 ! BEYN, pchat CG1T1 CG2D1 HGA4 40.00 116.00 ! BEYN, pchat CG2D1 CG2D1 CG301 48.00 123.50 ! CHOLEST cholesterol CG2D1 CG2D1 CG311 48.00 123.50 ! from CG2D1 CG2D1 CG321, PENALTY= 0.6 ACZ CG2D1 CG2D1 CG314 42.24 121.96 ! ACZ, by ac_aa CG2D1 CG2D1 CG321 48.00 123.50 ! LIPID 2-butene, yin,adm jr., 12/95 CG2D1 CG2D1 CG324 39.00 122.50 ! IAU, yxu, RNA CG2D1 CG2D1 CG331 48.00 123.50 ! LIPID 2-butene, yin,adm jr., 12/95 CG2D1 CG2D1 HGA4 52.00 119.50 ! LIPID 2-butene, yin,adm jr., 12/95 CG2D1O CG2D1 CG321 40.00 127.50 ! PY01, 4h-pyran CG2D1O CG2D1 HGA4 52.00 119.50 ! PY01, 4h-pyran CG2D2 CG2D1 CG321 48.00 126.00 ! LIPID 1-butene; propene, yin,adm jr., 12/95 CG2D2 CG2D1 CG331 47.00 125.20 ! LIPID propene, yin,adm jr., 12/95 CG2D2 CG2D1 HGA4 42.00 118.00 ! LIPID propene, yin,adm jr., 12/95 CG2D2O CG2D1 CG321 40.00 127.50 ! PY01, 4h-pyran CG2D2O CG2D1 HGA4 52.00 119.50 ! PY01, 4h-pyran CG301 CG2D1 CG321 50.00 113.00 ! CHOLEST cholesterol CG301 CG2D1 CG331 48.00 123.50 ! RETINOL TMCH CG311 CG2D1 HGA4 40.00 116.00 ! from CG321 CG2D1 HGA4, PENALTY= 0.6 ACZ CG314 CG2D1 HGA4 35.36 115.83 ! ACZ, by ac_aa CG321 CG2D1 CG331 48.00 123.50 ! RETINOL TMCH CG321 CG2D1 HGA4 40.00 116.00 ! LIPID 1-butene; propene, yin,adm jr., 12/95 CG324 CG2D1 HGA4 37.00 118.00 ! IAU, yxu, RNA CG331 CG2D1 CG331 55.00 119.00 ! IAU, yxu, RNA CG331 CG2D1 NG2D1 80.00 123.00 ! RETINOL SCH1, Schiff's base, deprotonated, adjusted for improper, xxwy CG331 CG2D1 NG2P1 47.00 125.60 ! RETINOL SCH2, Schiff's base, protonated, adjusted for improper, xxwy CG331 CG2D1 HGA4 22.00 117.00 ! LIPID propene, yin,adm jr., 12/95 CG331 CG2D1 HGR52 42.00 120.40 ! RETINOL SCH2, Schiff's base, protonated NG2D1 CG2D1 HGA4 49.00 119.50 ! RETINOL SCH1, Schiff's base, deprotonated, adjusted for improper, xxwy NG2P1 CG2D1 HGR52 39.00 114.00 ! RETINOL SCH2, Schiff's base, protonated, adjusted for improper, xxwy CG2D1 CG2D1O NG301 60.00 122.00 ! NADH, NDPH; Kenno: reverted to nadh/ppi, jjp1/adm jr. 7/95 CG2D1 CG2D1O NG311 60.00 122.00 ! NICH; Kenno: reverted to nadh/ppi, jjp1/adm jr. 7/95 CG2D1 CG2D1O OG3R60 40.00 126.00 ! PY01, 4h-pyran, maintain 360 around apex angle CG2D1 CG2D1O HGA4 52.00 122.00 ! PY01, 4h-pyran CG2D2 CG2D1O NG321 80.00 128.00 ! AMET, ethenamine; mp2-geom, molvib; pram CG2D2 CG2D1O OG301 65.00 123.50 ! MOET, Methoxyethene, xxwy CG2D2 CG2D1O HGA4 44.00 121.00 ! MOET, Methoxyethene, xxwy CG2DC1 CG2D1O CG2O1 48.04 117.50 ! DYAP, by ac_aa CG2DC1 CG2D1O CG2O5 60.00 108.06 ! TPQ, by ac_aa CG2DC1 CG2D1O NG2D1 90.00 125.00 ! ABSB, amide base, sr CG2DC1 CG2D1O NG2S1 60.51 120.74 ! DYAP, by ac_aa CG2DC1 CG2D1O NG301 60.00 122.00 ! NADH, NDPH; Kenno: reverted to nadh/ppi, jjp1/adm jr. 7/95 CG2DC1 CG2D1O NG311 60.00 122.00 ! NICH; Kenno: reverted to nadh/ppi, jjp1/adm jr. 7/95 CG2DC1 CG2D1O OG301 56.00 124.50 ! MOBU, 1-Methoxy-1,3-butadiene, xxwy CG2DC1 CG2D1O OG311 56.00 124.50 ! from CG2DC1 CG2D1O OG301, PENALTY= 5 TPQP CG2DC1 CG2D1O OG312 53.46 137.91 ! TPQ, by ac_aa CG2DC1 CG2D1O OG3R60 40.00 128.00 ! PY02, 2h-pyran CG2DC1 CG2D1O HGA4 42.00 120.00 ! PY02, 2h-pyran CG2O1 CG2D1O NG2S1 78.65 120.66 ! DYAP, by ac_aa CG2O5 CG2D1O OG311 68.61 111.88 ! TPQP, by ac_aa CG2O5 CG2D1O OG312 66.59 120.73 ! TPQ, by ac_aa CG331 CG2D1O NG2D1 76.16 121.17 ! FZN, by ac_aa CG331 CG2D1O SG311 35.66 117.28 ! FZN, by ac_aa NG2D1 CG2D1O SG311 72.60 119.56 ! FZN, by ac_aa NG2D1 CG2D1O HGA4 49.00 119.50 ! ABSB, amide base, sr NG301 CG2D1O HGA4 42.00 119.00 ! NADH, NDPH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 NG311 CG2D1O HGA4 42.00 119.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 NG321 CG2D1O HGA4 30.00 113.00 ! AMET, ethenamine; mp2-geom, molvib; pram OG301 CG2D1O HGA4 30.00 115.50 ! MOET, Methoxyethene, xxwy OG3R60 CG2D1O HGA4 30.00 112.00 ! PY01, 4h-pyran CG2D1 CG2D2 HGA5 45.00 120.50 ! LIPID propene, yin,adm jr., 12/95 CG2D1O CG2D2 HGA5 35.00 120.50 ! MOET, Methoxyethene, xxwy CG2D2 CG2D2 HGA5 55.50 120.50 ! LIPID ethene, yin,adm jr., 12/95 CG2D2O CG2D2 HGA5 35.00 120.50 ! MOET, Methoxyethene, xxwy HGA5 CG2D2 HGA5 19.00 119.00 ! LIPID propene, yin,adm jr., 12/95 CG2D1 CG2D2O NG301 60.00 122.00 ! NADH, NDPH; Kenno: reverted to nadh/ppi, jjp1/adm jr. 7/95 CG2D1 CG2D2O NG311 60.00 122.00 ! NICH; Kenno: reverted to nadh/ppi, jjp1/adm jr. 7/95 CG2D1 CG2D2O OG3R60 40.00 126.00 ! PY01, 4h-pyran, maintain 360 around apex angle CG2D1 CG2D2O HGA4 52.00 122.00 ! PY01, 4h-pyran CG2D2 CG2D2O NG321 80.00 128.00 ! AMET, ethenamine; mp2-geom, molvib; pram CG2D2 CG2D2O OG301 65.00 123.50 ! MOET, Methoxyethene, xxwy CG2D2 CG2D2O HGA4 44.00 121.00 ! MOET, Methoxyethene, xxwy CG2DC2 CG2D2O CG2O1 48.04 117.50 ! DYAP, by ac_aa CG2DC2 CG2D2O CG2O5 60.00 108.06 ! TPQ, by ac_aa CG2DC2 CG2D2O NG2D1 90.00 125.00 ! ABSB, amide base, sr CG2DC2 CG2D2O NG2S1 60.51 120.74 ! DYAP, by ac_aa CG2DC2 CG2D2O NG301 60.00 122.00 ! NADH, NDPH; Kenno: reverted to nadh/ppi, jjp1/adm jr. 7/95 CG2DC2 CG2D2O NG311 60.00 122.00 ! NICH; Kenno: reverted to nadh/ppi, jjp1/adm jr. 7/95 CG2DC2 CG2D2O OG301 56.00 124.50 ! MOBU, 1-Methoxy-1,3-butadiene, xxwy CG2DC2 CG2D2O OG311 56.00 124.50 ! from CG2DC1 CG2D1O OG301, PENALTY= 5 TPQP CG2DC2 CG2D2O OG312 53.46 137.91 ! TPQ, by ac_aa CG2DC2 CG2D2O OG3R60 40.00 128.00 ! PY02, 2h-pyran CG2DC2 CG2D2O HGA4 42.00 120.00 ! PY02, 2h-pyran CG2O1 CG2D2O NG2S1 78.65 120.66 ! DYAP, by ac_aa CG2O5 CG2D2O OG311 68.61 111.88 ! TPQP, by ac_aa CG2O5 CG2D2O OG312 66.59 120.73 ! TPQ, by ac_aa CG331 CG2D2O NG2D1 76.16 121.17 ! FZN, by ac_aa CG331 CG2D2O SG311 35.66 117.28 ! FZN, by ac_aa NG2D1 CG2D2O SG311 72.60 119.56 ! FZN, by ac_aa NG2D1 CG2D2O HGA4 49.00 119.50 ! ABSB, amide base, sr NG301 CG2D2O HGA4 42.00 119.00 ! NADH, NDPH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 NG311 CG2D2O HGA4 42.00 119.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 NG321 CG2D2O HGA4 30.00 113.00 ! AMET, ethenamine; mp2-geom, molvib; pram OG301 CG2D2O HGA4 30.00 115.50 ! MOET, Methoxyethene, xxwy OG3R60 CG2D2O HGA4 30.00 112.00 ! PY01, 4h-pyran CG251O CG2DC1 CG2R51 29.00 122.00 ! SWG, by ac_aa CG251O CG2DC1 CG2R61 29.60 110.07 ! XYG, by ac_aa CG251O CG2DC1 CG331 44.28 118.45 ! DYG NRQ, by ac_aa CG251O CG2DC1 HGA4 30.20 116.19 ! NRQ DYG, by ac_aa CG2D1O CG2DC1 CG2DC2 48.00 120.00 ! PY02, 2h-pyran CG2D1O CG2DC1 CG2O1 65.00 113.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 5.0 107.8 but that's too unlikely ==> re-optimize CG2D1O CG2DC1 CG2O2 65.00 113.00 ! from CG2D1O CG2DC1 CG2O1, PENALTY= 2.5 DYA CG2D1O CG2DC1 CG2O3 48.00 123.50 ! from CG2DC1 CG2DC1 CG2O3, PENALTY= 3.5 DYA CG2D1O CG2DC1 CG2O5 65.00 113.00 ! from CG2D1O CG2DC1 CG2O1, PENALTY= 3 TPQ TPQP CG2D1O CG2DC1 CG321 43.50 126.50 ! NICH; Kenno: nadh/ppi, jjp1/adm jr. 7/95 says 43.50 128.00 but that's unlikely ==> re-optimize CG2D1O CG2DC1 CG331 43.50 126.50 ! from CG2D1O CG2DC1 CG321, sm071 CG2D1O CG2DC1 HGA4 42.00 122.00 ! PY02, 2h-pyran CG2DC1 CG2DC1 CG2DC2 48.00 123.00 ! RETINOL 13DP, Pentadiene @@@@@ Kenno: 123.5-->123.0 @@@@@ CG2DC1 CG2DC1 CG2O1 48.00 123.50 ! RETINOL CROT CG2DC1 CG2DC1 CG2O3 48.00 123.50 ! RETINOL PRAC CG2DC1 CG2DC1 CG2O4 60.00 120.00 ! RETINOL RTAL unmodified CG2DC1 CG2DC1 CG2O5 60.00 120.00 ! from CG2DC1 CG2DC1 CG2O4, PENALTY= 0.5 TPQ TPQP TRQ CG2DC1 CG2DC1 CG2R51 28.97 120.92 ! TRQ, by ac_aa CG2DC1 CG2DC1 CG2R61 29.00 122.00 ! from CG2DC3 CG2DC1 CG2R61, PENALTY= 3.5 STYA CG2DC1 CG2DC1 CG301 48.00 123.50 ! RETINOL MECH CG2DC1 CG2DC1 CG321 48.00 123.50 ! RETINOL MECH CG2DC1 CG2DC1 CG331 48.00 123.50 ! RETINOL BTE2, 2-butene CG2DC1 CG2DC1 HGA4 42.00 119.00 ! RETINOL BTE2, 2-butene CG2DC2 CG2DC1 CG2DC2 46.66 122.96 ! CR8D, by ac_aa CG2DC2 CG2DC1 CG2DC3 48.00 123.50 ! RETINOL 13DB, 1,3-Butadiene CG2DC2 CG2DC1 CG2O5 48.16 121.57 ! sb_ot 2021, from CG2O5 CG2DC2 CG2DC1 CG2DC2 CG2DC1 CG301 48.00 123.50 ! RETINOL MECH CG2DC2 CG2DC1 CG331 48.00 113.00 ! RETINOL DMB1, 2-methyl-1,3-butadiene CG2DC2 CG2DC1 NG2D1 56.17 121.53 ! sb_ot 2021, from CG2DC1 CG2DC2 NG2D1 CG2DC2 CG2DC1 NG2P1 40.00 125.60 ! RETINOL SCH3, Schiff's base, protonated CG2DC2 CG2DC1 HGA4 42.00 118.00 ! RETINOL 13DB, 1,3-Butadiene CG2DC2 CG2DC1 HGR52 42.00 120.40 ! RETINOL SCH3, Schiff's base, protonated CG2DC3 CG2DC1 CG2O3 40.00 119.00 35.00 2.5267 ! RETINOL PRAC CG2DC3 CG2DC1 CG2O4 60.00 120.00 ! RETINOL PRAL unmodified CG2DC3 CG2DC1 CG2O5 35.00 118.60 ! BEON, butenone, kevo CG2DC3 CG2DC1 CG2R51 29.00 122.00 ! from CG2DC3 CG2DC1 CG2R61, PENALTY= 8.5 SWG CG2DC3 CG2DC1 CG2R61 29.00 122.00 ! STYR, styrene, xxwy & oashi CG2DC3 CG2DC1 CG321 48.00 123.50 ! from CG2DC3 CG2DC2 CG331, PENALTY= 0.9 2NP CG2DC3 CG2DC1 CG331 48.00 123.50 ! RETINOL DMB1, 2-methyl-1,3-butadiene CG2DC3 CG2DC1 HGA4 42.00 118.00 ! RETINOL 13DB, 1,3-Butadiene CG2O1 CG2DC1 CG321 65.00 123.50 ! NICH; Kenno: nadh/ppi, jjp1/adm jr. 7/95 says 125.0 124.2 but that's unlikely ==> re-optimize CG2O1 CG2DC1 HGA4 52.00 119.50 ! RETINOL CROT CG2O2 CG2DC1 HGA4 32.00 122.00 ! from CG2O4 CG2DC2 HGA4, PENALTY= 1.5 DYA CG2O3 CG2DC1 CG321 65.00 123.50 ! from CG2O1 CG2DC1 CG321, PENALTY= 7.5 2NP CG2O3 CG2DC1 CG331 65.00 123.50 ! from CG2O1 CG2DC2 CG321, penalty= 8.4 KPI MCL CG2O3 CG2DC1 NG2D1 32.59 129.03 ! MCL, by ac_aa CG2O3 CG2DC1 HGA4 52.00 119.50 ! RETINOL PRAC CG2O4 CG2DC1 HGA4 32.00 122.00 ! RETINOL RTAL unmodified CG2O5 CG2DC1 CG321 65.00 123.50 ! from CG2O1 CG2DC2 CG321, PENALTY= 3 TPQ TPQP CG2O5 CG2DC1 NG2D1 60.47 114.69 ! sb_ot 2021, from CG2O5 CG2DC2 NG2D1 CG2O5 CG2DC1 HGA4 32.00 123.40 ! BEON, butenone, kevo CG2R51 CG2DC1 HGA4 32.00 120.00 ! 23 , from CG2R61 CG2DC1 HGA4, penalty= 8.5 TQQ TRQ SWG CRF CR8D CG2R53 CG2DC1 CG321 48.44 127.34 ! from CG331 CG2DC1 CG2R53, CRQ CG2R53 CG2DC1 CG331 48.44 127.34 ! NRQ, by ac_aa CG2R53 CG2DC1 NG2D1 56.00 117.00 ! from CG2R61 CG2DC1 NG2D1, PENALTY= 8.5 CRQ XYG NRQ CG2R61 CG2DC1 NG2D1 56.00 117.00 ! HDZ1b, hydrazone model cmpd 1b, kevo CG2R61 CG2DC1 HGA4 32.00 120.00 ! HDZ1b, hydrazone model cmpd 1b; STYR, styrene; kevo, xxwy, oashi CG321 CG2DC1 CG331 48.00 123.50 ! RETINOL MECH CG321 CG2DC1 NG2D1 55.35 142.24 ! from NG2D1 CG2DC1 CG331, CRQ CG321 CG2DC1 HGA4 40.00 116.00 ! RETINOL PROL CG331 CG2DC1 CG331 47.00 113.00 ! RETINOL DMP1, 4-methyl-1,3-pentadiene CG331 CG2DC1 NG2D1 55.35 142.24 ! MCL, by ac_aa CG331 CG2DC1 HGA4 42.00 117.50 ! RETINOL BTE2, 2-butene NG2D1 CG2DC1 HGA4 38.00 123.00 ! HDZ1b, hydrazone model cmpd 1b, kevo NG2P1 CG2DC1 HGR52 38.00 114.00 ! RETINOL SCH2, Schiff's base, protonated CG252O CG2DC2 CG2R51 29.00 122.00 ! SWG, by ac_aa CG252O CG2DC2 CG2R61 29.60 110.07 ! XYG, by ac_aa CG252O CG2DC2 CG331 44.28 118.45 ! DYG NRQ, by ac_aa CG252O CG2DC2 HGA4 30.20 116.19 ! NRQ DYG, by ac_aa CG2D2O CG2DC2 CG2DC1 48.00 120.00 ! PY02, 2h-pyran CG2D2O CG2DC2 CG2O1 65.00 113.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 5.0 107.8 but that's too unlikely ==> re-optimize CG2D2O CG2DC2 CG2O2 65.00 113.00 ! from CG2D1O CG2DC1 CG2O1, PENALTY= 2.5 DYA CG2D2O CG2DC2 CG2O3 48.00 123.50 ! from CG2DC1 CG2DC1 CG2O3, PENALTY= 3.5 DYA CG2D2O CG2DC2 CG2O5 65.00 113.00 ! from CG2D1O CG2DC1 CG2O1, PENALTY= 3 TPQ TPQP CG2D2O CG2DC2 CG321 43.50 126.50 ! NICH; Kenno: nadh/ppi, jjp1/adm jr. 7/95 says 43.50 128.00 but that's unlikely ==> re-optimize CG2D2O CG2DC2 CG331 43.50 126.50 ! from CG2D1O CG2DC1 CG321, sm071 CG2D2O CG2DC2 HGA4 42.00 122.00 ! PY02, 2h-pyran CG2DC1 CG2DC2 CG2DC1 46.66 122.96 ! CR8D, by ac_aa CG2DC1 CG2DC2 CG2DC2 48.00 123.00 ! RETINOL 13DP, Pentadiene @@@@@ Kenno: 123.5-->123.0 @@@@@ CG2DC1 CG2DC2 CG2DC3 48.00 123.50 ! RETINOL 13DB, 1,3-Butadiene CG2DC1 CG2DC2 CG2O5 48.16 121.57 ! sb_ot 2021, from CG2O5 CG2DC2 CG2DC1 CG2DC1 CG2DC2 CG301 48.00 123.50 ! RETINOL MECH CG2DC1 CG2DC2 CG331 48.00 113.00 ! RETINOL DMB1, 2-methyl-1,3-butadiene CG2DC1 CG2DC2 NG2D1 56.17 121.53 ! sb_ot 2021, from CG2DC1 CG2DC2 NG2D1 CG2DC1 CG2DC2 NG2P1 40.00 125.60 ! RETINOL SCH3, Schiff's base, protonated CG2DC1 CG2DC2 HGA4 42.00 118.00 ! RETINOL 13DB, 1,3-Butadiene CG2DC1 CG2DC2 HGR52 42.00 120.40 ! RETINOL SCH3, Schiff's base, protonated CG2DC2 CG2DC2 CG2O1 48.00 123.50 ! RETINOL CROT CG2DC2 CG2DC2 CG2O3 48.00 123.50 ! RETINOL PRAC CG2DC2 CG2DC2 CG2O4 60.00 120.00 ! RETINOL RTAL unmodified CG2DC2 CG2DC2 CG2O5 60.00 120.00 ! from CG2DC1 CG2DC1 CG2O4, PENALTY= 0.5 TPQ TPQP TRQ CG2DC2 CG2DC2 CG2R51 28.97 120.92 ! TRQ, by ac_aa CG2DC2 CG2DC2 CG2R61 29.00 122.00 ! from CG2DC3 CG2DC1 CG2R61, PENALTY= 3.5 STYA CG2DC2 CG2DC2 CG301 48.00 123.50 ! RETINOL MECH CG2DC2 CG2DC2 CG321 48.00 123.50 ! RETINOL MECH CG2DC2 CG2DC2 CG331 48.00 123.50 ! RETINOL BTE2, 2-butene CG2DC2 CG2DC2 HGA4 42.00 119.00 ! RETINOL BTE2, 2-butene CG2DC3 CG2DC2 CG2O3 40.00 119.00 35.00 2.5267 ! RETINOL PRAC CG2DC3 CG2DC2 CG2O4 60.00 120.00 ! RETINOL PRAL unmodified CG2DC3 CG2DC2 CG2O5 35.00 118.60 ! BEON, butenone, kevo CG2DC3 CG2DC2 CG2R51 29.00 122.00 ! from CG2DC3 CG2DC1 CG2R61, PENALTY= 8.5 SWG CG2DC3 CG2DC2 CG2R61 29.00 122.00 ! STYR, styrene, xxwy & oashi CG2DC3 CG2DC2 CG321 48.00 123.50 ! from CG2DC3 CG2DC2 CG331, PENALTY= 0.9 2NP CG2DC3 CG2DC2 CG331 48.00 123.50 ! RETINOL DMB1, 2-methyl-1,3-butadiene CG2DC3 CG2DC2 HGA4 42.00 118.00 ! RETINOL 13DB, 1,3-Butadiene CG2O1 CG2DC2 CG321 65.00 123.50 ! NICH; Kenno: nadh/ppi, jjp1/adm jr. 7/95 says 125.0 124.2 but that's unlikely ==> re-optimize CG2O1 CG2DC2 HGA4 52.00 119.50 ! RETINOL CROT CG2O2 CG2DC2 HGA4 32.00 122.00 ! from CG2O4 CG2DC2 HGA4, PENALTY= 1.5 DYA CG2O3 CG2DC2 CG321 65.00 123.50 ! from CG2O1 CG2DC1 CG321, PENALTY= 7.5 2NP CG2O3 CG2DC2 CG331 65.00 123.50 ! from CG2O1 CG2DC2 CG321, penalty= 8.4 KPI MCL CG2O3 CG2DC2 NG2D1 32.59 129.03 ! MCL, by ac_aa CG2O3 CG2DC2 HGA4 52.00 119.50 ! RETINOL PRAC CG2O4 CG2DC2 HGA4 32.00 122.00 ! RETINOL RTAL unmodified CG2O5 CG2DC2 CG321 65.00 123.50 ! from CG2O1 CG2DC2 CG321, PENALTY= 3 TPQ TPQP CG2O5 CG2DC2 NG2D1 60.47 114.69 ! sb_ot 2021, from CG2O5 CG2DC2 NG2D1 CG2O5 CG2DC2 HGA4 32.00 123.40 ! BEON, butenone, kevo CG2R51 CG2DC2 HGA4 32.00 120.00 ! 23 , from CG2R61 CG2DC1 HGA4, penalty= 8.5 TQQ TRQ SWG CRF CR8D CG2R53 CG2DC2 CG321 48.44 127.34 ! from CG331 CG2DC1 CG2R53, CRQ CG2R53 CG2DC2 CG331 48.44 127.34 ! NRQ, by ac_aa CG2R53 CG2DC2 NG2D1 56.00 117.00 ! from CG2R61 CG2DC1 NG2D1, PENALTY= 8.5 CRQ XYG NRQ CG2R61 CG2DC2 NG2D1 56.00 117.00 ! HDZ1b, hydrazone model cmpd 1b, kevo CG2R61 CG2DC2 HGA4 32.00 120.00 ! HDZ1b, hydrazone model cmpd 1b; STYR, styrene; kevo, xxwy, oashi CG321 CG2DC2 CG331 48.00 123.50 ! RETINOL MECH CG321 CG2DC2 NG2D1 55.35 142.24 ! from NG2D1 CG2DC1 CG331, CRQ CG321 CG2DC2 HGA4 40.00 116.00 ! RETINOL PROL CG331 CG2DC2 CG331 47.00 113.00 ! RETINOL DMP1, 4-methyl-1,3-pentadiene CG331 CG2DC2 NG2D1 55.35 142.24 ! MCL, by ac_aa CG331 CG2DC2 HGA4 42.00 117.50 ! RETINOL BTE2, 2-butene NG2D1 CG2DC2 HGA4 38.00 123.00 ! HDZ1b, hydrazone model cmpd 1b, kevo NG2P1 CG2DC2 HGR52 38.00 114.00 ! RETINOL SCH2, Schiff's base, protonated CG251O CG2DC3 HGA5 35.00 120.50 ! MRDN, methylidene rhodanine, kevo & xxwy CG252O CG2DC3 HGA5 35.00 120.50 ! MRDN, methylidene rhodanine, kevo & xxwy CG25C1 CG2DC3 HGA5 45.00 120.50 ! MEOI, methyleneoxindole; from RETINOL 13DB, 1,3-Butadiene (re-optimize); kevo CG25C2 CG2DC3 HGA5 45.00 120.50 ! MEOI, methyleneoxindole; from RETINOL 13DB, 1,3-Butadiene (re-optimize); kevo CG2DC1 CG2DC3 HGA5 45.00 120.50 ! RETINOL 13DB, 1,3-Butadiene CG2DC2 CG2DC3 HGA5 45.00 120.50 ! RETINOL 13DB, 1,3-Butadiene HGA5 CG2DC3 HGA5 19.00 119.00 ! RETINOL 13DB, 1,3-Butadiene NG2D1 CG2N1 NG311 50.00 125.00 ! MGU2, methylguanidine2 NG2D1 CG2N1 NG321 100.00 125.00 ! MGU1, methylguanidine; MGU2, methylguanidine2 NG2P1 CG2N1 NG2P1 52.00 120.00 90.00 2.36420 ! PROT changed from 60.0/120.3 for guanidinium (KK) NG311 CG2N1 NG321 50.00 113.00 ! MGU2, methylguanidine2 kevo: sum=363 (deliberate) NG321 CG2N1 NG321 75.00 113.00 ! MGU1, methylguanidine kevo: sum=363 (deliberate) CG2R51 CG2N2 NG2P1 63.00 118.50 ! RCG, yxu, RNA CG2R61 CG2N2 NG2P1 80.00 118.50 ! BAMI, benzamidinium, mp2 geom & movib, pram CG331 CG2N2 NG2P1 52.00 118.50 ! AMDN, amidinium, mp2 geom, pram NG2D1 CG2N2 NG2D1 70.00 132.00 ! ABSB, amide base, sr NG2D1 CG2N2 NG321 85.00 127.00 ! MT2A, fylin NG2D1 CG2N2 SG311 37.00 116.40 ! MT2A, fylin NG2P1 CG2N2 NG2P1 52.00 123.00 90.00 2.36420 ! AMDN, amidinium, mp2 geom & movib, pram NG321 CG2N2 SG311 56.00 116.60 ! MT2A, fylin CG2D1O CG2O1 NG2S1 80.00 116.50 ! from CG2DC1 CG2O1 NG2S1, PENALTY= 3.5 DYA CG2D1O CG2O1 OG2D1 80.00 122.50 ! from CG2DC1 CG2O1 OG2D1, PENALTY= 3.5 DYA CG2D2O CG2O1 NG2S1 80.00 116.50 ! from CG2DC1 CG2O1 NG2S1, PENALTY= 3.5 DYA CG2D2O CG2O1 OG2D1 80.00 122.50 ! from CG2DC1 CG2O1 OG2D1, PENALTY= 3.5 DYA CG2DC1 CG2O1 NG2D1 100.00 107.50 ! ABSB, amide base, sr CG2DC1 CG2O1 NG2S1 80.00 116.50 ! RETINOL CROT CG2DC1 CG2O1 NG2S2 85.00 113.00 80.0 2.46 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 CG2DC1 CG2O1 OG2D1 80.00 122.50 ! RETINOL CROT CG2DC2 CG2O1 NG2D1 100.00 107.50 ! ABSB, amide base, sr CG2DC2 CG2O1 NG2S1 80.00 116.50 ! RETINOL CROT CG2DC2 CG2O1 NG2S2 85.00 113.00 80.0 2.46 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 CG2DC2 CG2O1 OG2D1 80.00 122.50 ! RETINOL CROT CG2R51 CG2O1 NG2S1 52.00 115.50 ! INCA model for D3R, xxwy CG2R51 CG2O1 OG2D1 45.00 122.00 ! INCA model for D3R, xxwy CG2R61 CG2O1 NG2D1 80.00 117.00 ! ABBM, amide base, sr CG2R61 CG2O1 NG2S1 80.00 116.50 ! HDZ2, hydrazone model cmpd 2 CG2R61 CG2O1 NG2S2 50.00 110.23 ! 3NAP, nicotamide (PYRIDINE pyr-CONH2), yin CG2R61 CG2O1 OG2D1 30.00 121.00 ! reverted to 3NAP, nicotamide. Kenno: compromise with NMA and HDZ2 ==> 124.5 --> 121.00 CG2R62 CG2O1 NG2S2 85.00 113.00 80.0 2.46 ! NA nad/ppi, jjp1/adm jr. 7/95 CG2R62 CG2O1 OG2D1 85.00 118.50 20.0 2.43 ! NA nad/ppi, jjp1/adm jr. 7/95 CG311 CG2O1 NG2D1 80.00 108.81 ! XYG, by ac_aa CG311 CG2O1 NG2S0 20.00 112.50 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG311 CG2O1 NG2S1 80.00 116.50 ! PROT NMA Vib Modes (LK) CG311 CG2O1 NG2S2 50.00 116.50 50.00 2.45000 ! PROT adm jr. 8/13/90 geometry and vibrations CG311 CG2O1 OG2D1 80.00 121.00 ! PROT Alanine Dipeptide ab initio calc's (LK) CG314 CG2O1 NG2S0 20.00 112.50 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG314 CG2O1 NG2S1 80.00 116.50 ! PROT NMA Vib Modes (LK) CG314 CG2O1 NG2S2 50.00 116.50 50.00 2.45000 ! PROT adm jr. 8/13/90 geometry and vibrations CG314 CG2O1 OG2D1 80.00 121.00 ! PROT Alanine Dipeptide ab initio calc's (LK) CG321 CG2O1 NG2S0 20.00 112.50 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG321 CG2O1 NG2S1 80.00 116.50 ! PROT NMA Vib Modes (LK) CG321 CG2O1 NG2S2 50.00 116.50 50.00 2.45000 ! PROT adm jr. 8/13/90 geometry and vibrations CG321 CG2O1 OG2D1 80.00 121.00 ! PROT Alanine Dipeptide ab initio calc's (LK) CG321 CG2O1 SG2D1 54.43 123.76 ! GL3, by ac_aa CG324 CG2O1 NG2S0 20.00 112.50 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG324 CG2O1 NG2S1 80.00 116.50 ! PROT NMA Vib Modes (LK) CG324 CG2O1 NG2S2 50.00 116.50 50.00 2.45000 ! PROT adm jr. 8/13/90 geometry and vibrations CG324 CG2O1 OG2D1 80.00 121.00 ! PROT Alanine Dipeptide ab initio calc's (LK) CG331 CG2O1 NG2D1 70.58 109.65 ! NRQ, by ac_aa CG331 CG2O1 NG2S0 40.00 115.00 ! DMF, Dimethylformamide, xxwy CG331 CG2O1 NG2S1 80.00 116.50 ! PROT NMA Vib Modes (LK) CG331 CG2O1 NG2S2 50.00 116.50 50.00 2.45000 ! PROT adm jr. 8/13/90 geometry and vibrations CG331 CG2O1 OG2D1 80.00 121.00 ! PROT Alanine Dipeptide ab initio calc's (LK) CG3C50 CG2O1 NG2S1 80.00 116.50 ! from CG3C51 CG2O1 NG2S1, sm140 CG3C50 CG2O1 OG2D1 80.00 118.00 ! from CG3C51 CG2O1 OG2D1, PENALTY= 0.8 PXU CG3C51 CG2O1 NG2S0 20.00 112.50 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C51 CG2O1 NG2S1 80.00 116.50 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C51 CG2O1 NG2S2 80.00 112.50 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C51 CG2O1 OG2D1 80.00 118.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C53 CG2O1 NG2S0 20.00 112.50 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C53 CG2O1 NG2S1 80.00 116.50 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C53 CG2O1 NG2S2 80.00 112.50 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C53 CG2O1 OG2D1 80.00 118.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2D1 CG2O1 OG2D1 80.00 120.54 ! NRQ, by ac_aa NG2S0 CG2O1 OG2D1 80.00 124.00 ! DMF, Dimethylformamide, xxwy NG2S0 CG2O1 HGR52 43.00 115.00 ! DMF, Dimethylformamide, xxwy NG2S1 CG2O1 OG2D1 80.00 122.50 ! PROT NMA Vib Modes (LK) NG2S1 CG2O1 SG2D1 41.01 126.52 ! GL3, by ac_aa NG2S1 CG2O1 HGR52 44.00 111.00 50.00 1.98000 ! amba, from NG2S2 CG2O1 HGR52, not optimized, yxu, RNA NG2S2 CG2O1 OG2D1 75.00 122.50 50.00 2.37000 ! PROT adm jr. 4/10/91, acetamide update NG2S2 CG2O1 HGR52 44.00 111.00 50.00 1.98000 ! PROT, formamide OG2D1 CG2O1 HGR52 44.00 122.00 ! kevo reverted to adm jr., 5/13/91, formamide geometry and vibrations CG2DC1 CG2O2 OG2D1 70.00 121.80 ! from CG2DC2 CG2O5 OG2D3, PENALTY= 10.5 DYA CG2DC1 CG2O2 OG311 39.98 112.47 29.97 2.3436 ! DYAP, by ac_aa CG2DC2 CG2O2 OG2D1 70.00 121.80 ! from CG2DC2 CG2O5 OG2D3, PENALTY= 10.5 DYA CG2DC2 CG2O2 OG311 39.98 112.47 29.97 2.3436 ! DYAP, by ac_aa CG2R61 CG2O2 OG2D1 70.00 123.10 20.00 2.4420 ! ZOIC, benzoic acid, MBOA, methylbenzoate, jal CG2R61 CG2O2 OG302 50.00 111.00 20.00 2.3600 ! MBOA, methylbenzoate (UB term has been adjusted), jal CG2R61 CG2O2 OG311 40.00 113.90 30.00 2.3700 ! ZOIC, benzoic acid (UB term has been adjusted), jal CG2R61 CG2O2 SG311 43.53 114.54 18.61 2.6826 ! JJJ, by ac_aa CG311 CG2O2 OG2D1 70.00 125.00 20.00 2.44200 ! PROT adm jr. 5/02/91, acetic acid pure solvent; LIPID methyl acetate CG311 CG2O2 OG302 55.00 109.00 20.00 2.3260 ! AMGA, Alpha Methyl Glut Acid CDCA Amide CG311 CG2O2 OG311 55.00 110.50 ! drug design project, xxwy CG321 CG2O2 OG2D1 70.00 125.00 20.00 2.44200 ! PROT adm jr. 5/02/91, acetic acid pure solvent; LIPID methyl acetate CG321 CG2O2 OG302 55.00 109.00 20.00 2.3260 ! LIPID methyl acetate CG321 CG2O2 OG303 55.00 109.00 20.00 2.3260 ! from CG321 CG2O2 OG302, PENALTY= 2.5 PHD PHDP CG321 CG2O2 OG311 55.00 110.50 ! PROT adm jr, 10/17/90, acetic acid vibrations CG321 CG2O2 SG311 39.59 112.73 19.93 2.7670 ! MCS, by ac_aa CG331 CG2O2 OG2D1 70.00 125.00 20.00 2.44200 ! PROT adm jr. 5/02/91, acetic acid pure solvent; LIPID methyl acetate CG331 CG2O2 OG302 55.00 109.00 20.00 2.3260 ! LIPID methyl acetate CG331 CG2O2 OG311 55.00 110.50 ! PROT adm jr, 10/17/90, acetic acid vibrations CG331 CG2O2 SG311 42.84 116.03 19.94 2.7788 ! CYG, by ac_aa OG2D1 CG2O2 OG302 90.00 125.90 160.0 2.2576 ! LIPID acetic acid OG2D1 CG2O2 OG303 90.00 125.90 160.00 2.2576 ! from OG2D1 CG2O2 OG302, PENALTY= 2.5 PHD PHDP OG2D1 CG2O2 OG311 50.00 123.00 210.00 2.26200 ! PROT adm jr, 10/17/90, acetic acid vibrations OG2D1 CG2O2 SG311 68.38 122.40 19.69 2.7094 ! JJJ MCS CYG, by ac_aa OG2D1 CG2O2 HGR52 39.00 119.00 ! FORH, formic acid, xxwy OG311 CG2O2 HGR52 47.00 105.00 ! FORH, formic acid, xxwy CG2DC1 CG2O3 OG2D2 40.00 116.00 50.00 2.3530 ! RETINOL PRAC CG2DC2 CG2O3 OG2D2 40.00 116.00 50.00 2.3530 ! RETINOL PRAC CG2O5 CG2O3 OG2D2 95.00 116.00 ! BIPHENYL ANALOGS unmodified, peml CG2R61 CG2O3 OG2D2 40.00 116.00 50.00 2.3530 ! 3CPY, pyridine-3-carboxylate (PYRIDINE nicotinic acid), yin CG301 CG2O3 OG2D2 40.00 116.00 50.00 2.353 ! AMOL, alpha-methoxy-lactic acid, og CG311 CG2O3 OG2D2 40.00 116.00 50.00 2.35300 ! PROT adm jr. 7/23/91, correction, ACETATE (KK) CG314 CG2O3 OG2D2 40.00 116.00 50.00 2.35300 ! PROT adm jr. 7/23/91, correction, ACETATE (KK) CG321 CG2O3 OG2D2 40.00 116.00 50.00 2.35300 ! PROT adm jr. 7/23/91, correction, ACETATE (KK) CG322 CG2O3 OG2D2 30.98 104.01 49.99 2.4370 ! FGA4, by ac_aa CG324 CG2O3 OG2D2 40.00 116.00 50.00 2.35300 ! PROT adm jr. 7/23/91, correction, ACETATE (KK) CG331 CG2O3 OG2D2 40.00 116.00 50.00 2.35300 ! PROT adm jr. 7/23/91, correction, ACETATE (KK) CG3C51 CG2O3 OG2D2 40.00 116.00 50.00 2.35300 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C53 CG2O3 OG2D2 40.00 116.00 50.00 2.35300 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S1 CG2O3 OG2D2 79.48 105.91 ! KCX, by ac_aa OG2D2 CG2O3 OG2D2 100.00 128.00 70.00 2.25870 ! PROT adm jr. 7/23/91, correction, ACETATE (KK) OG2D2 CG2O3 HGR52 45.00 116.00 ! FORA, formate, kevo (sum=360) CG2DC1 CG2O4 OG2D1 75.00 126.00 ! RETINOL PRAL only angle modified CG2DC1 CG2O4 HGR52 15.00 116.00 ! RETINOL PRAL only angle modified CG2DC2 CG2O4 OG2D1 75.00 126.00 ! RETINOL PRAL only angle modified CG2DC2 CG2O4 HGR52 15.00 116.00 ! RETINOL PRAL only angle modified CG2R61 CG2O4 OG2D1 75.00 126.00 ! ALDEHYDE benzaldehyde only angle unmodified CG2R61 CG2O4 HGR52 15.00 116.00 ! ALDEHYDE benzaldehyde only angle unmodified CG2R62 CG2O4 OG2D1 75.00 126.00 ! 5FC, from CG2R61 CG2O4 OG2D1, yxu, RNA CG2R62 CG2O4 HGR52 22.00 114.00 ! 5FC, yxu, RNA CG311 CG2O4 OG2D1 45.00 126.00 ! amba, from CG321 CG2O4 OG2D1, not optimized, yxu, RNA CG311 CG2O4 HGR52 65.00 116.00 ! amba, from CG321 CG2O4 HGR52, not optimized, yxu, RNA CG321 CG2O4 OG2D1 45.00 126.00 ! ALDEHYDE propionaldehyde adm 11/08 CG321 CG2O4 HGR52 65.00 116.00 ! ALDEHYDE propionaldehyde adm 11/08 CG331 CG2O4 OG2D1 45.00 126.00 ! ALDEHYDE acetaldehyde adm 11/08 CG331 CG2O4 HGR52 65.00 116.00 ! ALDEHYDE acetaldehyde adm 11/08 CG3C41 CG2O4 CG3C41 89.00 98.00 ! 3OXT, ozyo CG3C41 CG2O4 OG2D1 70.00 134.00 ! 2OXT, ozyo, 04/19 CG3C41 CG2O4 OG2D3 80.00 134.00 ! 3OXT, ozyo CG3C41 CG2O4 OG3C51 89.00 99.00 ! 2OXT, ozyo OG2D1 CG2O4 OG3C51 70.00 127.00 ! 2OXT, ozyo, 04/19 OG2D1 CG2O4 HGR52 65.00 118.00 ! ALDEHYDE acetaldehyde adm 11/08 CG2D1O CG2O5 CG2DC1 40.59 107.73 ! TPQ, by ac_aa CG2D1O CG2O5 OG2D3 70.00 121.80 ! from CG2DC1 CG2O5 OG2D3, PENALTY= 3.5 TPQ TPQP CG2D2O CG2O5 CG2DC2 40.59 107.73 ! TPQ, by ac_aa CG2D2O CG2O5 OG2D3 70.00 121.80 ! from CG2DC1 CG2O5 OG2D3, PENALTY= 3.5 TPQ TPQP CG2DC1 CG2O5 CG2DC1 36.00 102.84 ! TPQ, by ac_aa CG2DC1 CG2O5 CG2O5 36.85 117.43 ! TRQ, by ac_aa CG2DC1 CG2O5 CG2R51 40.08 108.42 ! sb_ot 2021, from CG2R51 CG2O5 CG2DC2 CG2DC1 CG2O5 CG331 35.00 116.00 ! BEON, butenone; from PHMK, phenyl methyl ketone; kevo CG2DC1 CG2O5 OG2D3 70.00 121.80 ! BEON, butenone; from PHMK, phenyl methyl ketone; kevo CG2DC2 CG2O5 CG2DC2 36.00 102.84 ! TPQ, by ac_aa CG2DC2 CG2O5 CG2O5 36.85 117.43 ! TRQ, by ac_aa CG2DC2 CG2O5 CG2R51 40.08 108.42 ! sb_ot 2021, from CG2R51 CG2O5 CG2DC2 CG2DC2 CG2O5 CG331 35.00 116.00 ! BEON, butenone; from PHMK, phenyl methyl ketone; kevo CG2DC2 CG2O5 OG2D3 70.00 121.80 ! BEON, butenone; from PHMK, phenyl methyl ketone; kevo CG2O3 CG2O5 CG2R61 40.00 117.20 ! BIPHENYLS BF7 C37, sum of equilibrium angles, kevo CG2O3 CG2O5 CG321 20.00 108.19 ! 26P, by ac_aa CG2O3 CG2O5 OG2D3 95.00 121.50 ! BIPHENYLS BF7, C37 new init guess by Kenno based on ACO adm 11/08 ==> re-optimize CG2O5 CG2O5 CG2R51 38.64 107.15 ! TRQ, by ac_aa CG2O5 CG2O5 OG2D3 89.84 116.55 ! TRQ, by ac_aa CG2R51 CG2O5 OG2D3 70.00 121.30 ! 23 , from CG2R61 CG2O5 OG2D3, penalty= 8.5 8.5 TQQ TRQ CG2R61 CG2O5 CG2R61 39.93 107.75 ! PBF, by ac_aa CG2R61 CG2O5 CG311 40.00 117.20 ! BIPHENYLS BF6 C36, sum of equilibrium angles, kevo CG2R61 CG2O5 CG321 20.00 116.50 ! PHEK, phenyl ethyl ketone; from 3ACP, 3-acetylpyridine; mcs CG2R61 CG2O5 CG331 60.00 116.50 ! PHMK, phenyl methyl ketone, mcs CG2R61 CG2O5 OG2D3 70.00 121.30 ! 3ACP, 3-acetylpyridine; BF6 BF7 C36 C37; PHMK, phenyl methyl ketone; verified by mcs CG311 CG2O5 OG2D3 95.00 121.50 ! BIPHENYLS BF6, C36 new init guess by Kenno based on ACO adm 11/08 ==> re-optimize CG321 CG2O5 CG321 35.00 115.60 ! CHON, cyclohexanone; from ACO, acetone; yapol CG321 CG2O5 CG331 35.00 115.60 ! BTON, butanone; from ACO, acetone; yapol CG321 CG2O5 OG2D3 75.00 122.20 ! BTON, butanone; from ACO, acetone; yapol CG331 CG2O5 CG331 35.00 115.60 ! ACO, acetone adm 11/08 CG331 CG2O5 OG2D3 75.00 122.20 ! ACO, acetone adm 11/08 NG2D1 CG2O6 NG2S1 71.60 112.50 ! flavin NG2D1 CG2O6 OG2D1 87.61 125.44 ! flavin NG2R51 CG2O6 NG2S1 50.00 112.30 ! TICA model for D3R, xxwy NG2R51 CG2O6 OG2D1 70.00 122.00 ! TICA model for D3R, xxwy NG2S0 CG2O6 NG2S1 70.50 112.90 ! H2U, yxu, 21/2/14, RNA NG2S0 CG2O6 OG2D1 62.70 125.70 ! H2U, yxu, RNA NG2S0 CG2O6 OG302 90.00 110.30 ! from NG2S1 CG2O6 OG302, penalty= 1 BXT NG2S1 CG2O6 NG2S1 70.00 115.00 ! HNA, from NG2S2 CG2O6 NG2S2, cgenff_xyu, yxu, RNA NG2S1 CG2O6 NG2S2 70.00 115.00 ! from NG2S2 CG2O6 NG2S2, PENALTY= 1 CIR THIC NG2S1 CG2O6 OG2D1 60.00 125.70 ! DMCB & DECB, dimethyl & diehtyl carbamate, cacha & kevo NG2S1 CG2O6 OG302 90.00 110.30 ! DMCB & DECB, dimethyl & diehtyl carbamate, cacha & kevo NG2S1 CG2O6 SG2D1 72.01 129.09 ! THIC, by ac_aa NG2S2 CG2O6 NG2S2 70.00 115.00 ! UREA, Urea NG2S2 CG2O6 OG2D1 75.00 122.50 50.00 2.37000 ! UREA, Urea. Uses a slack parameter from PROT adm jr. 4/10/91, acetamide update ==> re-optimize NG2S2 CG2O6 SG2D1 83.13 128.93 ! THIC, by ac_aa NG2S2 CG2O6 SG311 41.42 112.27 ! QCS, by ac_aa OG2D1 CG2O6 OG302 70.00 123.50 ! DMCB & DECB & DMCA, dimethyl & diehtyl carbamate and dimethyl carbonate, cacha & kevo OG2D1 CG2O6 SG311 41.55 122.09 ! QCS, by ac_aa OG2D2 CG2O6 OG2D2 40.00 120.00 99.5 2.24127 ! PROTMOD carbonate OG2D2 CG2O6 OG311 79.00 120.00 ! CO31, bicarbonate, xxwy OG302 CG2O6 OG302 85.00 105.00 ! DMCA, dimethyl carbonate, xxwy SG2D1 CG2O6 SG311 70.00 124.00 ! DMTT, dimethyl trithiocarbonate, kevo SG311 CG2O6 SG311 40.00 112.00 ! DMTT, dimethyl trithiocarbonate, kevo NG2D1 CG2O7 OG2D5 42.00 172.00 ! MICY, EICY: isocyanates, xxwy OG2D5 CG2O7 OG2D5 45.00 180.00 ! PROT CO2, JES; re-optimized by kevo CG1N1 CG2R51 CG2R51 45.00 128.70 ! DCG, yxu, RNA CG1N1 CG2R51 CG2RC0 40.00 126.70 ! DCG, yxu, RNA CG2DC1 CG2R51 CG2R51 34.88 154.35 ! TRQ, by ac_aa CG2DC1 CG2R51 CG2RC0 34.92 152.49 ! SWG, by ac_aa CG2DC1 CG2R51 NG2R50 35.00 153.48 19.53 2.5191 ! CR8D, by ac_aa CG2DC2 CG2R51 CG2R51 34.88 154.35 ! TRQ, by ac_aa CG2DC2 CG2R51 CG2RC0 34.92 152.49 ! SWG, by ac_aa CG2DC2 CG2R51 NG2R50 35.00 153.48 19.53 2.5191 ! CR8D, by ac_aa CG2N2 CG2R51 CG2R51 15.00 125.30 ! RCG, yxu, RNA CG2N2 CG2R51 CG2RC0 15.00 128.00 ! RCG, yxu, RNA CG2O1 CG2R51 CG2R51 35.00 130.00 ! INCA model for D3R, xxwy CG2O1 CG2R51 NG2R51 35.00 124.00 ! INCA model for D3R, xxwy CG2O5 CG2R51 CG2R51 35.00 130.00 ! 23 , from CG2O1 CG2R51 CG2R51, penalty= 3 3 TQQ TRQ CG2O5 CG2R51 NG2R51 35.00 124.00 ! 23 , from CG2O1 CG2R51 NG2R51, penalty= 3 3 TQQ TRQ CG2R51 CG2R51 CG2R51 90.00 107.20 ! PYRL, pyrrole CG2R51 CG2R51 CG2R52 90.00 106.00 ! PYRZ, pyrazole CG2R51 CG2R51 CG2R53 100.00 116.50 ! B2FO, 5H-furan-2-one, ctsai CG2R51 CG2R51 CG2R57 90.00 107.20 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51 CG2R51; lf CG2R51 CG2R51 CG2RC0 85.00 105.70 25.00 2.26100 !adm,dec06(106.4) INDO/TRP CG2R51 CG2R51 CG2RC7 70.00 106.90 ! AZUL, Azulene, kevo CG2R51 CG2R51 CG311 45.80 130.00 ! from CG2R51 CG2R51 CG321, PENALTY= 0.6 HTR CG2R51 CG2R51 CG314 49.04 131.25 ! 143, by ac_aa CG2R51 CG2R51 CG321 45.80 130.00 ! PROT his, ADM JR., 7/22/89, FC=>CT2CA CA,BA=> CRYSTALS CG2R51 CG2R51 CG324 45.80 130.00 ! prf, ashalini CG2R51 CG2R51 CG331 45.80 130.00 ! PROT his, ADM JR., 7/22/89, FC=>CT2CA CA,BA=> CRYSTALS CG2R51 CG2R51 CG3C50 115.00 109.00 ! from CG2R51 CG2R51 CG3C52, PENALTY= 1.2 R1A CG2R51 CG2R51 CG3C51 115.00 109.00 ! QUG, from CG2R51 CG2R51 CG3C52, yxu, RNA CG2R51 CG2R51 CG3C52 115.00 109.00 ! 2PRP, 2-pyrroline.H+; 2PRL, 2-pyrroline, kevo CG2R51 CG2R51 CG3C53 115.00 109.00 ! QUG, from CG2R51 CG2R51 CG3C54, yxu, RNA CG2R51 CG2R51 CG3C54 115.00 109.00 ! 3PRP, 3-pyrroline.H+; 2HPP, 2H-pyrrole.H+, kevo CG2R51 CG2R51 NG2R50 130.00 110.00 ! PROT his, ADM JR., 7/20/89 CG2R51 CG2R51 NG2R51 130.00 106.00 !adm,dec06 110.6, PROT his, ADM JR., 7/20/89 CG2R51 CG2R51 NG2R52 145.00 108.00 ! PROT his, ADM JR., 7/20/89 CG2R51 CG2R51 NG2R57 130.00 106.00 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51 NG2R51; lf CG2R51 CG2R51 NG2RC0 130.00 108.20 ! INDZ, indolizine, kevo CG2R51 CG2R51 NG3C51 105.00 111.80 ! 2PRL, 2-pyrroline, kevo CG2R51 CG2R51 NG3P2 120.00 111.00 ! 2PRP, 2-pyrroline.H+, kevo CG2R51 CG2R51 OG2R50 130.00 111.70 ! FURA, furan @@@@@ Kenno: 108-->112 @@@@@ CG2R51 CG2R51 OG311 61.99 128.12 ! B2H, by ac_aa CG2R51 CG2R51 OG312 75.49 134.91 ! C12, by ac_aa CG2R51 CG2R51 OG3C51 135.00 113.20 ! 2DHF, 2,3-dihydrofuran, kevo CG2R51 CG2R51 SG2R50 105.00 109.00 ! THIP, thiophene CG2R51 CG2R51 SG3O2 27.00 129.00 ! TSPD model for D3R, xxwy CG2R51 CG2R51 HGR51 32.00 126.40 25.00 2.17300 ! INDO/TRP CG2R51 CG2R51 HGR52 22.00 130.00 15.00 2.21500 ! PROT adm jr., 6/27/90, his CG2R52 CG2R51 CG321 20.00 130.00 ! INCA model for D3R, xxwy CG2R52 CG2R51 HGR51 15.00 127.60 !x 2HPR, 2H-pyrrole; 2HPP, 2H-pyrrole.H+, kevo CG2R53 CG2R51 HGR51 10.00 117.10 ! B2FO, 5H-furan-2-one, ctsai CG2R57 CG2R51 NG2R51 130.00 106.00 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51 NG2R51; lf CG2R57 CG2R51 HGR51 32.00 126.40 25.00 2.17300 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51 HGR51; lf CG2R57 CG2R51 HGR52 22.00 130.00 15.00 2.21500 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51 HGR52; lf CG2RC0 CG2R51 CG311 30.00 126.70 ! from CG2RC0 CG2R51 CG321, PENALTY= 0.6 HTR CG2RC0 CG2R51 CG321 30.00 126.70 ! INDO/TRP CG2RC0 CG2R51 CG324 30.00 126.70 ! prf, ashalini CG2RC0 CG2R51 CG331 30.00 126.70 ! INDO/TRP CG2RC0 CG2R51 NG2R51 100.00 107.50 ! ISOI, isoindole, kevo CG2RC0 CG2R51 HGR51 32.00 126.40 25.00 2.25500 ! INDO/TRP CG2RC0 CG2R51 HGR52 31.00 128.50 ! ISOI, isoindole, kevo CG2RC7 CG2R51 HGR51 32.00 126.70 ! AZUL, Azulene, kevo CG314 CG2R51 OG3C51 39.01 113.97 ! 143, by ac_aa CG321 CG2R51 CG3C50 50.16 121.14 ! from CG331 CG2R51 CG3C50, R1A CG321 CG2R51 CG3C52 45.35 119.83 ! from CG331 CG2R51 CG3C50, R1A CG321 CG2R51 NG2R50 45.80 120.00 ! PROT his, ADM JR., 7/22/89, FC FROM CA CT2CT CG321 CG2R51 NG2R51 45.80 124.00 ! PROT his, ADM JR., 7/22/89, FC FROM CA CT2CT CG321 CG2R51 NG2R52 45.80 122.00 ! PROT his, ADM JR., 7/22/89, FC FROM CA CT2CT CG321 CG2R51 NG2RC0 60.00 126.70 ! HWG, from MWG, yxu, RNA CG321 CG2R51 OG2R50 45.78 114.16 ! FUA2, by ac_aa CG321 CG2R51 SG2R50 37.45 123.70 ! from CG331 CG2R51 SG2R50, TIH CG331 CG2R51 CG3C50 45.35 119.83 ! R1A, by ac_aa CG331 CG2R51 NG2R50 45.80 120.00 ! DWG, from CG321 CG2R51 NG2R50, yxu, RNA CG331 CG2R51 NG2R51 45.80 124.00 ! PROT his, ADM JR., 7/22/89, FC FROM CA CT2CT CG331 CG2R51 NG2R52 45.80 122.00 ! from CG321 CG2R51 NG2R52, penalty= 0.9 DDEP CG331 CG2R51 NG2RC0 60.00 126.70 ! MWG, yxu, RNA CG331 CG2R51 OG3C51 45.52 111.07 ! 143, by ac_aa CG331 CG2R51 SG2R50 37.45 123.70 ! TIH, by ac_aa CG3C50 CG2R51 HGR51 29.00 124.60 ! from CG3C52 CG2R51 HGR51, PENALTY= 1.2 R1A CG3C51 CG2R51 HGR51 29.00 124.60 ! QUG, from CG3C52 CG2R51 HGR51, yxu, RNA CG3C52 CG2R51 HGR51 29.00 124.60 ! 2PRP, 2-pyrroline.H+; 2PRL, 2-pyrroline, kevo CG3C53 CG2R51 HGR51 13.00 124.60 ! QUG, from CG3C54 CG2R51 HGR51, yxu, RNA CG3C54 CG2R51 HGR51 13.00 124.60 ! 124.6 3PRP, 3-pyrroline.H+; 2HPP, 2H-pyrrole.H+, kevo NG2R50 CG2R51 HGR52 25.00 120.00 20.00 2.14000 ! PROT adm jr., 3/24/92 NG2R51 CG2R51 OG311 36.87 114.68 ! TRO, by ac_aa NG2R51 CG2R51 OG312 45.73 121.80 ! C12, by ac_aa NG2R51 CG2R51 HGR52 25.00 124.00 20.00 2.14000 ! PROT adm jr., 3/24/92 NG2R52 CG2R51 HGR52 22.00 122.00 15.00 2.18000 ! PROT his, adm jr., 6/27/90 NG2R57 CG2R51 HGR52 25.00 124.00 20.00 2.14000 ! 13BPO, 1,3-bipyrrole; from NG2R51 CG2R51 HGR52; lf NG2RC0 CG2R51 HGR52 31.00 121.80 ! INDZ, indolizine, kevo NG3C51 CG2R51 HGR52 35.00 118.20 ! 2PRL, 2-pyrroline, kevo NG3P2 CG2R51 HGR52 35.00 119.00 ! 2PRP, 2-pyrroline.H+, kevo OG2R50 CG2R51 HGR52 50.00 118.30 ! FURA, furan @@@@@ Kenno: 122 --> 118 @@@@@ OG3C51 CG2R51 HGR52 39.00 116.80 ! 2DHF, 2,3-dihydrofuran, kevo SG2R50 CG2R51 SG3O2 27.00 122.00 ! TSPD model for D3R, xxwy SG2R50 CG2R51 HGR52 45.00 121.00 ! THIP, thiophene CG2R51 CG2R52 CG321 32.00 130.00 ! INCA model for D3R, xxwy CG2R51 CG2R52 NG2R50 110.00 110.50 ! PYRZ, pyrazole CG2R51 CG2R52 NG2R52 121.00 110.00 ! 2HPP, 2H-pyrrole.H+ C4-C5-N1, kevo CG2R51 CG2R52 HGR52 32.00 126.50 ! PYRZ, pyrazole CG2R52 CG2R52 NG2R50 70.00 106.00 ! TRZ2, 2H-1,2,3-triazole, lf CG2R52 CG2R52 HGR52 30.00 131.00 ! TRZ2, 2H-1,2,3-triazole, lf CG2RC0 CG2R52 NG2R50 150.00 110.40 ! INDA, 1H-indazole, kevo CG2RC0 CG2R52 HGR52 32.00 126.60 ! INDA, 1H-indazole, kevo CG321 CG2R52 NG2R50 45.00 120.00 ! INCA model for D3R, xxwy CG3C52 CG2R52 NG2R50 170.00 112.00 !x 2PRZ, 2-pyrazoline; 3HPR, 3H-pyrrole N2-C3-C4, kevo CG3C52 CG2R52 HGR52 47.00 125.00 !x 2PRZ, 2-pyrazoline; 3HPR, 3H-pyrrole H3-C3-C4, kevo NG2R50 CG2R52 HGR52 32.00 123.00 ! PYRZ, pyrazole NG2R52 CG2R52 HGR52 35.00 123.50 ! 2HPP, 2H-pyrrole.H+ N1-C5-H5, kevo CG251O CG2R53 NG2R51 50.00 107.00 ! from CG25C1 CG2R53 NG2R51, PENALTY= 1.5 CRQ SWG CRF CRO MDO PIA GYS CH6 CR2 DYG NRQ CG251O CG2R53 NG2R53 55.00 108.50 ! MRDN, methylidene rhodanine, kevo & xxwy CG251O CG2R53 OG2D1 55.00 124.50 ! MRDN, methylidene rhodanine, kevo & xxwy CG252O CG2R53 NG2R51 50.00 107.00 ! from CG25C1 CG2R53 NG2R51, PENALTY= 1.5 CRQ SWG CRF CRO MDO PIA GYS CH6 CR2 DYG NRQ CG252O CG2R53 NG2R53 55.00 108.50 ! MRDN, methylidene rhodanine, kevo & xxwy CG252O CG2R53 OG2D1 55.00 124.50 ! MRDN, methylidene rhodanine, kevo & xxwy CG25C1 CG2R53 NG2R51 50.00 107.00 ! MEOI, methyleneoxindole, kevo & xxwy CG25C1 CG2R53 OG2D1 55.00 125.50 ! MEOI, methyleneoxindole, kevo & xxwy CG25C2 CG2R53 NG2R51 50.00 107.00 ! MEOI, methyleneoxindole, kevo & xxwy CG25C2 CG2R53 OG2D1 55.00 125.50 ! MEOI, methyleneoxindole, kevo & xxwy CG2DC1 CG2R53 NG2R50 36.13 135.82 ! NRQ, by ac_aa CG2DC1 CG2R53 NG2R51 35.02 123.39 ! NRQ, by ac_aa CG2DC2 CG2R53 NG2R50 36.13 135.82 ! NRQ, by ac_aa CG2DC2 CG2R53 NG2R51 35.02 123.39 ! NRQ, by ac_aa CG2R51 CG2R53 OG2D1 60.80 127.50 ! B2FO, 5H-furan-2-one, ctsai CG2R51 CG2R53 OG3C51 65.50 105.00 ! B2FO, 5H-furan-2-one, ctsai CG2R61 CG2R53 NG2R50 25.00 124.50 ! 2PTZ, xxwy, 5-methyl-3-phenyl-1,2,4-oxadiazole, JL, 2020 CG2R61 CG2R53 SG2R50 25.00 118.30 ! 2PTZ, xxwy, 2-phenylthiazole, JL, 2020 CG311 CG2R53 NG2R50 45.80 123.00 ! from CG321 CG2R53 NG2R50, PENALTY= 0.6 SWG CRF B2H CRO MDO PIA GYS CH6 CR8D CG311 CG2R53 NG2R51 45.80 120.00 ! from CG321 CG2R53 NG2R51, PENALTY= 0.6 SWG CRF B2H CRO MDO PIA GYS CH6 CR8D CG321 CG2R53 NG2R50 45.80 123.00 ! etea, 5-Ethyl-1H-tetrazole, pchat CG321 CG2R53 NG2R51 45.80 120.00 ! etea, 5-Ethyl-1H-tetrazole, pchat CG321 CG2R53 NG2R52 45.71 148.17 ! from NG2R52 CG2R53 CG331, DDEP CG331 CG2R53 NG2R50 45.80 123.00 ! MTEA , 5-Methyl-1H-tetrazole, pchat CG331 CG2R53 NG2R51 45.80 120.00 ! MTEA , 5-Methyl-1H-tetrazole, pchat CG331 CG2R53 NG2R52 45.71 148.17 ! DDEP, by ac_aa CG3C41 CG2R53 NG2R43 120.00 104.50 ! AZDO, 2-azetidinone, kevo CG3C41 CG2R53 OG2D1 60.00 135.70 ! AZDO, 2-azetidinone, lsk & kevo CG3C50 CG2R53 NG2R53 80.00 106.00 ! MSCH model for D3R, xxwy CG3C50 CG2R53 OG2D1 55.00 126.20 ! MSCH model for D3R, xxwy CG3C51 CG2R53 NG2R53 120.00 105.50 ! from CG3C52 CG2R53 NG2R53, penalty= 0.4 6V1 SUI CG3C51 CG2R53 OG2D1 65.00 126.70 ! from CG3C52 CG2R53 OG2D1, penalty= 0.4 SUI 6V1 CG3C52 CG2R53 NG2R53 120.00 105.50 ! 2PDO, 2-pyrrolidinone N1-C2-C3 v, kevo CG3C52 CG2R53 OG2D1 65.00 126.70 ! 2PDO, 2-pyrrolidinone, kevo CG3C52 CG2R53 OG3C51 90.00 105.80 ! GBL, Gamma-butyrolactone, ctsai & kevo NG2R43 CG2R53 OG2D1 60.00 134.30 ! AZDO, 2-azetidinone, lsk & kevo NG2R50 CG2R53 NG2R50 100.00 111.00 ! TRZ4, triazole124, xxwy NG2R50 CG2R53 NG2R51 100.00 113.00 ! NA Gua 5R) NG2R50 CG2R53 NG3C51 160.00 117.40 ! 2IMI, 2-imidazoline N1-C2-N3 d1a,d1, kevo NG2R50 CG2R53 OG2R50 120.00 115.70 ! OXAZ, oxazole @@@@@ Kenno: 108 --> 115.7 @@@@@ NG2R50 CG2R53 SG2R50 110.00 117.20 ! THAZ, thiazole @@@@@ Kenno: 112 --> 117.2 @@@@@ NG2R50 CG2R53 FGR1 66.17 118.84 ! 2HF1, by ac_aa NG2R50 CG2R53 HGR52 39.00 124.80 ! NA Ade h8, G,A NG2R51 CG2R53 OG2D1 70.00 127.50 ! MEOI, methyleneoxindole, kevo & xxwy NG2R51 CG2R53 FGR1 66.89 113.34 ! 2HF1, by ac_aa NG2R51 CG2R53 HGR52 40.00 122.20 ! NA Gua h8 (NN4 CG2R53HN3 124.8) NG2R52 CG2R53 NG2R52 145.00 108.00 ! PROT his, ADM JR., 7/20/89 NG2R52 CG2R53 FGR1 57.19 125.57 ! 2HF, by ac_aa NG2R52 CG2R53 HGR53 32.00 126.00 25.00 2.14000 ! PROT his, adm jr., 6/27/90 NG2R53 CG2R53 NG2R53 75.00 104.40 ! MHYO, 5-methylenehydantoin, xxwy NG2R53 CG2R53 OG2D1 65.00 127.80 ! 2PDO, 2-pyrrolidinone, kevo NG2R53 CG2R53 SG2D1 45.00 127.00 ! MRDN, methylidene rhodanine, kevo & xxwy NG2R53 CG2R53 SG311 70.00 109.00 ! MRDN, methylidene rhodanine, kevo & xxwy NG3C51 CG2R53 HGR52 32.00 117.80 ! 2IMI, 2-imidazoline N1-C2-H2, kevo OG2D1 CG2R53 OG3C51 64.00 127.50 ! GBL, Gamma-butyrolactone, ctsai & kevo OG2D1 CG2R53 SG311 55.00 125.00 ! MTDO, 5-methylene-2,4-thiazolidinedione, xxwy & oashi OG2R50 CG2R53 HGR52 25.00 119.50 20.00 2.14000 ! OXAZ, oxazole @@@@@ Kenno: 120 -->119.5 @@@@@ SG2D1 CG2R53 SG311 45.00 124.00 ! MRDN, methylidene rhodanine, kevo & xxwy SG2R50 CG2R53 HGR52 30.00 118.00 ! THAZ, thiazole CG2R51 CG2R57 CG2R51 90.00 107.20 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51 CG2R51; lf CG2R51 CG2R57 CG2R57 33.00 126.40 ! 33BPO, 3,3-bipyrrole, lf CG2R51 CG2R57 NG2R57 42.50 126.40 ! 13BPO, 1,3-bipyrrole, lf CG1N1 CG2R61 CG2R61 35.00 120.00 ! 3CYP, 3-Cyanopyridine (PYRIDINE pyr-CN) Kenno: 119 --> 120 CG2DC1 CG2R61 CG2R61 36.00 120.00 ! STYR, styrene & HDZ2, hydrazone model cmpd 2; xxwy & oashi; verified by kevo CG2DC2 CG2R61 CG2R61 36.00 120.00 ! STYR, styrene & HDZ2, hydrazone model cmpd 2; xxwy & oashi; verified by kevo CG2N2 CG2R61 CG2R61 25.00 120.00 ! BAMI, benzamidinium, mp2 molvib, pram CG2O1 CG2R61 CG2R61 45.00 119.00 ! reverted to 3NAP, nicotinamide CG2O1 CG2R61 CG2R64 62.51 126.95 ! flavin CG2O1 CG2R61 CG2RC0 60.00 120.00 ! HDZ2, hydrazone model cmpd 2 CG2O1 CG2R61 NG2R60 69.75 115.90 ! flavin CG2O2 CG2R61 CG2R61 45.00 120.00 ! ZOIC, benzoic acid, MBOA, methylbenzoate, jal CG2O3 CG2R61 CG2R61 45.00 119.00 ! 3CB, Benzoate. Based on a slack parameter from 3ACP, 3-acetylpyridine ==> re-optimize CG2O4 CG2R61 CG2R61 45.00 119.80 ! ALDEHYDE benzaldehyde unmodified CG2O5 CG2R61 CG2R61 45.00 120.00 ! PHMK, PHEK, sum of equilibrium angles, kevo CG2R53 CG2R61 CG2R61 32.00 120.00 ! 2PTZ model for D3R, xxwy CG2R61 CG2R61 CG2R61 40.00 120.00 35.00 2.41620 ! PROT JES 8/25/89 CG2R61 CG2R61 CG2R62 40.00 119.00 35.00 2.41620 ! YTHY, 2,4(1H,3H)-quinazolinedione, isg CG2R61 CG2R61 CG2R63 40.00 120.00 35.00 2.41620 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg CG2R61 CG2R61 CG2R64 40.00 115.50 35.00 2.41620 ! 18NFD, 1,8-naphthyridine, erh CG2R61 CG2R61 CG2R66 40.00 119.00 35.00 2.41620 ! NAMODEL difluorotoluene CG2R61 CG2R61 CG2R67 40.00 120.00 ! BIPHENYL ANALOGS, peml CG2R61 CG2R61 CG2RC0 50.00 120.00 !adm,dec06 113.20 ! INDO/TRP CG2R61 CG2R61 CG301 45.80 120.00 ! from CG2R61 CG2R61 CG311, PENALTY= 1.2 TBP4 CG2R61 CG2R61 CG302 45.80 120.00 ! from CG2R61 CG2R61 CG312, PENALTY= 2 TFG2 TFG3 TFG4 CG2R61 CG2R61 CG311 45.80 120.00 ! modified by kevo for improved transferability CG2R61 CG2R61 CG312 45.80 120.00 ! BDFP, BDFD, Difuorobenzylphosphonate, modified by kevo for improved transferability CG2R61 CG2R61 CG321 45.80 120.00 ! EBEN, ethylbenzene, modified by kevo for improved transferability CG2R61 CG2R61 CG324 45.80 120.00 ! BPIP, N-Benzyl PIP, modified by kevo for improved transferability CG2R61 CG2R61 CG331 45.80 120.00 ! TOLU, toluene, modified by kevo for improved transferability CG2R61 CG2R61 NG2D1 80.00 125.50 ! ABNB, amide base, sr CG2R61 CG2R61 NG2O1 20.00 120.00 ! NITB, nitrobenzene CG2R61 CG2R61 NG2P1 39.00 121.20 43.00 2.1900 ! K2C (model: ncyp), yxu, RNA CG2R61 CG2R61 NG2R51 60.00 121.00 ! D3R set1 scaffold 1, xxwy CG2R61 CG2R61 NG2R60 20.00 124.00 ! PYRIDINE pyridine, yin CG2R61 CG2R61 NG2R61 125.00 120.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg CG2R61 CG2R61 NG2R62 20.00 124.00 ! PYRD, pyridazine CG2R61 CG2R61 NG2RC0 100.00 121.40 ! INDZ, indolizine, kevo CG2R61 CG2R61 NG2S0 40.00 120.00 35.00 2.4162 ! dmpu, yxu, RNA, fentanyl, Lesnik et al, 2020 CG2R61 CG2R61 NG2S1 40.00 120.00 35.00 2.4162 ! RESI PACP, FRET AND OTHERS CG2R61 CG2R61 NG2S3 60.00 121.00 ! PYRIDINE aminopyridine, adm jr., 7/94 CG2R61 CG2R61 NG301 42.00 120.00 ! DMAN, N,N-dimethylaniline, kevo CG2R61 CG2R61 NG311 40.00 120.00 ! FEOZ, phenoxazine, erh CG2R61 CG2R61 NG3N1 48.00 122.00 ! PHHZ, phenylhydrazine, ed CG2R61 CG2R61 OG301 110.00 120.00 ! BIPHENYL ANALOGS, peml CG2R61 CG2R61 OG303 75.00 120.00 ! PROTNA phenol phosphate, 6/94, adm jr. CG2R61 CG2R61 OG311 45.20 120.00 ! PYRIDINE phenol, yin CG2R61 CG2R61 OG312 40.00 120.00 ! PROT adm jr. 8/27/91, phenoxide CG2R61 CG2R61 OG3R60 40.00 120.00 ! FEOZ, phenoxazine, erh CG2R61 CG2R61 SG311 40.00 120.00 ! FETZ, phenothiazine, erh CG2R61 CG2R61 SG3O1 10.00 122.30 ! benzene sulfonic acid anion, og CG2R61 CG2R61 SG3O2 35.00 119.00 ! BSAM, benzenesulfonamide; PBSM, N-phenylbenzenesulfonamide; xxwy CG2R61 CG2R61 CLGR1 60.00 120.00 ! CHLB, chlorobenzene CG2R61 CG2R61 BRGR1 45.00 120.00 ! BROB, bromobenzene CG2R61 CG2R61 IGR1 45.00 120.00 ! IODB, iodobenzene CG2R61 CG2R61 BG201 42.00 120.00 ! BORB,BONB,BNNB Boronic acid, sr CG2R61 CG2R61 HGR61 30.00 120.00 22.00 2.15250 ! PROT JES 8/25/89 benzene CG2R61 CG2R61 HGR62 30.00 120.00 22.00 2.15250 ! BROB, bromobenzene CG2R62 CG2R61 HGR61 20.00 121.00 22.00 2.15250 ! YTHY, 2,4(1H,3H)-quinazolinedione, isg CG2R63 CG2R61 HGR62 18.00 120.00 22.00 2.15250 ! URA24S, 2,4(1H,3H)-pyrimidinedithione; from CG2R64 CG2R61 HGR61; isg CG2R64 CG2R61 NG2R60 20.00 123.40 ! PTID, pteridine, erh CG2R64 CG2R61 OG311 45.20 120.00 ! 2A3HPD, from PYRIDINE phenol, cacha CG2R64 CG2R61 HGR61 30.00 120.00 22.00 2.15250 ! 2AMP, 2-amino pyridine, from PROT benzene, kevo CG2R64 CG2R61 HGR62 38.00 120.10 ! 2SC, from CG2R62, NA36, RNA CG2R66 CG2R61 CG2R66 40.00 117.00 35.00 2.41620 ! NAMODEL difluorotoluene CG2R66 CG2R61 CG2RC0 40.00 119.00 35.00 2.4162 ! from CG2R61 CG2R61 CG2R66, PENALTY= 1.5 FT6 FTR CG2R66 CG2R61 CG321 45.80 120.00 ! from CG2R66 CG2R61 CG331, PENALTY= 0.9 FPH2 PF5 CG2R66 CG2R61 CG331 45.80 120.00 ! NAMODEL difluorotoluene CG2R66 CG2R61 NG2R60 20.00 124.00 ! 3FLP, 3-fluoropyridine. Kenno: copied from pyridine while retrofitting CG2R66 ==> re-optimize CG2R66 CG2R61 NG2S1 40.00 120.00 35.00 2.4162 ! 2FBD, 2-fluoroanilide patch. Kenno: copied from RETINOL TMCH/MECH while retrofitting CG2R66 ==> re-optimize CG2R66 CG2R61 OG311 45.20 120.00 ! from CG2R61 CG2R61 OG311, PENALTY= 1.5 YOF CG2R66 CG2R61 HGR62 30.00 121.50 22.00 2.15250 ! NAMODEL difluorotoluene CG2R67 CG2R61 NG2R60 20.00 124.00 ! PYRIDINE pyridine, yin CG2R67 CG2R61 HGR61 30.00 120.00 ! BIPHENYL ANALOGS, peml CG2R67 CG2R61 HGR62 30.00 120.00 ! BIPHENYL ANALOGS, peml CG2RC0 CG2R61 NG2R62 20.00 119.00 ! PUR9, purine(N9H); PUR7, purine(N7H), kevo CG2RC0 CG2R61 NG2S3 60.00 121.00 ! from CG2R61 CG2R61 NG2S3, PENALTY= 1.5 4IN CG2RC0 CG2R61 OG311 45.20 120.00 ! 7MGe, from CG2R61 CG2R61 OG311, not optimized, yxu, RNA CG2RC0 CG2R61 OG312 40.00 120.00 ! from CG2R61 CG2R61 OG312, penalty= 1.5 TQQ CG2RC0 CG2R61 CLGR1 60.00 120.00 ! from CG2R61 CG2R61 CLGR1, PENALTY= 1.5 CTE CG2RC0 CG2R61 HGR61 30.00 120.00 22.00 2.14600 ! 122 INDO/TRP CG2RC0 CG2R61 HGR62 30.00 121.50 ! 22.00 2.16830 ! PUR7, purine(N7H); PUR9, purine(N9H), kevo CG321 CG2R61 NG2R60 45.80 122.30 ! 2AEPD, 2-ethylamino-pyridine CDCA conjugate, cacha CG331 CG2R61 NG2R60 45.80 122.30 ! 3A2MPD, 3-amino-2-methyl-pyridine CDCA conjugate, cacha NG2P1 CG2R61 HGR62 35.00 113.00 ! K2C, yxu, RNA NG2R60 CG2R61 BRGR1 45.00 120.00 ! 3A6BPD, Gamma-3-Amino-6-bromo Pyridine GA CDCA Amide, cacha NG2R60 CG2R61 HGR62 30.00 116.00 35.00 2.10000 ! PYR1, pyridine %%% Kenno: 112->116 NG2R61 CG2R61 HGR62 33.00 115.00 ! URA24S, 2,4(1H,3H)-pyrimidinedithione, isg NG2R62 CG2R61 OG311 45.20 120.00 ! 7MGe, from CG2R61 CG2R61 OG311, not optimized, yxu, RNA NG2R62 CG2R61 HGR62 30.00 116.00 35.00 2.10000 ! PYRD, pyridazine %%% Kenno: 112->116 NG2RC0 CG2R61 HGR62 30.00 118.60 ! INDZ, indolizine, kevo CG2O1 CG2R62 CG2R62 10.00 131.80 ! NA nad/ppi, jjp1/adm jr. 7/95 CG2O4 CG2R62 CG2R62 50.00 120.00 ! 5FC, yxu, RNA CG2O4 CG2R62 CG2R64 65.00 122.20 ! 5FC, yxu, RNA CG2R61 CG2R62 CG2R62 40.00 121.00 ! RIN, coumarin, isg CG2R61 CG2R62 CG2R63 120.00 122.30 ! YTHY, 2,4(1H,3H)-quinazolinedione, isg CG2R61 CG2R62 NG2R61 23.00 116.10 ! YTHY, 2,4(1H,3H)-quinazolinedione, isg CG2R61 CG2R62 NG2R62 30.00 118.00 ! TC243C, 4(3H)-quinazolinone, isg CG2R61 CG2R62 OG3R60 40.00 119.70 ! RIN, coumarin, isg CG2R62 CG2R62 CG2R62 40.00 118.00 ! NA nad/ppi, jjp1/adm jr. 7/95 CG2R62 CG2R62 CG2R63 120.00 116.70 ! NA T CG2R62 CG2R62 CG2R64 85.00 117.80 ! NA C CG2R62 CG2R62 CG2R67 40.00 121.00 ! pyo3b, from CG2R61 CG2R62 CG2R62, fylin CG2R62 CG2R62 CG311 40.00 124.20 ! CMU, from CG2R62 CG2R62 CG331, yxu, RNA CG2R62 CG2R62 CG321 40.00 123.00 ! 5CU, yxu, RNA CG2R62 CG2R62 CG324 45.80 125.80 ! SAU, yxu, RNA CG2R62 CG2R62 CG331 40.00 124.20 ! NA 5mc, adm jr. 9/9/93 CG2R62 CG2R62 NG2R61 85.00 122.90 ! NA C CG2R62 CG2R62 NG2R62 20.00 121.00 ! TC243C, 4(3H)-quinazolinone, isg CG2R62 CG2R62 NG2R67 85.00 122.90 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone; from CG2R62 CG2R62 NG2R61; isg CG2R62 CG2R62 OG301 120.00 120.30 ! MOU, yxu, 21/2/14, RNA CG2R62 CG2R62 OG311 51.00 123.80 ! 5HU, yxu, RNA CG2R62 CG2R62 OG3R60 10.00 119.30 ! RIN, coumarin, isg CG2R62 CG2R62 HGR62 42.00 119.00 ! NA nadh/ppi, jjp1/adm jr. 7/95 CG2R62 CG2R62 HGR63 80.00 120.50 ! NA nad/ppi, jjp1/adm jr. 7/95 CG2R63 CG2R62 CG2R64 4.45 116.76 ! flavin CG2R63 CG2R62 CG2R67 120.00 122.30 ! pyo2b, from CG2R61 CG2R62 CG2R63, fylin CG2R63 CG2R62 CG311 43.00 121.20 ! CMU, yxu, RNA CG2R63 CG2R62 CG321 61.00 119.10 ! 5CU, yxu, RNA CG2R63 CG2R62 CG324 42.00 117.50 ! SAU, yxu, RNA CG2R63 CG2R62 CG331 38.00 118.70 ! NA T, c5 methyl CG2R63 CG2R62 NG311 42.76 109.62 ! flavin CG2R63 CG2R62 OG301 110.00 123.00 ! MOU, yxu, 21/2/14, RNA CG2R63 CG2R62 OG311 49.00 117.50 ! 5HU, yxu, RNA CG2R63 CG2R62 HGR62 30.00 120.30 ! NA U, h5 CG2R64 CG2R62 CG321 46.00 118.50 ! HMC, from 5MC, yxu, RNA CG2R64 CG2R62 CG331 46.00 118.90 ! 5MC, yxu, RNA CG2R64 CG2R62 NG311 24.48 120.35 ! flavin CG2R64 CG2R62 HGR62 38.00 120.10 ! NA C h5 CG2R67 CG2R62 NG2R61 23.00 116.10 ! pyo3b, from CG2R61 CG2R62 NG2R61, fylin CG2R67 CG2R62 NG2R62 30.00 118.00 ! PYRF, from CG2R61 CG2R62 NG2R62, fylin CG2R67 CG2R62 HGR62 42.00 119.00 ! pyo3b, from CG2R62 CG2R62 HGR62, fylin CG2R67 CG2R62 HGR63 80.00 120.50 ! PIUB, from CG2R62 CG2R62 HGR63, fylin NG2R61 CG2R62 NG2R62 50.00 124.00 ! PYRH, from NG2R61 CG2R64 NG2R62, fylin NG2R61 CG2R62 HGR62 44.00 115.00 ! NA C, h6 NG2R61 CG2R62 HGR63 80.00 117.50 ! NA nad/ppi, jjp1/adm jr. 7/95 NG2R62 CG2R62 OG311 89.00 121.00 90.0 2.308 ! enoU, yxu, RNA NG2R62 CG2R62 HGR62 23.50 120.00 35.00 2.10000 ! 43HPY, 4(3H)-pyrimidinone, isg. Adjusting angle without UB (from NG2R62 CG2R61 HGR62) is problematic ==> RE-OPTIMIZE! NG2R62 CG2R62 HGR63 50.50 118.50 ! PYRH, fylin NG2R67 CG2R62 HGR62 44.00 118.10 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone, isg CG2R61 CG2R63 NG2R61 59.00 111.90 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg CG2R61 CG2R63 NG2R67 59.00 113.40 ! 3PH24S, 2,3-dihydro-3-phenyl-2-thioxo-4(1H)pyrimidinethione; from YTS2; isg CG2R61 CG2R63 SG2D1 38.00 125.10 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg CG2R62 CG2R63 CG2R62 10.00 120.80 ! 4PYO, 4(1H)-pyridinone; from CG2R62 CG2R62 CG2R62; isg CG2R62 CG2R63 NG2R61 70.00 113.50 ! NA T, adm jr. 11/97 CG2R62 CG2R63 NG2R62 80.00 117.80 ! 1PC, yxu, RNA CG2R62 CG2R63 NG2R67 70.00 115.70 ! 1PH2PO, 1-phenyl-2(1H)-pyridinone; from CG2R62 CG2R62 NG2R61; isg CG2R62 CG2R63 OG2D4 100.00 124.60 ! NA T, o4 CG2R62 CG2R63 OG3R60 10.00 121.50 ! RIN, coumarin, isg CG2R62 CG2R63 SG2D1 52.00 123.50 ! YT2S, 2,4(1H,3H)-quinazolinedithione, isg CG2RC0 CG2R63 NG2R61 70.00 107.80 ! NA Gua 6R) CG2RC0 CG2R63 NG2RC0 70.00 108.00 ! DWG, yxu, angsum 04/15, RNA CG2RC0 CG2R63 OG2D4 50.00 124.70 ! NA Gua NG2P1 CG2R63 NG2R61 61.00 115.60 ! 3MC, yxu, RNA NG2P1 CG2R63 OG2D4 80.00 125.00 ! 3MC, yxu, RNA NG2R61 CG2R63 NG2R61 50.00 114.00 ! NA U NG2R61 CG2R63 NG2R62 50.00 116.80 ! NA C NG2R61 CG2R63 NG2R67 50.00 114.00 ! 3PHURA, 3-phenyl-2,4(1H,3H)-pyrimidinedione; from NG2R61 CG2R63 NG2R61, NA; isg NG2R61 CG2R63 OG2D4 130.00 119.40 ! NA C, o2 NG2R61 CG2R63 SG2D1 56.00 123.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg NG2R61 CG2R63 SEGD1 65.00 122.50 ! SEU, yxu, to be reoptimized, RNA NG2R62 CG2R63 OG2D4 130.00 123.80 ! NA C NG2R62 CG2R63 SG2D1 70.00 123.70 ! 2SC, yxu, RNA NG2R67 CG2R63 OG2D4 130.00 119.70 ! 1PH2PO, 1-phenyl-2(1H)-pyridinone; from NG2R61 CG2R63 OG2D4; isg NG2R67 CG2R63 SG2D1 56.00 123.00 ! 3PH2SR, 2,3-dihydro-3-phenyl-2-thioxo-4(1H)pyrimidinone; from YTS2; isg NG2RC0 CG2R63 OG2D4 97.00 122.10 ! DWG, yxu, angsum 04/15, RNA OG2D4 CG2R63 OG3R60 20.00 113.90 ! RIN, coumarin, isg CG2R61 CG2R64 NG2D1 48.00 119.00 60.00 2.5830 ! K2Cn (model: nmcy), yxu, angsum 04/15, RNA CG2R61 CG2R64 NG2P1 60.00 110.00 51.00 2.5600 ! K2C (model: ncyp), yxu, angsum 04/15, RNA CG2R61 CG2R64 NG2R51 40.00 120.00 ! PIPA model for D3R, xxwy CG2R61 CG2R64 NG2R60 20.00 124.00 ! 2AMP, 2-amino pyridine, from PYR1, pyridine, kevo CG2R61 CG2R64 NG2R61 33.49 115.66 ! flavin CG2R61 CG2R64 NG2R62 20.00 128.00 ! 18NFD, 1,8-naphthyridine, erh CG2R61 CG2R64 NG2S1 40.00 120.00 35.00 2.4162 ! 2AMP, 2-Amino pyridine, from PACP, p-acetamide-phenol, kevo CG2R61 CG2R64 NG2S3 60.00 118.50 ! 2SC, cgenff_compromise, xxwy, KEVO: exocyclic N in 2SC planar, issue with CGenFF atom types?, RNA CG2R61 CG2R64 NG311 63.00 121.00 ! bepa, from 4MC, yxu, RNA CG2R62 CG2R64 NG2D1 48.00 124.50 43.00 2.5120 ! 3MCn, yxu, RNA CG2R62 CG2R64 NG2P1 52.00 120.30 35.00 2.3600 ! 3MC, yxu, RNA CG2R62 CG2R64 NG2R61 80.00 120.20 ! 3MCn, yxu, RNA CG2R62 CG2R64 NG2R62 85.00 119.30 ! NA C CG2R62 CG2R64 NG2S1 40.00 118.00 35.00 2.2420 ! 4AC, yxu, RNA CG2R62 CG2R64 NG2S3 81.00 118.40 ! NA C CG2R62 CG2R64 NG301 67.00 120.70 ! TMC, yxu CG2R62 CG2R64 NG311 61.00 119.00 ! 4MC, yxu, RNA CG2RC0 CG2R64 NG2D1 48.00 124.50 43.00 2.5120 ! 1MAn, from 3MCn CG2R62 CG2R64 NG2D1, yxu, RNA CG2RC0 CG2R64 NG2P1 52.00 119.00 35.00 2.3600 ! 1MA, from 3MC CG2R62 CG2R64 NG2P1, yxu, angsum, RNA CG2RC0 CG2R64 NG2R61 80.00 120.20 ! 1MAn, from 3MCn CG2R62 CG2R64 NG2R61, yxu, RNA CG2RC0 CG2R64 NG2R62 60.00 110.70 ! NA Ade 6R) CG2RC0 CG2R64 NG2S0 35.00 126.00 15.00 2.3800 ! 66A (m6pa), yxu, RNA CG2RC0 CG2R64 NG2S1 40.00 118.00 35.00 2.2420 ! 6AA, from 4AC CG2R62 CG2R64 NG2S1, yxu, RNA CG2RC0 CG2R64 NG2S3 50.00 118.60 ! NA Ade CG2RC0 CG2R64 NG301 40.00 120.00 ! M6A, yxu CG2RC0 CG2R64 NG311 61.00 119.00 ! 6MA, from 4MC CG2R62 CG2R64 NG311, yxu, RNA CG331 CG2R64 NG2R62 63.50 116.00 ! 2MA, yxu, RNA NG2D1 CG2R64 NG2P1 63.00 121.00 32.00 2.4830 ! K2C (model: ncyp), yxu, angsum 04/15, RNA NG2D1 CG2R64 NG2R61 90.00 116.80 ! 3MCn, yxu, RNA NG2D1 CG2R64 NG2R62 41.00 124.00 85.00 2.5620 ! K2Cn (model: nmcy), yxu, angsum 04/15, RNA NG2P1 CG2R64 NG2P1 50.00 118.00 40.00 2.2750 ! 3MC, yxu, RNA NG2P1 CG2R64 NG2R62 70.00 122.00 ! 1MA, from NG2R61 CG2R64 NG2R62, yxu, angsum, RNA NG2P1 CG2R64 HGR62 48.00 112.60 ! 1MA, from un-angsumed NG2R61 CG2R64 HGR62, yxu, RNA NG2R51 CG2R64 NG2R60 40.00 116.00 ! PIPA model for D3R, xxwy NG2R60 CG2R64 NG2S1 40.00 120.00 35.00 2.4162 ! 2AMP, 2-Amino pyridine, from PACP, p-acetamide-phenol, cacha (verified by kevo) NG2R60 CG2R64 NG311 78.00 119.70 ! bepa, from 4MC, yxu, RNA NG2R61 CG2R64 NG2R62 70.00 122.20 ! NA Gua 6R) NG2R61 CG2R64 NG2S3 95.00 115.40 ! NA Gua n2 NG2R61 CG2R64 NG301 24.88 119.60 ! flavin NG2R61 CG2R64 NG311 73.00 120.00 ! MMG, from K2Cn, yxu, RNA NG2R61 CG2R64 SG311 20.00 121.80 ! 4O2SM, 2-(methylthio)-4(3H)-pyrimidinone; from CG2R61 CG2R61 SG311; isg NG2R61 CG2R64 HGR62 80.00 119.00 ! TC243C, 4(3H)-quinazolinone, isg NG2R62 CG2R64 NG2R62 60.00 128.00 ! NA Ade 6R) %%% TEST 133.0 -> 122.2 %%% NG2R62 CG2R64 NG2R67 70.00 125.00 ! 43PPY, 3-phenyl-4(3H)-pyrimidinone; from NG2R61 CG2R64 NG2R62; isg NG2R62 CG2R64 NG2S0 35.00 120.00 10.00 2.2500 ! 66A (m6pa), yxu, RNA NG2R62 CG2R64 NG2S1 44.00 122.70 35.00 2.4162 ! 4AC, yxu, RNA NG2R62 CG2R64 NG2S3 95.00 122.40 ! NA Gua NG2R62 CG2R64 NG301 78.00 120.00 ! TMC, yxu NG2R62 CG2R64 NG311 66.00 121.70 ! 4MC, yxu, RNA NG2R62 CG2R64 SG311 54.00 116.00 ! 2SMPYR, 2-(methylthio)-pyrimidine; from CG2R61 CG2R61 SG311; isg NG2R62 CG2R64 HGR62 38.00 116.00 ! NA Ade h2 %%% TEST 113.5 -> 118.9 %%% NG2R67 CG2R64 HGR62 80.00 119.00 ! 43PPY, 3-phenyl-4(3H)-pyrimidinone; from NG2R61 CG2R64 HGR62, TC243C; isg CG2R61 CG2R66 CG2R61 40.00 122.50 35.00 2.4162 ! NAMODEL difluorotoluene CG2R61 CG2R66 CG2R66 40.00 122.50 35.00 2.4162 ! from CG2R61 CG2R66 CG2R61, PENALTY= 1.5 F2F PF5 CG2R61 CG2R66 CG2R67 40.00 122.50 35.00 2.4162 ! PYO2F, from CG2R61 CG2R66 CG2R61, fylin CG2R61 CG2R66 CG2RC0 40.00 122.50 35.00 2.4162 ! from CG2R61 CG2R66 CG2R61, PENALTY= 1.5 4FW CG2R61 CG2R66 FGR1 60.00 118.75 ! NAMODEL difluorotoluene CG2R66 CG2R66 CG2R66 40.00 122.50 35.00 2.4162 ! from CG2R61 CG2R66 CG2R61, PENALTY= 3 PF5 CG2R66 CG2R66 FGR1 60.00 118.75 ! from CG2R61 CG2R66 FGR1, PENALTY= 1.5 F2F PF5 CG2R67 CG2R66 FGR1 60.00 118.75 ! PYO2F, from CG2R61 CG2R66 FGR1, fylin CG2RC0 CG2R66 FGR1 60.00 118.75 ! from CG2R61 CG2R66 FGR1, PENALTY= 1.5 4FW CG2R61 CG2R67 CG2R61 40.00 120.00 ! BIPHENYL ANALOGS, peml CG2R61 CG2R67 CG2R66 40.00 120.00 ! PYO2F, from CG2R61 CG2R67 CG2R61, fylin CG2R61 CG2R67 CG2R67 40.00 120.00 ! BIPHENYL ANALOGS, peml CG2R61 CG2R67 CG2RC0 50.00 120.00 ! CRBZ, carbazole, erh CG2R61 CG2R67 NG2R60 58.00 126.80 ! 22BPY, 2,2'-bipyridine, kevo CG2R61 CG2R67 NG2R67 50.00 120.00 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone, isg CG2R62 CG2R67 CG2R62 40.00 120.00 ! pyo3b, from CG2R61 CG2R67 CG2R61, fylin CG2R62 CG2R67 CG2R67 40.00 120.00 ! pyo3b, from CG2R61 CG2R67 CG2R67, fylin CG2R66 CG2R67 CG2R67 40.00 120.00 ! PYO2F, from CG2R61 CG2R67 CG2R67, fylin CG2R67 CG2R67 CG2RC0 55.00 110.00 ! CRBZ, carbazole, erh CG2R67 CG2R67 NG2R60 44.00 113.20 ! 22BPY, 2,2'-bipyridine, kevo CG2R71 CG2R71 CG2R71 30.00 128.60 ! AZUL, Azulene, kevo CG2R71 CG2R71 CG2RC7 90.00 129.30 ! AZUL, Azulene, kevo CG2R71 CG2R71 HGR71 37.00 115.70 ! AZUL, Azulene, kevo CG2RC7 CG2R71 HGR71 32.00 115.00 ! AZUL, Azulene, kevo CG25C1 CG2RC0 CG2R61 40.00 125.00 ! MEOI, methyleneoxindole, kevo & xxwy CG25C1 CG2RC0 CG2RC0 20.00 107.00 ! MEOI, methyleneoxindole, kevo & xxwy CG25C2 CG2RC0 CG2R61 40.00 125.00 ! MEOI, methyleneoxindole, kevo & xxwy CG25C2 CG2RC0 CG2RC0 20.00 107.00 ! MEOI, methyleneoxindole, kevo & xxwy CG2R51 CG2RC0 CG2R61 130.00 132.00 !adm,dec06 133.50 ! INDO/TRP CG2R51 CG2RC0 CG2R63 130.00 132.00 ! prf, ashalini CG2R51 CG2RC0 CG2R66 130.00 132.00 ! from CG2R51 CG2RC0 CG2R61, PENALTY= 1.5 4FW CG2R51 CG2RC0 CG2RC0 85.00 108.00 ! INDO/TRP CG2R51 CG2RC0 NG2RC0 90.00 109.20 ! INDZ, indolizine, kevo CG2R52 CG2RC0 CG2R61 60.00 134.10 ! INDA, 1H-indazole, kevo CG2R52 CG2RC0 CG2RC0 90.00 105.90 ! INDA, 1H-indazole, kevo CG2R61 CG2RC0 CG2R67 50.00 120.00 ! CRBZ, carbazole, erh CG2R61 CG2RC0 CG2RC0 50.00 120.00 !adm,dec06 110.00 ! INDO/TRP CG2R61 CG2RC0 CG3C50 50.00 130.00 ! MSCH model for D3R, xxwy CG2R61 CG2RC0 CG3C52 60.00 130.00 ! 3HIN, 3H-indole, kevo CG2R61 CG2RC0 NG2R50 130.00 130.00 ! ZIMI, benzimidazole, kevo CG2R61 CG2RC0 NG2R51 130.00 132.60 !adm,dec06 129.50 ! INDO/TRP CG2R61 CG2RC0 NG2R52 130.00 130.00 ! 7MGe, from CG2R61 CG2RC0 NG2R50, not optimized, yxu, RNA CG2R61 CG2RC0 NG2R53 50.00 130.00 ! MSCH model for D3R, xxwy CG2R61 CG2RC0 NG2RC0 80.00 118.80 ! INDZ, indolizine, kevo CG2R61 CG2RC0 NG3C51 35.00 130.70 ! INDI, indoline, kevo CG2R61 CG2RC0 OG2R50 100.00 129.40 ! ZFUR, benzofuran, kevo CG2R61 CG2RC0 OG3C51 50.00 125.30 !126.60 ZDOL, 1,3-benzodioxole, kevo CG2R61 CG2RC0 SG2R50 45.00 123.70 ! ZTHP, benzothiophene, kevo CG2R61 CG2RC0 BG201 35.00 130.70 ! BICB,BINB Boronic acid, sr CG2R63 CG2RC0 CG2RC0 70.00 119.60 ! NA Gua 6R) bridgeC5 CG2R63 CG2RC0 NG2R50 125.00 129.00 ! NA Gua bridgeC5 CG2R63 CG2RC0 NG2R52 85.00 126.50 ! 7MG, yxu, RNA CG2R64 CG2RC0 CG2RC0 60.00 121.00 ! NA Ade 6R) bridgeC5 CG2R64 CG2RC0 NG2R50 100.00 129.00 ! NA Ade bridgeC5 CG2R66 CG2RC0 CG2RC0 50.00 120.00 ! from CG2R61 CG2RC0 CG2RC0, PENALTY= 1.5 4FW CG2R67 CG2RC0 CG3C52 110.00 110.00 ! FLRN, Fluorene, erh CG2R67 CG2RC0 NG2R51 100.00 105.70 ! CRBZ, carbazole, erh CG2RC0 CG2RC0 CG3C50 70.00 110.00 ! MSCH model for D3R, xxwy CG2RC0 CG2RC0 CG3C52 110.00 110.00 ! 3HIN, 3H-indole, kevo CG2RC0 CG2RC0 NG2R50 100.00 110.00 ! NA Ade 5R) bridgeC5 CG2RC0 CG2RC0 NG2R51 100.00 105.70 ! NA Ade 5R) bridgeC4 CG2RC0 CG2RC0 NG2R52 72.00 106.90 ! 7MG, yxu, RNA CG2RC0 CG2RC0 NG2R53 70.00 110.00 ! MSCH model for D3R, xxwy CG2RC0 CG2RC0 NG2R61 59.00 127.40 ! DWG, yxu, RNA CG2RC0 CG2RC0 NG2R62 60.00 127.40 ! NA Ade 6R) bridgeC4 CG2RC0 CG2RC0 NG3C51 100.00 109.30 ! INDI, indoline, kevo CG2RC0 CG2RC0 OG2R50 110.00 110.60 ! ZFUR, benzofuran, kevo CG2RC0 CG2RC0 OG3C51 80.00 114.70 !113.50 ZDOL, 1,3-benzodioxole, kevo CG2RC0 CG2RC0 SG2R50 70.00 116.30 ! ZTHP, benzothiophene, kevo CG2RC0 CG2RC0 BG201 100.00 109.30 ! BICB,BINB Boronic acid, sr NG2R50 CG2RC0 NG2R61 20.00 131.00 ! DWG, yxu, RNA NG2R50 CG2RC0 NG2R62 20.00 122.60 ! PUR7, purine(N7H), kevo NG2R50 CG2RC0 NG2RC0 140.00 112.60 ! DWG, yxu, RNA NG2R51 CG2RC0 NG2R61 100.00 126.90 ! DWG, from NG2R51 CG2RC0 NG2R62, yxu, RNA NG2R51 CG2RC0 NG2R62 100.00 126.90 ! NA Ade bridgeC4 NG2R52 CG2RC0 NG2R62 72.00 126.90 ! 7MG, yxu, RNA NG2R61 CG2RC0 NG2RC0 68.00 116.40 ! DWG, yxu, RNA CG2R51 CG2RC7 CG2R71 30.00 122.70 ! AZUL, Azulene, kevo CG2R51 CG2RC7 CG2RC7 110.00 109.50 ! AZUL, Azulene, kevo CG2R71 CG2RC7 CG2RC7 30.00 127.80 ! AZUL, Azulene, kevo CG2D1 CG301 CG311 32.00 112.20 ! CHOLEST cholesterol CG2D1 CG301 CG321 32.00 112.20 ! CHOLEST cholesterol CG2D1 CG301 CG331 32.00 112.20 ! CHOLEST cholesterol CG2DC1 CG301 CG321 32.00 112.20 ! RETINOL MECH CG2DC1 CG301 CG331 32.00 112.20 ! RETINOL MECH CG2DC2 CG301 CG321 32.00 112.20 ! RETINOL MECH CG2DC2 CG301 CG331 32.00 112.20 ! RETINOL MECH CG2O3 CG301 CG331 52.00 108.00 ! AMOL, alpha-methoxy-lactic acid, og CG2O3 CG301 OG301 45.00 109.00 ! AMOL, alpha-methoxy-lactic acid, og CG2O3 CG301 OG303 45.00 109.00 ! from CG2O3 CG301 OG301, PENALTY= 3 QPA CG2O3 CG301 OG311 75.70 110.10 ! AMOL, alpha-methoxy-lactic acid, og CG2O3 CG301 SG311 65.04 103.43 ! QPA, by ac_aa CG2R61 CG301 CG331 51.80 107.50 ! from CG2R61 CG311 CG331, PENALTY= 8 TBP4 CG311 CG301 CG311 58.35 113.50 11.16 2.561 ! CA, CHOLIC ACID, cacha, 03/06 CG311 CG301 CG321 58.35 113.50 11.16 2.561 ! CA, CHOLIC ACID, cacha, 03/06 CG311 CG301 CG331 58.35 113.50 11.16 2.561 ! CA, CHOLIC ACID, cacha, 03/06 CG311 CG301 OG311 75.70 110.10 ! from CG331 CG301 OG311, PENALTY= 1.5 TS9 CG321 CG301 CG321 58.35 113.50 11.16 2.561 ! CHOLEST cholesterol CG321 CG301 CG331 58.35 113.50 11.16 2.561 ! RETINOL TMCH/MECH CG321 CG301 OG301 45.50 114.50 ! DMBU, dimethoxybutane, sna CG331 CG301 CG331 58.35 113.50 11.16 2.561 ! RETINOL TMCH/MECH CG331 CG301 OG301 45.00 111.50 ! AMOL, alpha-methoxy-lactic acid, og CG331 CG301 OG302 75.70 110.10 ! AMGT, Alpha Methyl Gamma Tert Butyl Glu Acid CDCA Amide, cacha CG331 CG301 OG303 75.70 110.10 ! from CG331 CG301 OG302, PENALTY= 2.5 QPA CG331 CG301 OG311 75.70 110.10 ! AMOL, alpha-methoxy-lactic acid, og CG331 CG301 SG311 63.93 109.23 ! LE1, by ac_aa CG331 CG301 CLGA3 97.00 111.20 ! TCLE CG331 CG301 BRGA3 98.00 111.20 ! TBRE OG301 CG301 OG301 70.49 107.00 ! DMOP, dimethoxypropane, sna OG301 CG301 OG311 45.00 116.50 ! AMOL, alpha-methoxy-lactic acid, og OG303 CG301 SG311 61.42 112.28 ! QPA, by ac_aa CLGA3 CG301 CLGA3 95.00 109.00 ! TCLE BRGA3 CG301 BRGA3 90.00 110.50 ! TBRE CG2R61 CG302 FGA3 50.00 115.00 30.00 2.3570 ! from CG2R61 CG312 FGA2, PENALTY= 6.1 TFG2 TFG3 TFG4 CG311 CG302 FGA3 42.00 112.00 30.00 2.3570 ! from CG321 CG302 FGA3, PENALTY= 0.6 TFLE CG314 CG302 FGA3 28.50 104.37 22.62 2.9305 ! FLA, by ac_aa CG321 CG302 FGA3 42.00 112.00 30.00 2.357 ! TFE, trifluoroethanol CG331 CG302 FGA3 42.00 112.00 30.00 2.357 ! FLUROALK fluoroalkanes FGA3 CG302 FGA3 118.00 107.00 30.00 2.155 ! FLUROALK fluoroalkanes CG2D1 CG311 CG2D1 30.00 114.00 ! from CG2D1 CG321 CG2D1, PENALTY= 4 ACZ CG2D1 CG311 CG321 32.00 112.20 ! from CG2D1 CG321 CG321, PENALTY= 4 ACZ CG2D1 CG311 HGA1 45.00 111.50 ! from CG2D1 CG321 HGA2, PENALTY= 4 ACZ CG2O1 CG311 CG2O3 42.43 106.78 ! FGL, by ac_aa CG2O1 CG311 CG301 52.00 108.00 ! from CG2O1 CG311 CG311, PENALTY= 1.2 4HH LYX CG2O1 CG311 CG311 52.00 108.00 ! PROT Alanine Dipeptide ab initio calc's (LK) CG2O1 CG311 CG321 52.00 108.00 ! PROT Alanine Dipeptide ab initio calc's (LK) CG2O1 CG311 CG331 52.00 108.00 ! PROT Alanine Dipeptide ab initio calc's (LK) CG2O1 CG311 NG2S0 50.00 107.00 ! from CG2O1 CG311 NG2S1, PENALTY= 1 MAA CG2O1 CG311 NG2S1 50.00 107.00 ! PROT Alanine Dipeptide ab initio calc's (LK) CG2O1 CG311 OG311 112.00 111.00 ! from CG2O5 CG311 OG311, PENALTY= 3 4HH AHB GHG CG2O1 CG311 SG311 51.61 109.77 ! LYX, by ac_aa CG2O1 CG311 HGA1 50.00 109.50 ! PROT Alanine Dipeptide ab initio calc's (LK) CG2O2 CG311 CG2O3 40.74 113.99 ! CGUH, by ac_aa CG2O2 CG311 CG2R61 40.00 107.50 ! cmbz, yxu, RNA CG2O2 CG311 CG2R62 40.00 107.50 ! CMU, from cmbz, yxu, RNA CG2O2 CG311 CG311 52.00 108.00 ! HWG, from CG2O2 CG311 CG321, yxu, RNA CG2O2 CG311 CG321 52.00 108.00 ! PROT adm jr. 5/02/91, acetic acid pure solvent CG2O2 CG311 CG331 52.00 108.00 ! hpme, from CG2O2 CG311 CG321, not optimized, yxu, RNA CG2O2 CG311 NG2R53 50.00 107.00 ! drug design project, xxwy CG2O2 CG311 NG2S1 50.00 107.00 ! PROT adm jr. 5/02/91, acetic acid pure solvent CG2O2 CG311 NG321 43.70 110.00 ! 5UHA, from CG2O2 CG321 NG321, yxu, RNA CG2O2 CG311 OG311 110.00 106.70 ! CMU, yxu, RNA CG2O2 CG311 HGA1 50.00 109.50 ! PROT adm jr. 5/02/91, acetic acid pure solvent CG2O3 CG311 CG2O3 45.44 124.90 ! CGU, by ac_aa CG2O3 CG311 CG2R61 51.80 107.50 ! FBIF, Fatty acid Binding protein Inhibitor F, cacha CG2O3 CG311 CG2R62 58.00 104.50 ! HCU, yxu, RNA CG2O3 CG311 CG311 52.00 108.00 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters CG2O3 CG311 CG321 52.00 108.00 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters CG2O3 CG311 CG331 52.00 108.00 ! PROT adm jr. 4/09/92, for ALA cter CG2O3 CG311 NG2R53 50.00 107.00 ! drug design project, xxwy CG2O3 CG311 NG2S1 50.00 107.00 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters CG2O3 CG311 OG301 45.00 109.00 ! CC321 CC3163 OC3C61 optimize on PROA, gk (not affected by mistake) CG2O3 CG311 OG302 45.00 109.00 ! from CG2O3 CG311 OG301, PENALTY= 0.5 ASL CG2O3 CG311 OG311 80.00 107.00 ! HCU, yxu, RNA CG2O3 CG311 SG311 56.98 105.35 ! 0TD CML, by ac_aa CG2O3 CG311 HGA1 50.00 109.50 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters CG2O4 CG311 CG311 52.00 108.00 ! amba, from CG2O2 CG311 CG321, not optimized, yxu, RNA CG2O4 CG311 CG321 52.00 108.00 ! from CG2O2 CG311 CG321, PENALTY= 2 LED CG2O4 CG311 CG331 52.00 108.00 ! from CG2O2 CG311 CG321, PENALTY= 2.9 LED LVN CG2O4 CG311 NG2S1 50.00 107.00 ! amba, from CG2O2 CG311 NG2S1, not optimized, yxu, RNA CG2O4 CG311 HGA1 50.00 109.50 ! amba, from CG2O5 CG311 HGA1, not optimized, yxu, RNA CG2O5 CG311 OG311 112.00 111.00 ! BIPHENYL ANALOGS unmodified, peml ! reset by kevo to value from CG2O5 CG311 OG312 ==> RE-OPTIMIZE !!! CG2O5 CG311 OG312 130.00 111.00 ! BIPHENYL ANALOGS unmodified, peml CG2O5 CG311 HGA1 50.00 109.50 ! BIPHENYL ANALOGS from PROT Alanine Dipeptide ab initio calc's (LK) consistent with adm 11/08 CG2R51 CG311 CG331 58.35 114.00 ! from CG2R51 CG321 CG331, penalty= 4 HTR CG2R51 CG311 OG311 74.65 107.75 ! HTR, by ac_aa CG2R51 CG311 HGA1 55.00 109.50 ! from CG2R51 CG321 HGA2, PENALTY= 4 HTR CG2R53 CG311 CG311 59.00 111.00 ! from CG2R53 CG321 CG331, PENALTY= 5.5 CRF B2H CRO CG2R53 CG311 CG321 59.00 111.00 ! from CG2R53 CG321 CG331, PENALTY= 4.9 SWG GYS CH6 CR8D DYG CG2R53 CG311 CG331 59.00 111.00 ! from CG2R53 CG321 CG331, PENALTY= 4 MDO PIA CG2R53 CG311 NG2S1 54.56 107.92 ! MDO, by ac_aa CG2R53 CG311 HGA1 55.00 109.50 ! from CG2R53 CG321 HGA2, PENALTY= 4 SWG CRF B2H CRO MDO PIA GYS CH6 CR8D CG2R61 CG311 CG2R61 51.80 107.50 ! from CG2R61 CG321 CG2R61, PENALTY= 4 2GX CYF DIPH CG2R61 CG311 CG321 51.80 107.50 ! Slack parameter from difluorotoluene picked up by FBIC ==> RE-OPTIMIZE !!! CG2R61 CG311 CG331 51.80 107.50 ! FBIB, Fatty Binding Inhibitior B, cacha CG2R61 CG311 OG311 82.00 112.80 ! cmbz, yxu, RNA CG2R61 CG311 HGA1 43.00 111.00 ! NAMODEL difluorotoluene CG2R62 CG311 OG311 82.00 112.80 ! CMU, from cmbz, yxu, RNA CG2R62 CG311 HGA1 43.00 111.00 ! CMU, from CG2R61 CG311 HGA1, yxu, RNA CG301 CG311 CG311 52.00 108.00 ! CA, CHOLIC ACID, cacha, 03/06 CG301 CG311 CG321 58.35 113.50 11.16 2.561 ! CA, CHOLIC ACID, cacha, 03/06 CG301 CG311 CG331 58.35 113.50 11.16 2.5610 ! from CG301 CG311 CG321, PENALTY= 0.9 TS9 CG301 CG311 OG311 75.70 110.10 ! from CG311 CG311 OG311, PENALTY= 1.2 4HH LYX TS9 CG301 CG311 HGA1 34.60 110.10 22.53 2.179 ! CA, CHOLIC ACID, cacha, 03/06 CG302 CG311 CG321 53.35 108.65 7.96 2.4926 ! from CG331 CG311 CG302, TFLE CG302 CG311 CG331 53.35 108.65 7.96 2.4926 ! TFLE, by ac_aa CG302 CG311 HGA1 34.60 110.10 22.53 2.1790 ! from CG302 CG321 HGA2, PENALTY= 4 TFLE CG311 CG311 CG311 53.35 111.00 8.00 2.56100 ! PROT alkane update, adm jr., 3/2/92 CG311 CG311 CG321 53.35 111.00 8.00 2.56100 ! PROT alkane update, adm jr., 3/2/92 CG311 CG311 CG331 53.35 108.50 8.00 2.56100 ! PROT alkane update, adm jr., 3/2/92 CG311 CG311 CG3RC1 53.35 103.70 8.00 2.561 ! CARBOCY carbocyclic sugars CG311 CG311 NG2S1 70.00 113.50 ! PROT Alanine Dipeptide ab initio calc's (LK) CG311 CG311 NG321 73.00 111.20 ! BUGn, from CG331 CG321 NG311, yxu, RNA CG311 CG311 OG301 115.00 109.70 ! PBG, from CG321 CG311 OG302, yxu, RNA CG311 CG311 OG311 75.70 110.10 ! PROT MeOH, EMB, 10/10/89 CG311 CG311 HGA1 34.50 110.10 22.53 2.17900 ! PROT alkane update, adm jr., 3/2/92 CG314 CG311 CG321 53.35 111.00 8.00 2.56100 ! PROT alkane update, adm jr., 3/2/92 CG314 CG311 CG331 53.35 108.50 8.00 2.56100 ! PROT alkane update, adm jr., 3/2/92 CG314 CG311 OG311 75.70 112.10 ! BUG, from CG324 CG311 OG311, yxu, RNA CG314 CG311 HGA1 34.50 110.10 22.53 2.17900 ! PROT alkane update, adm jr., 3/2/92 CG321 CG311 CG321 58.35 113.50 11.16 2.561 ! LIPID glycerol CG321 CG311 CG322 53.10 111.98 8.00 2.5015 ! from CG331 CG311 CG322, LEF CG321 CG311 CG324 58.35 110.50 11.16 2.56100 ! FLAVOP PIP1,2,3 CG321 CG311 CG331 53.35 114.00 8.00 2.561 ! PROT alkane update, adm jr., 3/2/92 CG321 CG311 CG3C51 53.35 111.00 8.00 2.561 ! CA, Cholic acid, cacha, 02/08 CG321 CG311 CG3RC1 53.35 103.70 8.00 2.561 ! CARBOCY carbocyclic sugars CG321 CG311 NG2R53 70.00 113.50 ! drug design project, xxwy CG321 CG311 NG2S0 70.00 108.00 ! fentanyl, Lesnik et al, 2020 CG321 CG311 NG2S1 70.00 113.50 ! PROT Alanine Dipeptide ab initio calc's (LK) CG321 CG311 NG321 43.70 112.20 ! 5UHA, from CG331 CG321 NG311, yxu, RNA CG321 CG311 OG301 115.00 109.70 ! PBG, from CG321 CG311 OG302, yxu, RNA CG321 CG311 OG302 115.00 109.70 ! NA CG321 CG311 OG311 75.70 110.00 ! NA CG321 CG311 OG3C61 45.00 111.50 ! pepr, from CG321 CG321 OG3C61, not optimized, yxu, RNA CG321 CG311 SG311 58.00 114.50 ! from CG321 CG321 SG311, penalty= 4 CML HTI LA2 CG321 CG311 HGA1 34.50 110.10 22.53 2.17900 ! PROT alkane update, adm jr., 3/2/92 CG322 CG311 CG331 53.10 111.98 8.00 2.5015 ! LEF, by ac_aa CG322 CG311 HGA1 34.60 110.10 22.53 2.1790 ! from CG302 CG321 HGA2, PENALTY= 7.2 LEF CG324 CG311 CG331 53.35 108.50 8.00 2.5610 ! sidechai , from CG314 CG311 CG331, penalty= 0.6 ARO CG324 CG311 NG2S1 70.00 113.50 ! G3P(R/S), 01OH04 CG324 CG311 OG311 75.70 112.10 ! FLAVOP PIP1,2,3 CG324 CG311 HGA1 26.50 111.80 22.53 2.17900 ! FLAVOP PIP1,2,3 CG331 CG311 CG331 53.35 114.00 8.00 2.56100 ! PROT alkane update, adm jr., 3/2/92 CG331 CG311 CG3C51 53.35 108.50 8.00 2.561 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 CG331 CG311 NG2S0 70.00 113.50 ! from CG331 CG311 NG2S1, PENALTY= 1 MAA CG331 CG311 NG2S1 70.00 113.50 ! PROT Alanine Dipeptide ab initio calc's (LK) CG331 CG311 NG321 73.00 113.20 ! aboh, cgenff_xyu, yxu, RNA CG331 CG311 OG301 45.00 111.50 ! all34_ethers_1a OC30A CC32A CC33A, gk or og (not affected by mistake) CG331 CG311 OG302 75.70 110.10 ! LIPID acetic acid CG331 CG311 OG303 115.00 109.70 ! PROTNA Ser-Phos CG331 CG311 OG311 75.70 110.10 ! PROT MeOH, EMB, 10/10/89 CG331 CG311 SG311 58.00 114.50 ! from CG331 CG321 SG311, penalty= 4 0TD HTI LA2 CG331 CG311 CLGA1 88.00 111.20 ! DCLE CG331 CG311 BRGA2 75.00 111.00 ! DBRE CG331 CG311 HGA1 34.50 110.10 22.53 2.17900 ! PROT alkane update, adm jr., 3/2/92 CG3C51 CG311 HGA1 34.60 110.10 22.53 2.179 ! TF2M viv CG3RC1 CG311 OG311 75.70 110.10 ! CARBOCY ncarbocyclic sugars CG3RC1 CG311 HGA1 34.50 110.10 22.53 2.179 ! CARBOCY carbocyclic sugars NG2R53 CG311 HGA1 48.00 108.00 ! drug design project, xxwy NG2S0 CG311 HGA1 48.00 108.00 ! from NG2S1 CG311 HGA1, PENALTY= 1 MAA NG2S1 CG311 HGA1 48.00 108.00 ! PROT Alanine Dipeptide ab initio calc's (LK) NG321 CG311 HGA1 32.40 109.50 50.00 2.14000 ! 5UHA, from NG321 CG321 HGA2, cgenff_xyu, yxu, RNA OG301 CG311 OG3C61 90.00 112.00 ! MQG, from Carb36, RNA OG301 CG311 HGA1 60.00 109.50 ! all34_ethers_1a HCA2 CC32A OC30A, gk or og (not affected by mistake) OG302 CG311 HGA1 60.00 109.50 ! PROTNA Ser-Phos OG303 CG311 OG311 74.45 112.79 ! ALS, by ac_aa OG303 CG311 HGA1 60.00 109.50 ! PROTNA Ser-Phos OG311 CG311 OG311 100.50 117.15 ! DDZ, by ac_aa OG311 CG311 OG312 111.90 111.00 100.00 2.35000 ! BIPHENYL ANALOGS, peml OG311 CG311 SG311 68.04 115.68 ! HTI, by ac_aa OG311 CG311 HGA1 45.90 108.89 ! PROT MeOH, EMB, 10/10/89 OG312 CG311 HGA1 65.90 117.80 ! BIPHENYL ANALOGS, peml OG3C61 CG311 HGA1 45.00 109.50 ! pepr, from OG3C61 CG321 HGA2, not optimized, yxu, RNA SG311 CG311 HGA1 46.10 111.30 ! from SG311 CG321 HGA2, penalty= 4 0TD CGV CML CLGA1 CG311 CLGA1 95.00 109.00 ! DCLE CLGA1 CG311 HGA1 44.00 108.50 ! DCLE BRGA2 CG311 BRGA2 95.00 110.00 ! DBRE BRGA2 CG311 HGA1 36.00 107.00 ! DBRE CG2R61 CG312 PG1 90.00 117.00 20.0 2.30 ! BDFP, Difuorobenzylphosphonate \ re-optimize? CG2R61 CG312 PG2 90.00 117.00 20.0 2.30 ! BDFD, Difuorobenzylphosphonate / re-optimize? CG2R61 CG312 FGA2 50.00 115.00 30.0 2.357 ! BDFP, BDFD, Difuorobenzylphosphonate CG321 CG312 FGA2 50.00 112.00 30.00 2.3570 ! from CG331 CG312 FGA2, PENALTY= 0.9 OBF CG321 CG312 HGA7 32.00 112.00 3.00 2.1680 ! from CG331 CG312 HGA7, PENALTY= 0.9 OBF CG331 CG312 FGA2 50.00 112.00 30.00 2.357 ! FLUROALK fluoroalkanes CG331 CG312 HGA7 32.00 112.00 3.00 2.168 ! FLUROALK fluoroalkanes PG1 CG312 FGA2 50.00 122.00 30.0 2.357 ! BDFP, Difuorobenzylphosphonate \ re-optimize? PG2 CG312 FGA2 50.00 122.00 30.0 2.357 ! BDFD, Difuorobenzylphosphonate / re-optimize? SG311 CG312 FGA2 50.00 111.57 30.00 2.6018 ! 2FM, by ac_aa SG311 CG312 HGA7 46.08 110.60 ! 2FM, by ac_aa FGA2 CG312 FGA2 150.00 107.00 10.00 2.170 ! FLUROALK fluoroalkanes FGA2 CG312 HGA7 41.90 108.89 5.00 1.980 ! FLUROALK fluoroalkanes CG2D1 CG314 CG2D1 30.00 114.00 ! from CG2D1 CG321 CG2D1, PENALTY= 5 ACZ CG2D1 CG314 NG3P3 45.90 112.16 35.00 2.4644 ! ACZ, by ac_aa CG2D1 CG314 HGA1 45.00 111.50 ! from CG2D1 CG321 HGA2, PENALTY= 5 ACZ CG2O1 CG314 CG311 52.00 108.00 ! PROT Alanine Dipeptide ab initio calc's (LK) CG2O1 CG314 CG321 52.00 108.00 ! PROT Alanine Dipeptide ab initio calc's (LK) CG2O1 CG314 CG331 52.00 108.00 ! PROT Alanine Dipeptide ab initio calc's (LK) CG2O1 CG314 NG3P0 43.70 110.00 ! from CG2O1 CG314 NG3P3, PENALTY= 2.7 DDE DDEP CG2O1 CG314 NG3P3 43.70 110.00 ! PROT new aliphatics, adm jr., 2/3/92 CG2O1 CG314 HGA1 50.00 109.50 ! PROT Alanine Dipeptide ab initio calc's (LK) CG2O1 CG314 HGP5 50.44 116.42 ! DDE, by ac_aa CG2O3 CG314 CG2R51 51.80 107.50 ! from CG2O3 CG311 CG2R61, PENALTY= 9.5 143 CG2O3 CG314 CG302 46.26 111.36 ! FLA, by ac_aa CG2O3 CG314 CG311 52.00 108.00 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters CG2O3 CG314 CG321 52.00 108.00 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters CG2O3 CG314 CG331 52.00 108.00 ! PROT adm jr. 4/09/92, for ALA cter CG2O3 CG314 CG3C51 52.00 108.00 ! from CG2O3 CG314 CG321, PENALTY= 10 5CS CG2O3 CG314 NG3P3 43.70 110.00 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters CG2O3 CG314 HGA1 50.00 109.50 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters CG2R51 CG314 NG3P3 45.93 109.10 35.70 2.4377 ! 143, by ac_aa CG2R51 CG314 HGA1 55.00 109.50 ! from CG2R51 CG321 HGA2, PENALTY= 5 143 CG302 CG314 NG3P3 67.69 108.76 ! FLA, by ac_aa CG302 CG314 HGA1 34.60 110.10 22.53 2.1790 ! from CG302 CG321 HGA2, PENALTY= 5 FLA CG311 CG314 NG3P3 67.70 110.00 ! PROT new aliphatics, adm jr., 2/3/92 CG311 CG314 HGA1 34.50 110.10 22.53 2.17900 ! PROT alkane update, adm jr., 3/2/92 CG321 CG314 CG321 58.35 113.50 11.16 2.561 ! 2MRB, Alpha benzyl gamma 2-methyl piperidine, cacha CG321 CG314 CG331 58.35 113.50 11.16 2.5610 ! from CG321 CG314 CG321, PENALTY= 0.9 AGM CG321 CG314 NG2P1 67.70 110.00 ! from CG321 CG324 NG2P1, PENALTY= 4 AGM CG321 CG314 NG3P0 40.00 110.00 ! from CG321 CG314 NG3P2, PENALTY= 1.8 DDE DDEP CG321 CG314 NG3P2 40.00 110.00 ! 2MRB, Alpha benzyl gamma 2-methyl piperidine, cacha CG321 CG314 NG3P3 67.70 110.00 ! PROT new aliphatics, adm jr., 2/3/92 CG321 CG314 HGA1 34.50 110.10 22.53 2.17900 ! PROT alkane update, adm jr., 3/2/92 CG321 CG314 HGP5 33.43 110.10 22.53 2.1790 ! from CG321 CG324 HGP5, PENALTY= 4 DDE DDEP CG331 CG314 CG331 53.35 114.00 8.00 2.5610 ! from CG331 CG311 CG331, penalty= 1 IAM CG331 CG314 NG2P1 67.70 110.00 ! from CG321 CG324 NG2P1, PENALTY= 4.9 AGM CG331 CG314 NG3P0 40.00 110.00 ! from CG321 CG314 NG3P2, penalty= 2.7 DDE CG331 CG314 NG3P2 67.70 110.00 ! from CG331 CG314 NG3P3, penalty= 0.9 IAM CG331 CG314 NG3P3 67.70 110.00 ! PROT new aliphatics, adm jr., 2/3/92 CG331 CG314 HGA1 34.50 110.10 22.53 2.17900 ! PROT alkane update, adm jr., 3/2/92 CG331 CG314 HGP5 33.43 110.10 22.53 2.1790 ! from CG331 CG324 HGP5, penalty= 4 DDE CG3C51 CG314 NG3P3 67.70 110.00 ! from CG321 CG314 NG3P3, PENALTY= 10 5CS CG3C51 CG314 HGA1 34.60 110.10 22.53 2.1790 ! from CG3C51 CG311 HGA1, penalty= 1 5CS NG2P1 CG314 HGA1 42.00 110.10 ! from NG2P1 CG324 HGA2, PENALTY= 4 AGM NG311 CG314 NG3P3 76.47 112.54 ! AGT, by ac_aa NG311 CG314 SG311 58.09 119.20 ! AGT, by ac_aa NG311 CG314 HGA1 32.40 109.50 50.00 2.1300 ! from NG311 CG321 HGA2, PENALTY= 5 AGT NG3P0 CG314 HGP5 40.00 109.50 27.00 2.1300 ! from NG3P0 CG324 HGP5, PENALTY= 4 DDE DDEP NG3P2 CG314 HGA1 45.00 102.30 35.00 2.10100 ! 2MRB, Alpha benzyl gamma 2-methyl piperidine, cacha NG3P3 CG314 SG311 60.43 112.97 ! AGT, by ac_aa NG3P3 CG314 HGA1 51.50 107.50 ! PROT new aliphatics, adm jr., 2/3/92 SG311 CG314 HGA1 46.10 111.30 ! from SG311 CG321 HGA2, PENALTY= 5 AGT CG1N1 CG321 CG2R61 57.00 112.00 ! cybz, yxu, RNA CG1N1 CG321 CG2R62 57.00 112.00 ! CYU from cybz, yxu, RNA CG1N1 CG321 HGA2 50.00 109.00 ! CYU, yxu, RNA CG1T1 CG321 CG321 70.00 113.50 ! PENTY, HPTY, HXYN, OCTY, pchat CG1T1 CG321 CG331 70.00 120.00 ! BUTY , pchat CG1T1 CG321 HGA2 47.00 111.50 ! BUTY , PENTY, HXYN, HPTY, OCTY , pchat CG2D1 CG321 CG2D1 30.00 114.00 ! LIPID 1,4-dipentene, adm jr., 2/00 CG2D1 CG321 CG2DC1 125.00 108.00 ! NICH; Kenno: reverted to nadh/ppi, jjp1/adm jr. 7/95 ! force constant is unlikely high CG2D1 CG321 CG2DC2 125.00 108.00 ! NICH; Kenno: reverted to nadh/ppi, jjp1/adm jr. 7/95 ! force constant is unlikely high CG2D1 CG321 CG311 32.00 112.20 ! CHOLEST cholesterol CG2D1 CG321 CG321 32.00 112.20 ! LIPID 1-butene; propene, yin,adm jr., 12/95 CG2D1 CG321 CG331 32.00 112.20 ! LIPID 1-butene; propene, yin,adm jr., 12/95 CG2D1 CG321 NG311 78.00 110.00 ! 6IA, yxu, RNA CG2D1 CG321 OG311 75.70 110.10 ! RETINOL PROL CG2D1 CG321 SG311 47.00 109.80 ! pesu, yxu, RNA CG2D1 CG321 HGA2 45.00 111.50 ! LIPID 1-butene; propene, yin,adm jr., 12/95 CG2DC1 CG321 CG321 32.00 112.20 ! RETINOL MECH CG2DC1 CG321 CG331 32.00 112.20 ! from CG2D1 CG321 CG331, penalty= 0.5 TPQ TPQP CG2DC1 CG321 OG311 75.70 110.10 ! RETINOL PROL CG2DC1 CG321 OG3R60 20.00 99.00 ! PY02, 2h-pyran CG2DC1 CG321 HGA2 45.00 111.50 ! RETINOL BTE2, 2-butene CG2DC2 CG321 CG321 32.00 112.20 ! RETINOL MECH CG2DC2 CG321 CG331 32.00 112.20 ! from CG2D1 CG321 CG331, penalty= 0.5 TPQ TPQP CG2DC2 CG321 OG311 75.70 110.10 ! RETINOL PROL CG2DC2 CG321 OG3R60 20.00 99.00 ! PY02, 2h-pyran CG2DC2 CG321 HGA2 45.00 111.50 ! RETINOL BTE2, 2-butene CG2O1 CG321 CG2R61 51.80 107.50 ! acbz, from mebz, yxu, RNA CG2O1 CG321 CG2R62 51.80 107.50 ! BCU, from mebz, yxu, RNA CG2O1 CG321 CG311 52.00 108.00 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters CG2O1 CG321 CG314 52.00 108.00 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters CG2O1 CG321 CG321 52.00 108.00 ! PROT adm jr. 5/02/91, acetic acid pure solvent CG2O1 CG321 CG331 52.00 108.00 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters CG2O1 CG321 NG2R51 41.03 108.18 ! XYG, by ac_aa CG2O1 CG321 NG2R53 50.00 107.00 ! from CG2O1 CG321 NG2S1, penalty= 1 SUI CG2O1 CG321 NG2S0 50.00 107.00 ! from CG2O1 CG321 NG2S1, PENALTY= 1 I4G CG2O1 CG321 NG2S1 50.00 107.00 ! PROT Alanine Dipeptide ab initio calc's (LK) CG2O1 CG321 SG311 49.50 110.05 ! CYF YCM, by ac_aa CG2O1 CG321 HGA2 33.00 109.50 30.00 2.16300 ! PROT alanine dipeptide, 5/09/91 CG2O2 CG321 CG2O3 39.13 112.79 ! MCS, by ac_aa CG2O2 CG321 CG2R61 51.80 107.50 ! mebz, yxu, RNA CG2O2 CG321 CG2R62 51.80 107.50 ! OCU, from mebz, yxu, RNA CG2O2 CG321 CG311 52.00 108.00 ! PROT adm jr. 5/02/91, acetic acid pure solvent CG2O2 CG321 CG314 52.00 108.00 ! PROT adm jr. 5/02/91, acetic acid pure solvent CG2O2 CG321 CG321 52.00 108.00 ! LIPID alkane CG2O2 CG321 CG331 52.00 108.00 ! LIPID alkane CG2O2 CG321 NG2S1 50.00 107.00 ! PROT adm jr. 5/02/91, acetic acid pure solvent CG2O2 CG321 NG311 43.70 110.00 ! 5UHG, from CG2O2 CG321 NG321, yxu, RNA CG2O2 CG321 NG321 43.70 110.00 ! PROT adm jr. 5/02/91, acetic acid pure solvent CG2O2 CG321 OG301 70.00 109.00 ! OEU, yxu, RNA CG2O2 CG321 HGA2 33.00 109.50 30.00 2.16300 ! PROT adm jr. 5/02/91, acetic acid pure solvent CG2O3 CG321 CG2R61 51.80 107.50 ! bzac, from mebz, yxu, RNA CG2O3 CG321 CG2R62 51.80 107.50 ! 5CU, from mebz, yxu, RNA CG2O3 CG321 CG311 52.00 108.00 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters CG2O3 CG321 CG314 52.00 108.00 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters CG2O3 CG321 CG321 52.00 108.00 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters CG2O3 CG321 CG331 52.00 108.00 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters CG2O3 CG321 NG2S1 50.00 107.00 ! PROT adm jr. 5/20/92, for asn,asp,gln,glu and cters CG2O3 CG321 OG301 63.00 109.00 ! OAU, yxu, RNA CG2O3 CG321 OG302 45.00 109.00 ! from CG2O3 CG311 OG301, penalty= 4.5 ASB CG2O3 CG321 SG311 28.18 99.56 10.31 2.3505 ! CCS, by ac_aa CG2O3 CG321 HGA1 50.00 109.50 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters CG2O3 CG321 HGA2 33.00 109.50 30.00 2.16300 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters CG2O4 CG321 CG331 60.00 113.80 ! ALDEHYDE propionaldehyde unmodified CG2O4 CG321 NG2R51 50.00 111.05 ! C12, by ac_aa CG2O4 CG321 CLGA1 65.00 111.82 ! ALDEHYDE chloroacetaldehyde unmodified CG2O4 CG321 HGA2 33.00 109.50 30.00 2.16300 ! PALD, propionaldehyde from PROT adm jr. 5/02/91, Consistent with adm 11/08 CG2O5 CG321 CG321 60.00 113.80 ! CHON, cyclohexanone; from PALD, propionaldehyde; yapol CG2O5 CG321 CG331 60.00 111.50 ! PHEK, phenyl ethyl ketone; from BTON, butanone; mcs CG2O5 CG321 SG311 51.15 107.23 ! CSA CYD, by ac_aa CG2O5 CG321 HGA2 50.00 109.50 ! BTON, butanone; from ACO, acetone; yapol CG2R51 CG321 CG2R51 58.35 114.00 ! from CG2R51 CG321 CG331, B2H CG2R51 CG321 CG2R61 51.80 107.50 ! from CG2R61 CG321 CG2R61, PENALTY= 8.5 C12 CG2R51 CG321 CG311 58.35 114.00 ! INDO/TRP CG2R51 CG321 CG314 58.35 114.00 ! PROT N-terminal AA - standard parameter collided with INDO/TRP CG2R51 CG321 CG321 58.35 114.00 ! WBG, from CG2R51 CG321 CG311, yxu CG2R51 CG321 CG331 58.35 114.00 ! INDO/TRP CG2R51 CG321 NG301 57.00 107.00 ! D3R set1 scaffold 2, xxwy CG2R51 CG321 NG311 70.00 111.50 ! 7GNM, yxu, RNA CG2R51 CG321 NG321 70.00 110.00 ! 7GNA (idam), yxu, RNA CG2R51 CG321 SG301 47.79 108.56 0.76 2.7143 ! R1A, by ac_aa1 CG2R51 CG321 HGA2 55.00 109.50 ! INDO/TRP CG2R52 CG321 CG321 58.00 111.00 ! INCA model for D3R, xxwy CG2R52 CG321 HGA2 50.00 109.50 ! INCA model for D3R, xxwy CG2R53 CG321 CG321 59.00 111.00 ! from CG2R53 CG321 CG331, PENALTY= 0.9 DDE DDEP CG2R53 CG321 CG331 59.00 111.00 ! etea, 5-Ethyl-1H-tetrazole, pchat CG2R53 CG321 NG2S1 53.00 115.20 ! from CG2R61 CG321 NG2S1, PENALTY= 8.5 CR2 CG2R53 CG321 HGA2 55.00 109.50 ! etea, 5-Ethyl-1H-tetrazole, pchat CG2R61 CG321 CG2R61 51.80 107.50 ! PYRIDINE pyr_CH2C6H5, yin CG2R61 CG321 CG311 51.80 107.50 ! PROT PARALLH19 (JES) CG2R61 CG321 CG314 51.80 107.50 ! PROT PARALLH19 (JES) CG2R61 CG321 CG321 51.80 107.50 ! PYRIDINE butylpyridine, yin CG2R61 CG321 CG331 51.80 107.50 ! PROT ethylbenzene, adm jr., 3/7/92 CG2R61 CG321 NG2S1 53.00 115.20 ! NZAD, N-benzylacetamide; from CG2O2 CG321 NG2S1; isg CG2R61 CG321 NG311 73.00 109.00 ! ambz, yxu, RNA CG2R61 CG321 OG302 75.70 110.10 ! ABGA, Alpha Benzyl Glu Acid CDCA Amide, corrected by kevo CG2R61 CG321 OG303 75.70 110.10 ! from CG2R61 CG321 OG302, PENALTY= 2.5 IT1 IT1P LLP CG2R61 CG321 OG311 75.70 110.10 ! toppar_all22_prot_pyridines.str has 115.1 but that appears to be a copy-paste error! - kevo CG2R61 CG321 PG1 90.00 111.00 20.0 2.300 ! BDFP, Benzylphosphonate \ re-optimize? CG2R61 CG321 PG2 90.00 111.00 20.0 2.300 ! BDFD, Benzylphosphonate / re-optimize? CG2R61 CG321 SG311 54.27 108.24 ! BCS, by ac_aa CG2R61 CG321 SG3O2 69.57 104.74 1.66 2.7012 ! SEB, by ac_aa CG2R61 CG321 HGA2 49.30 107.50 ! PYRIDINE pyridines, yin CG2R62 CG321 NG311 78.00 107.00 ! 5UHG, yxu, RNA CG2R62 CG321 NG321 78.00 107.00 ! 5UNA , from 5UHG, yxu, RNA CG2R62 CG321 OG311 75.70 109.70 ! HMC, yxu, RNA CG2R62 CG321 HGA2 49.30 107.50 ! 5CU, yxu, RNA CG301 CG321 CG311 58.35 113.50 11.16 2.5610 ! from CG301 CG321 CG321, PENALTY= 0.6 ADAM CG301 CG321 CG321 58.35 113.50 11.16 2.561 ! RETINOL TMCH/MECH CG301 CG321 CG331 65.35 113.50 ! DMBU, dimethoxybutane, sna CG301 CG321 OG303 75.70 110.10 ! from CG311 CG321 OG303, PENALTY= 1.2 4HH LYX CG301 CG321 SG3O3 45.00 105.00 ! from CG331 CG321 SG3O3, PENALTY= 2.7 M2S CG301 CG321 HGA2 26.50 110.10 22.53 2.179 ! RETINOL TMCH/MECH CG302 CG321 OG311 75.70 110.10 ! TFE, triflouroethanol CG302 CG321 HGA2 34.60 110.10 22.53 2.179 ! TFE, trifluoroethanol CG311 CG321 CG311 58.35 113.50 11.16 2.56100 ! PROT alkanes CG311 CG321 CG314 58.35 113.50 11.16 2.56100 ! PROT alkanes CG311 CG321 CG321 58.35 113.50 11.16 2.56100 ! PROT alkanes CG311 CG321 CG324 58.35 110.50 11.16 2.56100 ! FLAVOP PIP1,2,3 CG311 CG321 CG331 58.35 113.50 11.16 2.56100 ! PROT alkanes CG311 CG321 NG2R61 67.35 112.23 ! flavin CG311 CG321 NG2S0 85.00 111.50 ! MDU, yxu, RNA CG311 CG321 NG2S1 70.00 113.50 ! G3P(R/S), 01OH04, cacha from CG311 CG311 NG2S1 ==> non-ideal analogy ==> re-optimize??? CG311 CG321 NG301 60.63 115.77 ! flavin CG311 CG321 NG3C51 43.70 110.00 ! from CG321 CG321 NG311, PENALTY= 3.6 PR4 CG311 CG321 OG302 75.70 110.10 ! LIPID acetic acid CG311 CG321 OG303 75.70 110.10 ! LIPID acetic acid CG311 CG321 OG311 75.70 110.10 ! PROT MeOH, EMB, 10/10/89 CG311 CG321 SG311 58.00 112.50 ! PROT as in expt.MeEtS & DALC crystal, 5/15/92 CG311 CG321 CLGA1 71.00 112.20 ! from CG331 CG321 CLGA1, PENALTY= 1.5 CTH CG311 CG321 HGA2 33.43 110.10 22.53 2.17900 ! PROT alkanes CG312 CG321 CG331 53.02 111.63 8.00 2.5105 ! OBF, by ac_aa CG312 CG321 HGA2 34.60 110.10 22.53 2.1790 ! from CG302 CG321 HGA2, PENALTY= 2 OBF CG314 CG321 CG321 58.35 113.50 11.16 2.56100 ! PROT alkanes CG314 CG321 CG331 58.35 110.50 11.16 2.5610 ! sidechai , from CG324 CG321 CG331, penalty= 0.6 AGM CG314 CG321 NG2S1 70.00 113.50 ! 2MRB, Alpha benzyl gamma 2-methyl piperidine, cacha from CG311 CG311 NG2S1 ==> non-ideal analogy ==> re-optimize??? CG314 CG321 OG311 75.70 110.10 ! PROT MeOH, EMB, 10/10/89 CG314 CG321 SG311 58.00 112.50 ! PROT as in expt.MeEtS & DALC crystal, 5/15/92 CG314 CG321 CLGA1 61.65 109.24 ! C2N, by ac_aa CG314 CG321 HGA2 33.43 110.10 22.53 2.17900 ! PROT alkanes CG321 CG321 CG321 58.35 113.60 11.16 2.56100 ! PROT alkane update, adm jr., 3/2/92 CG321 CG321 CG324 58.35 110.50 11.16 2.56100 ! FLAVOP PIP1,2,3 CG321 CG321 CG331 58.00 115.00 8.00 2.56100 ! PROT alkane update, adm jr., 3/2/92 CG321 CG321 CG3C50 53.00 112.00 8.00 2.56100 ! MSCH model for D3R, xxwy CG321 CG321 CG3RC1 53.35 111.00 8.0 2.561 ! CARBOCY carbocyclic sugars CG321 CG321 NG1T1 50.83 113.13 ! AZH, by ac_aa CG321 CG321 NG2D1 103.00 112.00 ! EEPI, from CG321 CG321 NG2S1, fylin CG321 CG321 NG2R61 67.00 112.00 ! 3AU, yxu, RNA CG321 CG321 NG2S0 70.00 111.00 ! H2U, yxu, 21/2/14, RNA CG321 CG321 NG2S1 70.00 113.50 ! slack parameter picked up by 3CPD ==> re-optimize? CG321 CG321 NG2S3 27.30 109.70 ! from CG331 CG321 NG2S3, PENALTY= 0.9 APK GPL CG321 CG321 NG301 57.00 107.00 ! TSPD model for D3R, xxwy CG321 CG321 NG311 43.70 110.00 ! K2Cn, cgenff_compromise, kevo CG321 CG321 NG321 60.00 120.00 ! asbb, PC, 2020 CG321 CG321 OG301 45.00 111.50 ! diethylether, alex CG321 CG321 OG302 75.70 110.10 ! LIPID acetic acid CG321 CG321 OG303 75.70 110.10 ! LIPID acetic acid CG321 CG321 OG311 75.70 110.10 ! PROT MeOH, EMB, 10/10/89 CG321 CG321 OG3C61 45.00 111.50 ! DIOX, dioxane CG321 CG321 SG301 58.00 112.50 ! from CG331 CG321 SG301, penalty= 0.9 CME PR3 CG321 CG321 SG311 58.00 114.50 ! PROT expt. MeEtS, 3/26/92 (FL) CG321 CG321 SG3O1 43.00 105.50 ! PSNA, propyl sulfonate, xhe CG321 CG321 SG3O2 45.00 105.00 ! from CG331 CG321 SG3O2, PENALTY= 0.9 OMT CG321 CG321 SG3O3 45.00 105.00 ! from CG331 CG321 SG3O3, PENALTY= 0.9 MHO SME CG321 CG321 BRGA1 71.00 111.00 ! from CG331 CG321 BRGA1, PENALTY= 0.9 BIU CG321 CG321 HGA2 26.50 110.10 22.53 2.17900 ! PROT alkane update, adm jr., 3/2/92 CG322 CG321 CG331 56.89 113.81 8.00 2.5000 ! FGA4, by ac_aa CG322 CG321 HGA2 34.60 110.10 22.53 2.1790 ! from CG302 CG321 HGA2, PENALTY= 3.2 FGA4 CG324 CG321 CG331 58.35 110.50 11.16 2.56100 ! NIPR, nitropropane, abar CG324 CG321 OG302 75.70 110.10 ! LIPID acetic acid CG324 CG321 OG303 75.70 110.10 ! LIPID acetic acid CG324 CG321 OG311 75.70 112.10 ! FLAVOP PIP1,2,3 CG324 CG321 OG3C61 50.00 106.50 ! MORP, morpholine CG324 CG321 SG311 70.00 110.00 ! TMOR, thiomorpholine CG324 CG321 SG3O1 35.00 104.50 ! 5TU, yxu, RNA CG324 CG321 HGA2 26.50 110.10 22.53 2.17900 ! FLAVOP PIP1,2,3 CG331 CG321 CG331 53.35 114.00 8.00 2.56100 ! PROT alkane update, adm jr., 3/2/92 CG331 CG321 CG3C31 53.35 111.00 ! 1BOX, 1-butene oxide, sc CG331 CG321 NG1T1 63.13 114.30 ! AZDA, by ac_aa CG331 CG321 NG2D1 62.00 114.00 ! EICY, ethyl isocyanate, xxwy CG331 CG321 NG2R51 70.00 120.00 ! ETRZ, 1-Ethyl-1,2,3-triazole, from CG331 CG321 NG2S1, kevo CG331 CG321 NG2R53 70.00 120.00 ! from CG331 CG321 NG2S1, penalty= 1 6V1 CG331 CG321 NG2R61 67.35 112.23 ! flavin CG331 CG321 NG2S0 70.00 120.00 ! from CG331 CG321 NG2S1, penalty= 1 BXT FHO I4G CG331 CG321 NG2S1 70.00 120.00 ! DECB, diethyl carbamate, cacha & xxwy ! 120, really??? DBLCHECK WITH WENBO!!! CG331 CG321 NG2S3 27.30 109.70 ! NESM, N-ethyl-sulfamate, my & kevo CG331 CG321 NG301 60.63 115.77 ! flavin CG331 CG321 NG311 43.70 112.20 ! PEI polymers, kevo CG331 CG321 OG301 45.00 111.50 ! diethylether, alex CG331 CG321 OG302 75.70 110.10 ! LIPID acetic acid CG331 CG321 OG303 70.00 108.40 ! PROTNA Thr-Phos CG331 CG321 OG311 75.70 110.10 ! PROT MeOH, EMB, 10/10/89 CG331 CG321 OG312 65.00 122.00 ! PROT ethoxide 6-31+G* geom/freq, adm jr., 6/1/92 CG331 CG321 SG2P1 58.40 110.31 ! CSPP, by ac_aa CG331 CG321 SG301 58.00 112.50 ! PROT as in expt.MeEtS & DALC crystal, 5/15/92 CG331 CG321 SG311 58.00 114.50 ! PROT expt. MeEtS, 3/26/92 (FL) CG331 CG321 SG3O1 50.00 105.50 ! ESNA, ethyl sulfonate, xhe CG331 CG321 SG3O2 45.00 105.00 ! EESM, N-ethylethanesulfonamide; MESN, methyl ethyl sulfone; xxwy & xhe CG331 CG321 SG3O3 45.00 105.00 ! MESO, methylethylsulfoxide, mnoon CG331 CG321 CLGA1 71.00 112.20 ! CLET CG331 CG321 BRGA1 71.00 111.00 ! BRET CG331 CG321 BG201 80.00 112.00 ! BORE,BONE,BNNE Boronic acid, sr CG331 CG321 HGA2 34.60 110.10 22.53 2.17900 ! PROT alkane update, adm jr., 3/2/92 CG3C31 CG321 HGA2 42.00 109.00 ! 1BOX, 1-butene oxide, sc CG3C50 CG321 HGA2 32.00 109.00 22.53 2.17900 ! MSCH model for D3R, xxwy CG3C51 CG321 OG301 75.70 110.10 ! 3POMP, 3-phenoxymethylpyrrolidine; standard parameter; kevo CG3C51 CG321 OG303 75.70 110.10 ! LIPID acetic acid CG3C51 CG321 OG311 75.70 110.10 ! PROT MeOH, EMB, 10/10/89 CG3C51 CG321 SG311 58.00 112.50 ! PROT as in expt.MeEtS & DALC crystal, 5/15/92 CG3C51 CG321 HGA2 34.60 110.10 22.53 2.179 ! TF2M viv CG3RC1 CG321 OG303 75.70 110.10 ! CARBOCY carbocyclic sugars CG3RC1 CG321 HGA2 34.50 110.10 22.53 2.179 ! CARBOCY carbocyclic sugars NG1T1 CG321 HGA2 53.25 109.31 ! AZDA, by ac_aa NG2D1 CG321 HGA2 45.00 107.50 ! EEPI, from NG2D1 CG331 HGA3, fylin NG2R51 CG321 HGA2 33.43 110.10 ! ETRZ, 1-Ethyl-1,2,3-triazole, from NG2R51 CG331 HGA3, kevo NG2R53 CG321 HGA2 51.50 109.50 ! from NG2S1 CG321 HGA2, penalty= 1 SUI 6V1 NG2R61 CG321 HGA2 51.26 98.71 ! flavin NG2S0 CG321 HGA2 54.00 109.50 ! H2U, yxu, RNA NG2S1 CG321 HGA2 51.50 109.50 ! PROT from NG2S1 CG331 HA, for lactams, adm jr. NG2S3 CG321 HGA2 38.30 105.20 ! NESM, N-ethyl-sulfamate, my & kevo NG301 CG321 HGA2 32.40 109.00 ! TSPD model for D3R, xxwy NG311 CG321 NG311 90.00 113.00 ! OBTZ, 1,1-dioxo-3,4-dihydro-2H-1,2,4-benzothiadiazine, xxwy NG311 CG321 HGA2 32.40 109.50 50.00 2.1300 ! PEI polymers, kevo NG321 CG321 HGA2 32.40 109.50 50.00 2.1400 ! AMINE aliphatic amines NG3C51 CG321 HGA2 32.40 109.50 50.00 2.1300 ! from NG311 CG321 HGA2, PENALTY= 3 PR4 OG301 CG321 HGA2 45.90 108.89 ! ETOB, Ethoxybenzene, cacha OG302 CG321 HGA2 60.00 109.50 ! PROT adm jr. 4/05/91, methyl acetate OG303 CG321 HGA2 60.00 109.50 ! PROTNA Thr-Phos OG311 CG321 SG311 56.24 112.27 ! ME0 M0H, by ac_aa OG311 CG321 HGA2 45.90 108.89 ! PROT MeOH, EMB, 10/10/89 OG312 CG321 HGA2 65.00 118.30 ! PROT ethoxide 6-31+G* geom/freq, adm jr., 6/1/92 OG3C61 CG321 OG3C61 45.00 110.50 ! DIXB, dioxane OG3C61 CG321 HGA2 45.00 109.50 ! DIOX, dioxane OG3R60 CG321 HGA2 55.00 111.50 ! PY02, 2h-pyran PG1 CG321 SG311 39.97 109.28 ! CYQP, by ac_aa PG1 CG321 HGA2 90.00 110.00 5.40 1.802 ! BDFP, Benzylphosphonate \ re-optimize? PG2 CG321 SG311 44.87 104.58 ! CYQ, by ac_aa PG2 CG321 HGA2 90.00 110.00 5.40 1.802 ! BDFD, Benzylphosphonate / re-optimize? SG2P1 CG321 HGA2 33.48 106.57 ! CSPP, by ac_aa SG301 CG321 HGA2 38.00 111.00 ! PROT new S-S atom type 8/24/90 SG311 CG321 SG311 100.00 117.00 ! THIT, trithiazine SG311 CG321 HGA2 46.10 111.30 ! PROT vib. freq. and HF/geo. (DTN) 8/24/90 SG3O1 CG321 HGA2 49.00 109.00 ! ESNA, ethyl sulfonate, xhe SG3O2 CG321 HGA2 45.00 107.00 ! EESM, N-ethylethanesulfonamide; MESN, methyl ethyl sulfone; xxwy & xhe SG3O3 CG321 HGA2 45.00 107.00 ! MESO, methylethylsulfoxide, mnoon CLGA1 CG321 HGA2 42.00 107.00 ! CLET, chloroethane BRGA1 CG321 HGA2 36.00 106.00 ! BRET BG201 CG321 HGA2 50.00 109.00 ! BORE,BONE,BNNE Boronic acid, sr HGA2 CG321 HGA2 35.50 109.00 5.40 1.802 ! PROT alkane update, adm jr., 3/2/92 CG2O3 CG322 CG321 44.32 111.32 ! FGA4, by ac_aa CG2O3 CG322 FGA1 47.24 106.59 30.03 2.4999 ! FGA4, by ac_aa CG2O3 CG322 HGA6 27.79 112.97 30.05 2.2340 ! FGA4, by ac_aa CG311 CG322 FGA1 44.00 112.00 30.00 2.3690 ! from CG331 CG322 FGA1, PENALTY= 1.5 LEF CG311 CG322 HGA6 31.00 112.00 3.00 2.1680 ! from CG331 CG322 HGA6, PENALTY= 1.5 LEF CG321 CG322 FGA1 44.00 112.00 30.00 2.3690 ! from CG331 CG322 FGA1, PENALTY= 0.9 FGA4 CG321 CG322 HGA6 31.00 112.00 3.00 2.1680 ! from CG331 CG322 HGA6, PENALTY= 0.9 FGA4 CG331 CG322 CG331 45.77 122.04 30.00 2.5228 ! FVAL, by ac_aa CG331 CG322 FGA1 44.00 112.00 30.00 2.369 ! FLUROALK fluoroalkanes CG331 CG322 HGA6 31.00 112.00 3.00 2.168 ! FLUROALK fluoroalkanes FGA1 CG322 HGA6 57.50 108.89 5.00 1.997 ! FLUROALK fluoroalkanes HGA6 CG322 HGA6 35.50 108.40 10.40 1.746 ! FLUROALK fluoroalkanes CG331 CG323 SG302 55.00 118.00 ! PROT ethylthiolate, adm jr., 6/1/92 CG331 CG323 HGA2 34.60 110.10 22.53 2.17900 ! PROT ethylthiolate, adm jr., 6/1/92 SG302 CG323 HGA2 40.00 112.30 ! PROT methylthiolate, adm jr., 6/1/92 SG302 CG323 HGA3 40.00 112.30 ! PROT methylthiolate, adm jr., 6/1/92 HGA2 CG323 HGA2 35.50 108.40 14.00 1.77500 ! PROT methylthiolate, adm jr., 6/1/92 HGA3 CG323 HGA3 35.50 108.40 14.00 1.77500 ! PROT methylthiolate, adm jr., 6/1/92 CG2D1 CG324 NG3P2 50.00 110.50 31.00 2.48500 ! IAU, yxu, RNA CG2D1 CG324 HGA2 45.00 110.00 ! IAU, yxu, RNA CG2O1 CG324 NG3P3 43.70 110.00 ! PROT alanine (JCS) CG2O1 CG324 HGA2 33.00 109.50 30.00 2.16300 ! PROT alanine dipeptide, 5/09/91 CG2O3 CG324 NG3P2 70.00 104.00 ! 5DU, yxu (too strong?), RNA CG2O3 CG324 NG3P3 43.70 110.00 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters CG2O3 CG324 HGA2 33.00 109.50 30.00 2.16300 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters CG2R51 CG324 NG3P2 52.00 109.00 38.00 2.45100 ! QUG, from DAG, yxu, RNA CG2R51 CG324 NG3P3 25.00 102.30 ! prf, ashalini CG2R51 CG324 HGA2 55.00 109.50 ! DAG, from CG2R51 CG321 HGA2, yxu, RNA CG2R61 CG324 NG3P1 45.00 102.30 35.00 2.10100 ! BPIP, N-Benzyl PIP, cacha CG2R61 CG324 NG3P2 54.00 108.50 37.00 2.43000 ! bzma, yxu, RNA CG2R61 CG324 NG3P3 45.00 107.00 ! bzam, cgenff_compromise, pram, RNA CG2R61 CG324 HGA2 49.30 107.50 ! BPIP, N-Benzyl PIP, cacha CG2R62 CG324 NG3P2 54.00 107.00 37.00 2.21000 ! 5AU, yxu, 21/2/14, RNA CG2R62 CG324 NG3P3 54.00 108.50 37.00 2.43000 ! SAU, yxu, RNA CG2R62 CG324 HGA2 49.30 107.50 ! SAU, from CG2R61 CG324 HGA2, yxu, RNA CG311 CG324 NG2P1 67.70 110.00 ! from CG321 CG324 NG2P1, PENALTY= 0.6 ARO CG311 CG324 NG3P1 100.00 110.00 ! FLAVOP PIP1,2,3 CG311 CG324 NG3P2 40.00 110.00 ! G3P(R/S), 01OH04 CG311 CG324 NG3P3 67.70 110.00 ! from CG321 CG324 NG3P3, PENALTY= 0.6 LYZ CG311 CG324 HGA2 26.50 111.80 22.53 2.17900 ! FLAVOP PIP1,2,3 CG321 CG324 NG2O1 56.80 109.00 ! NIPR, nitropropane, abar CG321 CG324 NG2P1 67.70 110.00 ! RETINOL SCK1, protonated Schiff's base #eq# CG321 CG324 NG3P0 67.70 115.00 ! LIPID tetramethylammonium CG321 CG324 NG3P1 100.00 110.00 ! FLAVOP PIP1,2,3 CG321 CG324 NG3P2 40.00 110.00 ! PIP, piperidine CG321 CG324 NG3P3 67.70 110.00 ! LIPID ethanolamine CG321 CG324 HGA2 26.50 111.80 22.53 2.17900 ! FLAVOP PIP1,2,3 CG321 CG324 HGP5 33.43 110.10 22.53 2.17900 ! LIPID alkane CG331 CG324 NG2P1 67.70 110.00 ! from CG321 CG324 NG2P1, PENALTY= 0.9 KPI CG331 CG324 NG3P0 67.70 115.00 ! LIPID tetramethylammonium CG331 CG324 NG3P2 67.70 110.00 ! from CG331 CG324 NG3P3, penalty= 0.9 5CT IAM CG331 CG324 NG3P3 67.70 110.00 ! PROT new aliphatics, adm jr., 2/3/92 CG331 CG324 HGA2 34.60 110.10 22.53 2.17900 ! PROT alkane update, adm jr., 3/2/92 CG331 CG324 HGP5 33.43 110.10 22.53 2.17900 ! LIPID alkane CG3C31 CG324 NG3P3 67.70 110.00 ! AMCP, aminomethyl cyclopropane; from PROT new aliphatics, adm jr., 2/3/92m; jhs CG3C31 CG324 HGA2 34.60 110.10 ! AMCP, aminomethyl cyclopropane; from PROT alkane update, adm jr., 3/2/92; jhs, UB term deleted NG2O1 CG324 HGA2 60.00 106.30 ! NIPR, nitropropane, abar NG2P1 CG324 HGA2 42.00 110.10 ! RETINOL SCK1, deprotonated Schiff's base #eq# NG3P0 CG324 HGP5 40.00 109.50 27.00 2.130 ! LIPID tetramethylammonium NG3P1 CG324 HGA2 45.00 102.30 35.00 2.10100 ! FLAVOP PIP1,2,3 NG3P2 CG324 HGA2 45.00 102.30 35.00 2.10100 ! PIP, piperidine NG3P3 CG324 HGA2 45.00 107.50 35.00 2.101 ! NA methylammonium HGA2 CG324 HGA2 35.50 109.00 5.40 1.80200 ! PIP1,2,3 HGP5 CG324 HGP5 24.00 109.50 28.00 1.767 ! LIPID tetramethylammonium CG1N1 CG331 HGA3 50.00 110.50 ! ACN, acetonitrile, kevo CG1T1 CG331 HGA3 47.00 111.50 ! 2BTY, 2-butyne, kevo CG2D1 CG331 HGA3 42.00 111.50 ! LIPID 2-butene, yin,adm jr., 12/95 CG2D1O CG331 HGA3 42.00 111.50 ! from CG2D1 CG331 HGA3, PENALTY= 3 FZN CG2D2O CG331 HGA3 42.00 111.50 ! from CG2D1 CG331 HGA3, PENALTY= 3 FZN CG2DC1 CG331 HGA3 42.00 111.50 ! RETINOL BTE2, 2-butene CG2DC2 CG331 HGA3 42.00 111.50 ! RETINOL BTE2, 2-butene CG2N2 CG331 HGA3 33.00 109.50 30.00 2.13000 ! AMDN, amidinium, mp2 geom, pram CG2O1 CG331 HGA3 33.00 109.50 30.00 2.16300 ! PROT alanine dipeptide, 5/09/91 CG2O2 CG331 HGA3 33.00 109.50 30.00 2.16300 ! PROT adm jr. 5/02/91, acetic acid pure solvent CG2O3 CG331 HGA3 33.00 109.50 30.00 2.16300 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters CG2O4 CG331 HGA3 33.00 109.50 30.00 2.16300 ! AALD, acetaldehyde from PROT adm jr. 5/02/91, acetic acid pure solvent consistent with adm 11/08 CG2O5 CG331 HGA3 50.00 109.50 ! methylketones 3ACP, ACO; from PROT Alanine Dipeptide ab initio calc's (LK) consistent with adm 11/08 CG2R51 CG331 HGA3 55.00 109.50 ! INDO/TRP CG2R53 CG331 HGA3 55.00 109.50 ! MTEA , 5-Methyl-1H-tetrazole, pchat CG2R61 CG331 HGA3 49.30 107.50 ! PROT toluene, adm jr. 3/7/92 CG2R62 CG331 HGA3 33.43 110.10 22.53 2.17900 ! NA Alkanes, sacred CG2R64 CG331 HGA3 33.43 110.10 22.53 2.17900 ! 2MA, from CG2R62 CG331 HGA3, yxu, RNA CG301 CG331 HGA3 33.43 110.10 22.53 2.17900 ! RETINOL TMCH/MECH CG302 CG331 HGA3 33.00 110.50 39.00 2.15500 ! FLUROALK fluoroalkanes CG311 CG331 HGA3 33.43 110.10 22.53 2.17900 ! PROT alkanes CG312 CG331 HGA3 33.00 110.50 37.00 2.16800 ! FLUROALK fluoroalkanes CG314 CG331 HGA3 33.43 110.10 22.53 2.17900 ! PROT alkanes CG321 CG331 HGA3 34.60 110.10 22.53 2.17900 ! PROT alkane update, adm jr., 3/2/92 CG322 CG331 HGA3 33.00 110.50 38.00 2.18100 ! FLUROALK fluoroalkanes CG323 CG331 HGA3 34.60 110.10 22.53 2.17900 ! PROT ethylthiolate, adm jr., 6/1/92 CG324 CG331 HGA3 34.60 110.10 22.53 2.17900 ! PROT alkane update, adm jr., 3/2/92 CG331 CG331 HGA3 37.50 110.10 22.53 2.17900 ! PROT alkane update, adm jr., 3/2/92 CG3C50 CG331 HGA3 34.60 110.10 22.53 2.1790 ! from CG3C51 CG331 HGA3, PENALTY= 0.8 R1A CG3C51 CG331 HGA3 34.60 110.10 22.53 2.179 ! TF2M viv CG3RC1 CG331 HGA3 33.43 110.10 22.53 2.179 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 NG2D1 CG331 HGA3 42.00 113.50 ! RETINOL SCH1, Schiff's base, deprotonated NG2R51 CG331 HGA3 33.43 110.10 ! NA FOR 9-M-G(C), adm jr. NG2R53 CG331 HGA3 39.00 109.00 ! MSCH model for D3R, xxwy NG2R61 CG331 HGA3 33.43 110.10 22.53 2.179 ! 1MTH, 1-Methyl-Thymine, kevo for gsk/ibm NG2S0 CG331 HGA3 50.00 105.00 ! DMF, Dimethylformamide, xxwy NG2S1 CG331 HGA3 51.50 109.50 ! PROT NMA crystal (JCS) NG2S3 CG331 HGA3 51.50 107.50 ! Was introduced for 'PROT methylguanidiniumi (MGU1, MGU2)', then (questionably) transferred to 'Phosphoramidate (PHA)'. In 2008, the atom types were split ==> RE-OPTIMIZE!!! NG301 CG331 HGA3 30.50 109.70 50.00 2.1400 ! TMC, from NG311 CG331 HGA3, yxu NG311 CG331 HGA3 30.50 109.70 50.00 2.1400 ! MGU2, methylguanidine2 NG3C51 CG331 HGA3 30.50 109.70 50.00 2.1400 ! from NG311 CG331 HGA3, sm136 OG301 CG331 HGA3 45.90 108.89 ! MEOB, Methoxybenzene, cacha OG302 CG331 HGA3 60.00 109.50 ! PROT adm jr. 4/05/91, methyl acetate OG303 CG331 HGA3 60.00 109.50 ! NA DMP, ADM Jr. OG311 CG331 HGA3 45.90 108.89 ! PROT MeOH, EMB, 10/10/89 OG312 CG331 HGA3 65.00 118.30 ! PROT methoxide, adm jr., 6/1/92 PG0 CG331 HGA3 90.00 110.00 5.40 1.8020 ! from PG1 CG321 HGA2, PENALTY= 8 SGB SVX PG1 CG331 HGA3 90.00 110.00 5.40 1.8020 ! from PG1 CG321 HGA2, PENALTY= 6 SBG SG301 CG331 HGA3 38.00 111.00 ! PROT new S-S atom type 8/24/90 SG311 CG331 HGA3 46.10 111.30 ! PROT vib. freq. and HF/geo. (DTN) 8/24/90 SG3O1 CG331 HGA3 42.00 110.60 ! MSNA, methyl sulfonate, xhe SG3O2 CG331 HGA3 45.00 108.50 ! DMSN, dimethyl sulfone; MSAM, methanesulfonamide and other sulfonamides; xxwy & xhe SG3O3 CG331 HGA3 46.10 111.30 ! DMSO, dimethylsulfoxide (ML Strader, et al.JPC2002_A106_1074), sz BG201 CG331 HGA3 110.50 111.00 ! BORO, Boronic acid, sr HGA3 CG331 HGA3 35.50 108.40 5.40 1.80200 ! PROT alkane update, adm jr., 3/2/92 NG2O1 CG334 HGA3 47.80 108.00 ! NIME, nitromethane, abar NG2P1 CG334 HGA3 42.00 110.10 ! RETINOL SCH2, Schiff's base, protonated #eq# NG2R52 CG334 HGA3 42.00 107.00 ! 7MG, yxu, RNA NG3P0 CG334 HGP5 40.00 109.50 27.00 2.13000 ! LIPID tetramethylammonium NG3P1 CG334 HGA3 45.00 102.30 35.00 2.10100 ! FLAVOP PIP1,2,3 NG3P2 CG334 HGA3 45.00 102.30 35.00 2.10100 ! nc2, fylin/kenno NG3P3 CG334 HGA3 45.00 107.50 35.00 2.10100 ! PROT methylammonium (KK 03/10/92) HGA3 CG334 HGA3 35.50 108.40 5.40 1.80200 ! PROT alkane update, adm jr., 3/2/92 HGP5 CG334 HGP5 24.00 109.50 28.00 1.76700 ! LIPID tetramethylammonium NG301 CG3AM0 HGAAM0 35.00 109.50 50.00 2.1400 ! AMINE aliphatic amines HGAAM0 CG3AM0 HGAAM0 35.50 108.40 5.40 1.8020 ! AMINE aliphatic amines NG311 CG3AM1 HGAAM1 30.50 109.70 50.00 2.1400 ! AMINE aliphatic amines HGAAM1 CG3AM1 HGAAM1 35.80 109.00 5.40 1.8020 ! AMINE aliphatic amines NG321 CG3AM2 HGAAM2 32.40 109.50 50.00 2.1400 ! AMINE aliphatic amines HGAAM2 CG3AM2 HGAAM2 35.00 109.47 5.40 1.8020 ! AMINE aliphatic amines CG321 CG3C31 CG3C31 67.35 116.70 ! 1BOX, 1-butene oxide, sc CG321 CG3C31 OG3C31 60.35 115.50 ! 1BOX, 1-butene oxide, sc CG321 CG3C31 HGA1 30.00 115.40 ! 1BOX, 1-butene oxide, sc CG324 CG3C31 CG3C31 58.35 120.00 ! AMCP, aminomethyl cyclopropane; from FLAVOP PIP1,2,3; jhs ! Kenno: "outside angle" of a 3-membered ring; the QM value is ~119 and the MM ~115. CG324 CG3C31 HGA1 34.60 110.10 ! AMCP, aminomethyl cyclopropane; from PROT alkane update, adm jr., 3/2/92; jhs, UB term deleted CG3C31 CG3C31 CG3C31 77.35 111.00 8.00 2.56100 ! PROTMOD cyclopropane CG3C31 CG3C31 OG3C31 30.00 103.00 ! 1EOX, 1-ethylene oxide, sc CG3C31 CG3C31 HGA1 23.00 117.10 22.53 2.17900 ! PROTMOD cyclopropane CG3C31 CG3C31 HGA2 23.00 117.10 22.53 2.17900 ! PROTMOD cyclopropane CG3RC1 CG3C31 CG3RC1 53.35 58.50 ! CARBOCY carbocyclic sugars CG3RC1 CG3C31 HGA2 34.50 110.10 22.53 2.179 ! CARBOCY carbocyclic sugars OG3C31 CG3C31 HGA1 64.00 118.50 ! 1BOX, 1-butene oxide, sc OG3C31 CG3C31 HGA2 68.50 115.00 ! 1EOX, 1-ethylene oxide, sc HGA2 CG3C31 HGA2 23.00 117.00 5.40 1.80200 ! PROTMOD cyclopropane CG2O4 CG3C41 CG3C41 95.00 101.00 ! 2OXT, ozyo, 04/19 CG2O4 CG3C41 OG3C51 85.00 90.00 ! 3OXT, ozyo CG2O4 CG3C41 HGA2 72.00 113.00 ! 2OXT, ozyo, 04/19 CG2R53 CG3C41 CG3C41 90.00 106.00 ! AZDO, 2-azetidinone, lsk & kevo CG2R53 CG3C41 HGA2 46.00 112.30 ! AZDO, 2-azetidinone, lsk & kevo CG3C41 CG3C41 CG3C41 70.00 106.00 ! CBU, cyclobutane; QM by Nikolay Simakov; lsk CG3C41 CG3C41 NG2R43 90.00 104.50 ! AZDO, 2-azetidinone, lsk & kevo CG3C41 CG3C41 OG3C51 89.00 99.49 ! OXTN, oxetane, gmu CG3C41 CG3C41 HGA2 46.00 110.50 ! CBU, cyclobutane; QM by Nikolay Simakov; lsk NG2R43 CG3C41 HGA2 51.00 110.80 ! AZDO, 2-azetidinone, lsk & kevo OG3C51 CG3C41 HGA2 55.00 112.00 ! OXTN, oxetane, gmu HGA2 CG3C41 HGA2 28.00 105.00 5.40 1.8067 ! CBU, cyclobutane; AZDO, 2-azetidinone; QM by Nikolay Simakov; lsk & kevo CG2O1 CG3C50 CG3C52 52.00 112.30 ! from CG2O1 CG3C51 CG3C52, PENALTY= 6 PXU CG2O1 CG3C50 NG2S0 50.00 108.20 ! from CG2O1 CG3C51 NG2S0, PENALTY= 6 PXU CG2O1 CG3C50 OG311 45.19 111.93 ! PXU, by ac_aa CG2R51 CG3C50 CG331 45.00 103.00 ! from CG2R53 CG3C50 CG321, PENALTY= 3.9 R1A CG2R51 CG3C50 NG3C51 70.00 105.10 ! from CG2R51 CG3C52 NG3C51, PENALTY= 10 R1A CG2R53 CG3C50 CG2RC0 45.00 103.00 ! MSCH model for D3R, xxwy CG2R53 CG3C50 CG321 45.00 103.00 ! MSCH model for D3R, xxwy CG2RC0 CG3C50 CG321 45.00 105.00 ! MSCH model for D3R, xxwy CG321 CG3C50 CG321 58.00 110.00 11.16 2.56100 ! MSCH model for D3R, xxwy CG331 CG3C50 CG331 58.00 110.00 11.16 2.5610 ! from CG321 CG3C50 CG321, PENALTY= 1.8 R1A CG331 CG3C50 NG3C51 45.43 93.46 ! R1A, by ac_aa CG3C52 CG3C50 NG2S0 70.00 110.80 ! from CG3C52 CG3C51 NG2S0, PENALTY= 6 PXU CG3C52 CG3C50 OG311 75.70 110.00 ! from CG3C52 CG3C51 OG311, PENALTY= 6 PXU NG2S0 CG3C50 OG311 49.86 114.20 ! PXU, by ac_aa CG2O1 CG3C51 CG2R51 63.41 106.41 ! 8LJ, by ac_aa CG2O1 CG3C51 CG3C52 52.00 112.30 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2O1 CG3C51 NG2S0 50.00 108.20 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2O1 CG3C51 NG3C51 72.50 113.34 ! PR4, by ac_aa CG2O1 CG3C51 HGA1 50.00 112.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2O3 CG3C51 CG3C52 52.00 112.30 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2O3 CG3C51 NG2S0 50.00 108.20 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2O3 CG3C51 HGA1 50.00 112.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2R51 CG3C51 CG3C51 112.00 102.70 ! QUG, from cpea, yxu, RNA CG2R51 CG3C51 CG3C52 112.00 102.70 ! cpea, yxu, RNA CG2R51 CG3C51 NG2S0 68.48 105.91 ! 8LJ, by ac_aa CG2R51 CG3C51 NG311 68.50 105.00 ! 7GNM (cena), yxu, RNA CG2R51 CG3C51 NG3C51 70.00 105.10 ! from CG2R51 CG3C52 NG3C51, PENALTY= 4 143 CG2R51 CG3C51 OG311 60.00 115.50 ! QUG, yxu, RNA CG2R51 CG3C51 SG311 46.09 116.37 ! 143, by ac_aa CG2R51 CG3C51 HGA1 48.00 110.10 ! QUG, yxu, RNA CG2R53 CG3C51 CG3C52 70.00 106.50 ! from CG2R53 CG3C52 CG3C52, penalty= 4 6V1 SUI CG2R53 CG3C51 NG2S1 68.43 105.49 ! SUI, by ac_aa CG2R53 CG3C51 SG311 39.63 106.00 ! 6V1, by ac_aa CG2R53 CG3C51 HGA1 58.00 111.00 ! from CG2R53 CG3C52 HGA2, penalty= 4 6V1 SUI CG311 CG3C51 CG3C52 58.00 115.00 8.00 2.561 ! TF2M viv CG311 CG3C51 CG3RC1 52.00 108.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 CG311 CG3C51 HGA1 34.60 110.10 22.53 2.179 ! TF2M viv CG314 CG3C51 CG3C52 58.47 109.83 7.61 2.5387 ! 5CS, by ac_aa CG314 CG3C51 OG3C51 45.00 103.88 ! 5CS, by ac_aa CG314 CG3C51 HGA1 34.60 109.63 5.32 2.1519 ! 5CS, by ac_aa CG321 CG3C51 CG3C51 58.00 115.00 8.00 2.561 ! TF2M viv CG321 CG3C51 CG3C52 58.00 115.00 8.00 2.561 ! TF2M viv CG321 CG3C51 CG3RC1 53.35 103.70 8.00 2.561 ! CARBOCY carbocyclic sugars CG321 CG3C51 OG3C51 45.00 111.50 ! TF2M, viv CG321 CG3C51 HGA1 34.60 110.10 22.53 2.179 ! TF2M viv CG331 CG3C51 CG3C51 58.00 115.00 8.00 2.561 ! TF2M viv CG331 CG3C51 CG3C52 58.00 115.00 8.00 2.561 ! TF2M viv CG331 CG3C51 CG3RC1 53.35 108.50 8.00 2.56100 ! PROT alkane update, adm jr., 3/2/92 CG331 CG3C51 OG3C51 45.00 111.50 ! TF2M, viv CG331 CG3C51 HGA1 34.60 110.10 22.53 2.179 ! TF2M viv CG3C51 CG3C51 CG3C51 58.00 109.50 11.16 2.561 ! THF, nucleotide CSD/NDB survey, 05/30/06, viv CG3C51 CG3C51 CG3C52 58.00 109.50 11.16 2.561 ! THF, nucleotide CSD/NDB survey, 05/30/06, viv CG3C51 CG3C51 CG3C53 53.35 111.00 8.00 2.56100 ! PROT alkane update, adm jr., 3/2/92 CG3C51 CG3C51 CG3RC1 53.35 103.70 8.00 2.561 ! CARBOCY carbocyclic sugars CG3C51 CG3C51 NG2R51 110.00 111.00 ! NA T/U/G, Arabinose (NF) CG3C51 CG3C51 NG2R61 110.00 111.00 ! NA C/A, RNA CG3C51 CG3C51 NG2S3 43.70 110.00 ! NABAKB phosphoramidates CG3C51 CG3C51 NG301 110.00 111.00 ! NADH, NDPH; Kenno: reverted to "C/A, RNA" from par_all27_na.prm CG3C51 CG3C51 NG311 110.00 111.00 ! 7GNM, from CG3C51 CG3C51 NG301, yxu, RNA CG3C51 CG3C51 NG321 67.70 107.50 ! PROT arg, (DS) CG3C51 CG3C51 OG301 58.00 106.50 8.00 2.56100 ! MQG, from CG36, RNA CG3C51 CG3C51 OG303 115.00 109.70 ! PROTNA Ser-Phos CG3C51 CG3C51 OG311 75.70 110.10 ! PROT MeOH, EMB, 10/10/89 CG3C51 CG3C51 OG3C51 45.00 111.10 ! THF 10/21/05, viv CG3C51 CG3C51 SG311 104.11 104.17 ! FZN, by ac_aa CG3C51 CG3C51 FGA1 44.00 112.00 30.00 2.369 ! FLUROALK fluoroalkanes CG3C51 CG3C51 HGA1 35.00 111.40 22.53 2.179 ! TF2M, viv CG3C51 CG3C51 HGA6 35.00 111.40 22.53 2.179 ! TF2M, viv CG3C52 CG3C51 CG3C52 58.00 109.50 11.16 2.561 ! THF, nucleotide CSD/NDB survey, 05/30/06, viv CG3C52 CG3C51 CG3RC1 53.35 103.70 8.00 2.561 ! CARBOCY carbocyclic sugars CG3C52 CG3C51 NG2R51 140.00 113.70 ! NA CG3C52 CG3C51 NG2R61 110.00 113.70 ! NA C/A CG3C52 CG3C51 NG2S0 70.00 110.80 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C52 CG3C51 NG2S1 70.00 110.80 ! from CG3C52 CG3C51 NG2S0, penalty= 2 SUI CG3C52 CG3C51 NG2S3 43.70 110.00 ! NABAKB phosphoramidates CG3C52 CG3C51 NG311 110.00 113.00 ! cena, yxu, RNA CG3C52 CG3C51 NG321 67.70 107.50 ! PROT arg, (DS) CG3C52 CG3C51 NG3C51 84.00 107.60 ! from CG3C52 CG3C52 NG3C51, PENALTY= 4 PR4 5CS CG3C52 CG3C51 OG301 58.00 106.50 8.00 2.561 ! THF2, THF-2'OMe c3'-c2'-om, from Nucl. Acids, ed CG3C52 CG3C51 OG303 115.00 109.70 ! NA CG3C52 CG3C51 OG311 75.70 110.00 ! NA CG3C52 CG3C51 OG3C51 45.00 111.10 ! THF 10/21/05, viv CG3C52 CG3C51 SG311 70.39 107.69 ! 6V1, by ac_aa CG3C52 CG3C51 FGA1 44.00 112.00 30.00 2.369 ! FLUROALK fluoroalkanes CG3C52 CG3C51 HGA1 35.00 111.40 22.53 2.179 ! TF2M, viv CG3C52 CG3C51 HGA6 35.00 111.40 22.53 2.179 ! TF2M, viv CG3C53 CG3C51 OG301 75.70 110.10 ! MQG, from CG3C53 CG3C51 OG311, yxu, RNA CG3C53 CG3C51 OG311 75.70 110.10 ! PROT MeOH, EMB, 10/10/89 CG3C53 CG3C51 HGA1 34.50 110.10 22.53 2.17900 ! PROT alkane update, adm jr., 3/2/92 CG3RC1 CG3C51 NG2R51 110.00 108.00 ! CARBOCY carbocyclic sugars CG3RC1 CG3C51 NG2R61 110.00 108.00 ! CARBOCY carbocyclic sugars CG3RC1 CG3C51 NG311 110.00 111.00 ! 7GNM, from CG3C51 CG3C51 NG301, yxu, RNA CG3RC1 CG3C51 OG303 75.70 110.10 ! CARBOCY ncarbocyclic sugars CG3RC1 CG3C51 OG311 75.70 110.10 ! CARBOCY ncarbocyclic sugars CG3RC1 CG3C51 HGA1 34.50 110.10 22.53 2.179 ! CARBOCY carbocyclic sugars NG2R51 CG3C51 OG3C51 140.00 108.00 ! NA NG2R51 CG3C51 HGA1 43.00 111.00 ! NA From HGA1 CG3C51 NN2 NG2R61 CG3C51 OG3C51 110.00 108.00 ! NA C/A DNA NG2R61 CG3C51 HGA1 43.00 111.00 ! NA NG2S0 CG3C51 HGA1 48.00 112.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S1 CG3C51 HGA1 48.00 112.00 ! from NG2S0 CG3C51 HGA1, PENALTY= 2 SUI NG2S3 CG3C51 HGA1 48.00 110.00 ! NABAKB phosphoramidates NG301 CG3C51 OG3C51 110.00 112.00 ! NADH, NDPH; Kenno: reverted to "C/A RNA" from par_all27_na.prm NG301 CG3C51 HGA1 43.00 111.00 ! NADH, NDPH; Kenno: reverted to uncommented parameter from par_all27_na.prm NG311 CG3C51 HGA1 43.00 106.00 ! 7GNM, yxu, RNA NG321 CG3C51 HGA1 32.40 109.50 50.00 2.1400 ! AMINE aliphatic amines NG3C51 CG3C51 SG311 75.70 112.51 ! 143, by ac_aa NG3C51 CG3C51 HGA1 54.00 109.00 ! from NG3C51 CG3C52 HGA2, penalty= 4 143 5CS PR4 OG301 CG3C51 OG3C51 100.00 112.00 ! rbrb, yxu, RNA OG301 CG3C51 HGA1 45.90 108.50 ! THF2, THF-2'OMe h2''-c2'-om, from Nucl. Acids, ed OG303 CG3C51 HGA1 60.00 109.50 ! PROTNA Ser-Phos OG311 CG3C51 HGA1 45.90 108.89 ! PROT MeOH, EMB, 10/10/89 OG3C51 CG3C51 SG311 103.38 114.84 ! FZN, by ac_aa OG3C51 CG3C51 HGA1 70.00 107.30 ! THF 10/21/05, viv SG311 CG3C51 HGA1 42.84 107.95 ! 6V1 143 FZN, by ac_aa FGA1 CG3C51 HGA6 57.50 108.89 5.00 1.997 ! FLUROALK fluoroalkanes CG2R51 CG3C52 CG2R51 76.00 107.60 ! CPDE, cyclopentadiene, kevo CG2R51 CG3C52 CG2R52 84.00 106.00 ! 3HPR, 3H-pyrrole, kevo CG2R51 CG3C52 CG2R53 45.00 108.00 ! A2FO, 3H-furan-2-one, ctsai CG2R51 CG3C52 CG2RC0 40.00 107.30 ! INDE, indene, kevo CG2R51 CG3C52 CG3C51 52.00 106.00 ! pepr, from CG2R51 CG3C52 CG3C52, not optimized, yxu, RNA CG2R51 CG3C52 CG3C52 52.00 106.00 ! 105 2PRL, 2-pyrroline, kevo CG2R51 CG3C52 CG3C54 52.00 103.30 ! 106 2PRL, 2-pyrroline RE-OPTIMIZE!, kevo CG2R51 CG3C52 NG2R50 105.00 111.60 ! 115.00 111.60 2HPR, 2H-pyrrole 1, kevo CG2R51 CG3C52 NG2S0 68.50 104.59 ! 8LJ, by ac_aa CG2R51 CG3C52 NG3C51 70.00 105.10 ! 3PRL, 3-pyrroline, kevo CG2R51 CG3C52 OG3C51 75.00 102.40 ! B2FO, 5H-furan-2-one, ctsai CG2R51 CG3C52 HGA2 52.00 112.60 ! 2PRP, 2-pyrroline.H+; 2PRL, 2-pyrroline, kevo CG2R52 CG3C52 CG2RC0 70.00 105.00 ! 3HIN, 3H-indole, kevo CG2R52 CG3C52 CG3C52 80.00 99.00 !~ 99.5 99 2PRZ, 2-pyrazoline C3-C4-C5, kevo CG2R52 CG3C52 HGA2 58.00 112.20 !x 112.2 2PRZ, 2-pyrazoline; 3HPR, 3H-pyrrole C3-C4-H4x, kevo CG2R53 CG3C52 CG3C51 70.00 106.50 ! from CG2R53 CG3C52 CG3C52, penalty= 0.4 6V1 SUI CG2R53 CG3C52 CG3C52 70.00 106.50 ! 2PDO, 2-pyrrolidinone C2-C3-C4, kevo CG2R53 CG3C52 HGA2 58.00 111.00 ! 2PDO, 2-pyrrolidinone, kevo CG2RC0 CG3C52 CG2RC0 40.00 95.00 ! FLRN, Fluorene, erh CG2RC0 CG3C52 CG3C51 65.00 108.20 ! from CG2RC0 CG3C52 CG3C52, PENALTY= 0.4 IGL CG2RC0 CG3C52 CG3C52 65.00 108.20 ! INDI, indoline, kevo CG2RC0 CG3C52 OG3C51 75.00 105.40 ! BICB,BINB Boronic acid, sr CG2RC0 CG3C52 HGA2 38.00 114.00 ! 3HIN, 3H-indole, kevo CG3C50 CG3C52 CG3C52 58.00 109.50 11.16 2.5610 ! from CG3C51 CG3C52 CG3C52, PENALTY= 0.8 PXU CG3C50 CG3C52 HGA2 35.00 111.40 22.53 2.1790 ! from CG3C51 CG3C52 HGA2, PENALTY= 0.8 PXU CG3C51 CG3C52 CG3C51 58.00 109.50 11.16 2.561 ! THF, nucleotide CSD/NDB survey, 05/30/06, viv CG3C51 CG3C52 CG3C52 58.00 109.50 11.16 2.561 ! THF, nucleotide CSD/NDB survey, 05/30/06, viv CG3C51 CG3C52 CG3C53 70.00 108.50 ! cpea, from CG3C52 CG3C52 CG3C53, yxu, RNA CG3C51 CG3C52 CG3RC1 80.00 105.50 8.00 2.56100 ! CARBOCY carbocyclic sugars CG3C51 CG3C52 NG2S0 70.00 110.50 ! from CG3C52 CG3C52 NG2S0, PENALTY= 0.4 MP8 4FB HZP HYP FP9 CG3C51 CG3C52 NG3C51 84.00 107.60 ! 3POMP, 3-phenoxymethylpyrrolidine; from PRLD etc; kevo CG3C51 CG3C52 OG3C51 45.00 111.10 ! THF 10/21/05, viv CG3C51 CG3C52 SG311 108.04 106.29 ! PRS, by ac_aa CG3C51 CG3C52 HGA2 35.00 111.40 22.53 2.179 ! TF2M, viv CG3C52 CG3C52 CG3C52 58.00 109.50 11.16 2.561 ! THF, nucleotide CSD/NDB survey, 05/30/06, viv CG3C52 CG3C52 CG3C53 70.00 108.50 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C52 CG3C52 CG3C54 70.00 108.50 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C52 CG3C52 CG3RC1 53.35 111.00 8.0 2.561 ! CARBOCY carbocyclic sugars CG3C52 CG3C52 NG2R50 40.00 107.10 !~ 104.2 ! 105.80 2IMI, 2-imidazoline N3-C4-C5 d1,d1a, kevo CG3C52 CG3C52 NG2R53 90.00 104.50 ! 2PDO, 2-pyrrolidinone C4-C5-N1, kevo CG3C52 CG3C52 NG2S0 70.00 110.50 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C52 CG3C52 NG3C51 84.00 107.60 !x 107 PRLD, pyrrolidine; 103.3 2PRL, 2-pyrroline; 100.4 2IMI, 2-imidazoline; 2PRZ, 2-pyrazoline, kevo CG3C52 CG3C52 OG3C51 45.00 111.10 ! THF 10/21/05, viv CG3C52 CG3C52 HGA2 35.00 111.40 22.53 2.179 ! TF2M, viv CG3C53 CG3C52 HGA2 33.43 110.10 22.53 2.17900 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C54 CG3C52 NG3C51 87.00 110.40 ! IMDP, imidazolidine, erh and kevo CG3C54 CG3C52 HGA2 26.50 110.10 22.53 2.17900 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3RC1 CG3C52 CG3RC1 58.00 105.30 ! NORB, Norbornane, kevo CG3RC1 CG3C52 HGA2 34.50 110.10 22.53 2.179 ! CARBOCY carbocyclic sugars NG2R50 CG3C52 HGA2 44.00 109.80 !x 2IMI, 2-imidazoline; 2HPR, 2H-pyrrole, kevo NG2R53 CG3C52 HGA2 59.00 111.00 ! 2PDO, 2-pyrrolidinone, kevo NG2S0 CG3C52 SG311 55.86 106.64 ! PRS, by ac_aa NG2S0 CG3C52 HGA2 48.00 108.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG3C51 CG3C52 HGA2 54.00 109.00 !v 107.7 PRLD, pyrrolidine; 110.8 2PRL, 2-pyrroline; 110.4 3PRL, 3-pyrroline; 111.4 2IMI, 2-imidazoline; 111.7 2PRZ, 2-pyrazoline, kevo OG3C51 CG3C52 OG3C51 85.00 108.10 ! DIOL, 1,3-Dioxolane, erh OG3C51 CG3C52 HGA2 70.00 107.30 ! THF 10/21/05, viv SG311 CG3C52 HGA2 45.96 113.26 ! PRS, by ac_aa HGA2 CG3C52 HGA2 38.50 106.80 5.40 1.802 ! THF, 10/17/05 viv CG2O1 CG3C53 CG3C52 52.00 112.30 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2O1 CG3C53 NG3P2 50.00 106.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2O1 CG3C53 HGA1 50.00 112.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2O3 CG3C53 CG3C52 52.00 112.30 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2O3 CG3C53 NG3P2 50.00 106.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2O3 CG3C53 HGA1 50.00 112.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2R51 CG3C53 CG3C51 105.00 106.00 ! QUG, from cpea, yxu, RNA CG2R51 CG3C53 CG3C52 105.00 106.00 ! cpea, yxu, RNA CG2R51 CG3C53 NG3P2 77.00 109.50 ! QUG, from cpea, yxu, RNA CG2R51 CG3C53 NG3P3 77.00 109.50 ! cpea, yxu, RNA CG2R51 CG3C53 HGA1 46.00 114.80 ! QUG, yxu, RNA CG3C51 CG3C53 CG3RC1 53.35 103.70 8.00 2.56100 ! EQG, from CG3C51 CG3C51 CG3RC1, yxu, RNA CG3C51 CG3C53 NG2R61 110.00 111.00 ! NA C/A, RNA CG3C51 CG3C53 NG3P2 70.00 108.50 ! QUG, from CG3C52 CG3C53 NG3P2, yxu, RNA CG3C51 CG3C53 OG3C51 120.00 106.25 ! NA CG3C51 CG3C53 HGA1 34.50 110.10 22.53 2.17900 ! PROT alkane update, adm jr., 3/2/92 CG3C52 CG3C53 CG3RC1 53.35 103.70 8.00 2.56100 ! cpoa, from CG3C52 CG3C51 CG3RC1, yxu, RNA CG3C52 CG3C53 NG3P2 70.00 108.50 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C52 CG3C53 NG3P3 70.00 108.50 ! cpoa, from CG3C52 CG3C53 NG3P2, yxu, RNA CG3C52 CG3C53 HGA1 35.00 118.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3RC1 CG3C53 NG3P2 70.00 108.50 ! EQG, from CG3C52 CG3C53 NG3P2, yxu, RNA CG3RC1 CG3C53 NG3P3 70.00 108.50 ! cpoa, from CG3C52 CG3C53 NG3P2, yxu, RNA CG3RC1 CG3C53 HGA1 34.50 110.10 22.53 2.17900 ! EQG, from CG3RC1 CG3C51 HGA1, yxu, RNA NG2R61 CG3C53 OG3C51 110.00 108.00 ! NA C/A DNA NG2R61 CG3C53 HGA1 43.00 111.00 ! NA NG3P2 CG3C53 HGA1 51.50 107.50 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG3P3 CG3C53 HGA1 51.50 107.50 ! cpoa, from NG3P2 CG3C53 HGA1, yxu, RNA OG3C51 CG3C53 HGA1 45.20 107.24 ! NA CG2R51 CG3C54 NG2R52 138.00 103.10 ! 2HPP, 2H-pyrrole.H+ N1-C2-C3, kevo CG2R51 CG3C54 NG3P2 62.00 103.00 ! 3PRP, 3-pyrroline.H+, kevo CG2R51 CG3C54 HGA2 41.00 114.80 ! 109.8 3PRP, 3-pyrroline.H+; 2HPP, 2H-pyrrole.H+, kevo CG3C52 CG3C54 NG3P2 70.00 108.50 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C52 CG3C54 HGA2 26.50 110.10 22.53 2.17900 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C54 CG3C54 NG2R52 68.00 106.00 ! 2IMP, 2-imidazoline.H+ 1a,1, kevo CG3C54 CG3C54 HGA2 26.50 110.10 22.53 2.17900 !~ 2IMP, 2-imidazoline.H+ ! RE-OPTIMIZE !!!, kevo NG2R52 CG3C54 HGA2 54.00 107.00 !x 2IMP, 2-imidazoline.H+; 2HPP, 2H-pyrrole.H+, kevo NG3C51 CG3C54 NG3P2 86.00 119.00 ! IMDP, imidazolidine ! questionable - RE-OPTIMIZE?, erh and kevo NG3C51 CG3C54 HGA2 53.00 114.60 ! IMDP, imidazolidine, erh and kevo NG3P2 CG3C54 HGA2 51.50 109.15 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 HGA2 CG3C54 HGA2 35.50 109.00 5.40 1.80200 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG311 CG3RC1 CG331 58.35 113.50 11.16 2.561 ! CA, Cholic acid, cacha, 02/08 CG311 CG3RC1 CG3C51 58.35 113.50 11.16 2.561 ! CA, Cholic acid, cacha, 02/08 CG311 CG3RC1 CG3C52 53.35 111.00 8.00 2.561 ! CA, Cholic acid, cacha, 02/08 CG311 CG3RC1 CG3RC1 53.35 108.00 8.0 2.561 ! CARBOCY carbocyclic sugars CG311 CG3RC1 HGA1 34.50 110.10 22.53 2.179 ! CARBOCY carbocyclic sugars CG321 CG3RC1 CG331 58.35 113.50 11.16 2.561 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 CG321 CG3RC1 CG3C31 53.35 111.00 8.0 2.561 ! CARBOCY carbocyclic sugars CG321 CG3RC1 CG3C51 53.35 111.00 8.00 2.561 ! CARBOCY carbocyclic sugars CG321 CG3RC1 CG3C52 58.35 113.50 11.16 2.561 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 CG321 CG3RC1 CG3RC1 53.35 111.00 8.0 2.561 ! CARBOCY carbocyclic sugars CG321 CG3RC1 HGA1 34.50 110.10 22.53 2.179 ! CARBOCY carbocyclic sugars CG331 CG3RC1 CG3C51 58.35 113.50 11.16 2.561 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 CG331 CG3RC1 CG3RC1 58.35 113.50 11.16 2.561 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 CG3C31 CG3RC1 CG3C51 53.35 111.00 8.0 2.561 ! CARBOCY carbocyclic sugars CG3C31 CG3RC1 CG3C52 53.35 111.00 8.0 2.561 ! CARBOCY carbocyclic sugars CG3C31 CG3RC1 CG3RC1 53.35 62.50 ! CARBOCY carbocyclic sugars CG3C31 CG3RC1 NG2R51 70.00 113.70 ! CARBOCY carbocyclic sugars CG3C31 CG3RC1 NG2R61 70.00 113.70 ! CARBOCY carbocyclic sugars CG3C31 CG3RC1 HGA1 34.50 110.10 22.53 2.179 ! CARBOCY carbocyclic sugars CG3C51 CG3RC1 CG3C52 70.00 109.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol, xxwy CG3C51 CG3RC1 CG3RC1 53.35 108.00 8.0 2.561 ! CARBOCY carbocyclic sugars CG3C51 CG3RC1 OG3C31 95.00 112.00 ! EQG, from cpoa, yxu, RNA CG3C51 CG3RC1 HGA1 34.50 110.10 22.53 2.179 ! CARBOCY carbocyclic sugars CG3C52 CG3RC1 CG3C52 56.00 109.40 ! NORB, Norbornane, kevo CG3C52 CG3RC1 CG3RC1 53.35 111.00 8.0 2.561 ! CARBOCY carbocyclic sugars CG3C52 CG3RC1 NG2R51 70.00 113.70 ! CARBOCY carbocyclic sugars CG3C52 CG3RC1 NG2R61 70.00 113.70 ! CARBOCY carbocyclic sugars CG3C52 CG3RC1 OG3C31 95.00 112.00 ! cpoa, yxu, RNA CG3C52 CG3RC1 HGA1 34.50 110.10 22.53 2.179 ! CARBOCY carbocyclic sugars CG3C53 CG3RC1 CG3RC1 103.00 107.00 45.00 2.38300 ! EQG, yxu, RNA CG3C53 CG3RC1 OG3C31 93.00 105.80 ! EQG, yxu, RNA CG3C53 CG3RC1 HGA1 17.50 105.70 44.00 2.01000 ! EQG, yxu, RNA CG3RC1 CG3RC1 NG2R51 70.00 113.70 ! CARBOCY carbocyclic sugars CG3RC1 CG3RC1 NG2R53 70.00 113.70 ! CBHH, glycoluril, (CG3RC1 CG3RC1 NG2R51), jing CG3RC1 CG3RC1 NG2R61 70.00 113.70 ! CARBOCY carbocyclic sugars CG3RC1 CG3RC1 OG3C31 54.00 59.60 8.00 1.42500 ! EQG, yxu, RNA CG3RC1 CG3RC1 OG3C51 50.00 109.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol, xxwy CG3RC1 CG3RC1 HGA1 34.50 110.10 22.53 2.179 ! CARBOCY carbocyclic sugars NG2R53 CG3RC1 NG2R53 70.00 117.00 ! CBHH, glycoluril, jing NG2R53 CG3RC1 HGA1 59.00 111.00 ! CBHH, glycoluril, (NG2R53 CG3C52 HGA2), jing OG3C31 CG3RC1 HGA1 73.00 112.50 ! EQG, yxu, RNA OG3C51 CG3RC1 OG3C51 70.00 105.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol, xxwy OG3C51 CG3RC1 HGA1 55.00 106.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol, xxwy CG321 NG1T1 NG1T1 37.95 112.75 ! AZDA, by ac_aa NG1T1 NG1T1 NG1T1 54.88 171.86 ! AZDA, by ac_aa CG2D1 NG2D1 CG321 74.50 111.00 ! EEPI, from CG2D1 NG2D1 CG331, fylin CG2D1 NG2D1 CG331 67.00 111.00 ! RETINOL SCH1, Schiff's base, deprotonated CG2D1 NG2D1 NG2S1 100.00 115.00 ! HDZ1, hydrazone model cmpd CG2D1O NG2D1 CG2N2 100.00 107.00 ! ABSB, amide base, sr CG2D1O NG2D1 CG321 74.50 111.00 ! from CG2D1 NG2D1 CG321, PENALTY= 3 FZN CG2D1O NG2D1 CG331 67.00 111.00 ! from CG2D1 NG2D1 CG331, penalty= 3 FZN CG2D2O NG2D1 CG2N2 100.00 107.00 ! ABSB, amide base, sr CG2D2O NG2D1 CG321 74.50 111.00 ! from CG2D1 NG2D1 CG321, PENALTY= 3 FZN CG2D2O NG2D1 CG331 67.00 111.00 ! from CG2D1 NG2D1 CG331, penalty= 3 FZN CG2DC1 NG2D1 CG2O1 44.18 119.68 ! NRQ, by ac_aa CG2DC1 NG2D1 CG321 74.50 111.00 ! from CG2D1 NG2D1 CG321, PENALTY= 0.5 IT1 IT1P LLP CG2DC1 NG2D1 CG331 67.00 111.00 ! from CG2D1 NG2D1 CG331, penalty= 0.5 LLPP CG2DC1 NG2D1 NG2S1 100.00 115.00 ! HDZ2, hydrazone model cmpd CG2DC1 NG2D1 HGP1 66.14 107.73 ! sb_ot 2021, from CG2DC2 NG2D1 HGP1 CG2DC2 NG2D1 CG2O1 44.18 119.68 ! NRQ, by ac_aa CG2DC2 NG2D1 CG321 74.50 111.00 ! from CG2D1 NG2D1 CG321, PENALTY= 0.5 IT1 IT1P LLP CG2DC2 NG2D1 CG331 67.00 111.00 ! from CG2D1 NG2D1 CG331, penalty= 0.5 LLPP CG2DC2 NG2D1 NG2S1 100.00 115.00 ! HDZ2, hydrazone model cmpd CG2DC2 NG2D1 HGP1 66.14 107.73 ! sb_ot 2021, from CG2DC2 NG2D1 HGP1 CG2N1 NG2D1 CG331 50.00 108.00 ! MGU1, methylguanidine CG2N1 NG2D1 OG301 61.64 99.79 ! GGB, by ac_aa CG2N1 NG2D1 HGP1 49.00 113.00 ! MGU2, methylguanidine2 CG2N2 NG2D1 CG2O1 70.00 114.80 ! ABSB, amide base, sr CG2N2 NG2D1 CG321 45.00 103.80 ! MT2A, fylin, re-opt CG2O1 NG2D1 CG2R61 90.00 118.02 ! ABNB, amide base, sr CG2O1 NG2D1 CG321 70.00 105.80 ! ABMM, amide base, sr CG2O1 NG2D1 CG331 70.00 105.80 ! ABBM, amide base, sr CG2O6 NG2D1 CG2R64 37.62 105.64 ! flavin CG2O7 NG2D1 CG331 9.00 136.00 ! MICY, methyl isocyanate, xxwy CG2R61 NG2D1 NG2D1 80.00 104.80 ! (E)-1,2-di-p-tolyldiazene (fdmab, trans), Klaja et al., 2020 CG2R64 NG2D1 HGP1 58.00 111.00 ! 3MCn, yxu, angsum 04/15, RNA OG2D1 NG2D1 SG311 76.80 115.33 ! SNC, by ac_aa CG2R61 NG2O1 OG2N1 65.00 116.00 ! NITB, nitrobenzene CG324 NG2O1 OG2N1 56.00 117.00 ! NIPR, nitropropane, abar CG334 NG2O1 OG2N1 60.00 120.00 ! NIME, nitromethane, abar ! we'll tolerate the angle strain in this specific case - Kenno OG2N1 NG2O1 OG2N1 105.00 128.00 ! NITB, nitrobenzene CG2D1 NG2P1 CG334 67.00 123.60 ! RETINOL SCH2, Schiff's base, protonated CG2D1 NG2P1 HGP2 38.00 118.80 ! RETINOL SCH2, Schiff's base, protonated CG2DC1 NG2P1 CG324 67.00 123.60 ! from CG2DC1 NG2P1 CG334, PENALTY= 1.7 KPI CG2DC1 NG2P1 CG334 67.00 123.60 ! RETINOL SCH2, Schiff's base, protonated CG2DC1 NG2P1 HGP2 38.00 118.80 ! RETINOL SCH2, Schiff's base, protonated CG2DC2 NG2P1 CG324 67.00 123.60 ! from CG2DC1 NG2P1 CG334, PENALTY= 1.7 KPI CG2DC2 NG2P1 CG334 67.00 123.60 ! RETINOL SCH2, Schiff's base, protonated CG2DC2 NG2P1 HGP2 38.00 118.80 ! RETINOL SCH2, Schiff's base, protonated CG2N1 NG2P1 CG314 62.30 120.00 ! from CG2N1 NG2P1 CG324, PENALTY= 0.6 AGM CG2N1 NG2P1 CG324 62.30 120.00 ! PROT 107.5->120.0 to make planar Arg (KK) CG2N1 NG2P1 CG334 62.30 120.00 ! PROT methylguanidinium, adm jr., 3/26/92 CG2N1 NG2P1 OG301 62.15 101.88 ! GGBP, by ac_aa CG2N1 NG2P1 HGP2 49.00 120.00 ! PROT 35.3->49.0 GUANIDINIUM (KK) CG2N2 NG2P1 HGP2 40.00 120.00 ! AMDN, amidinium; BAMI, benzamidinium; mp2 molvib; pram CG2R61 NG2P1 CG2R64 47.30 121.40 ! K2C (model: ncyp), yxu, RNA CG2R61 NG2P1 CG334 53.00 120.00 ! K2C (model: ncyp), yxu, RNA CG2R61 NG2P1 HGP2 47.00 120.00 ! ncyp, yxu, RNA CG2R63 NG2P1 CG2R64 50.00 126.40 ! 3MC, yxu, RNA CG2R63 NG2P1 CG334 60.00 115.50 ! 3MC, yxu, RNA CG2R63 NG2P1 HGP2 38.00 118.70 ! CYTp, yxu, RNA CG2R64 NG2P1 CG2R64 42.80 125.00 78.00 2.6700 ! K2C (model: ncyp), yxu, angsum 05/15, RNA CG2R64 NG2P1 CG324 60.00 118.10 ! pncp, from 3MC, yxu, RNA CG2R64 NG2P1 CG334 60.00 118.10 ! 3MC, yxu, RNA CG2R64 NG2P1 HGP2 40.00 120.70 ! 3MC, yxu, angsum 05/15, RNA CG314 NG2P1 HGP2 40.40 120.00 ! from CG324 NG2P1 HGP2, PENALTY= 0.6 AGM CG324 NG2P1 HGP2 40.40 120.00 ! PROT 107.5->120.0 to make planar Arg (KK) CG334 NG2P1 CG334 41.81 120.64 ! DA2, by ac_aa CG334 NG2P1 HGP2 40.40 120.00 ! PROT methylguanidinium, adm jr., 3/26/92 OG301 NG2P1 HGP2 40.22 104.69 ! GGBP, by ac_aa HGP2 NG2P1 HGP2 25.00 120.00 ! PROT 40.0->25.0 GUANIDINIUM (KK) CG2R53 NG2R43 CG3C41 85.00 111.50 ! AZDO, 2-azetidinone, kevo CG2R53 NG2R43 HGP1 34.00 129.70 ! AZDO, 2-azetidinone, kevo CG3C41 NG2R43 HGP1 34.00 125.30 ! AZDO, 2-azetidinone, kevo CG251O NG2R50 CG2R53 100.00 101.00 ! from CG2R53 NG2R50 CG2R53, PENALTY= 3.5 CRQ SWG CRF CRO MDO PIA GYS CH6 CR2 DYG NRQ CG252O NG2R50 CG2R53 100.00 101.00 ! from CG2R53 NG2R50 CG2R53, PENALTY= 3.5 CRQ SWG CRF CRO MDO PIA GYS CH6 CR2 DYG NRQ CG2R51 NG2R50 CG2R52 58.00 103.00 ! 3HPR, 3H-pyrrole, kevo CG2R51 NG2R50 CG2R53 130.00 103.50 ! PROT his, adm jr., 6/27/90 @@@@@ Kenno: 104 --> 103.5 @@@@@ CG2R51 NG2R50 CG2RC0 60.00 103.00 ! DWG, from CG2R52 NG2R50 CG2RC0, yxu, RNA CG2R51 NG2R50 NG2R50 110.00 106.80 ! OXAD, oxadiazole123 @@@@@ Kenno: 107.1 --> 106.8 @@@@@ CG2R51 NG2R50 HGP1 30.000 125.50 20.00 2.150000 ! protein FF CG2R52 NG2R50 CG2RC0 60.00 103.00 ! 3HIN, 3H-indole, kevo CG2R52 NG2R50 CG3C52 115.00 102.90 ! 105.00 102.90 2HPR, 2H-pyrrole 1,1a, kevo CG2R52 NG2R50 NG2R51 160.00 103.50 ! PYRZ, pyrazole CG2R52 NG2R50 NG3C51 160.00 105.50 !~ 107.5 2PRZ, 2-pyrazoline N1-N2-C3, kevo CG2R52 NG2R50 OG2R50 150.00 103.30 ! ISOX, isoxazole @@@@@ Kenno: 105.6 --> 103.3 @@@@@ CG2R52 NG2R50 SG2R50 150.00 111.00 ! ISOT, isothiazole CG2R53 NG2R50 CG2R53 100.00 101.00 ! TRZ4, triazole124, xxwy CG2R53 NG2R50 CG2RC0 120.00 103.80 ! NA Gua 5R) CG2R53 NG2R50 CG3C52 160.00 101.90 ! 101.0 ! 104.50 2IMI, 2-imidazoline C2-N3-C4 d1a, kevo CG2R53 NG2R50 NG2R50 110.00 105.90 ! TEAZ ,1H-tetrazole, pchat CG2R53 NG2R50 NG2R51 100.00 101.00 ! TRZ4, triazole124, xxwy CG2R53 NG2R50 OG2R50 50.00 103.00 ! OXD4, oxadiazole124, xxwy NG2R50 NG2R50 NG2R50 160.00 108.20 ! etea, 5-Ethyl-1H-tetrazole, pchat NG2R50 NG2R50 NG2R51 160.00 102.20 ! TRZ3, triazole123 @@@@@ Kenno: 101.9 --> 102.2 @@@@@ NG2R50 NG2R50 OG2R50 110.00 103.00 ! OXAD, oxadiazole123 @@@@@ Kenno: 105.5 --> 103.0 @@@@@ NG2R50 NG2R50 HGP1 30.000 127.00 20.00 2.140000 ! protein FF CG2O6 NG2R51 CG2R51 30.00 125.50 ! TICA model for D3R, xxwy CG2R51 NG2R51 CG2R51 100.00 109.00 ! PYRL, pyrrole CG2R51 NG2R51 CG2R53 130.00 107.50 ! PROT his, adm jr., 6/27/90 CG2R51 NG2R51 CG2R61 40.00 127.00 ! D3R set1 scaffold 1, xxwy CG2R51 NG2R51 CG2R64 35.00 128.00 ! PIPA model for D3R, xxwy CG2R51 NG2R51 CG2RC0 85.00 110.00 ! adm,dec06(112.0)INDO/TRP CG2R51 NG2R51 CG321 70.00 127.10 ! ETRZ, 1-Ethyl-1,2,3-triazole, kevo CG2R51 NG2R51 CG331 70.00 127.80 ! RCG, from G, cgenff_xyu, yxu CG2R51 NG2R51 CG3C51 130.00 126.00 ! NA CG2R51 NG2R51 NG2R50 160.00 115.00 ! PYRZ, pyrazole CG2R51 NG2R51 OG301 48.07 120.63 ! TOX, by ac_aa CG2R51 NG2R51 PG2 36.92 117.38 ! NEP, by ac_aa CG2R51 NG2R51 HGP1 30.00 125.50 20.00 2.15000 ! PROT his, adm jr., 6/27/90 CG2R53 NG2R51 CG2R53 130.00 107.50 ! from CG2R51 NG2R51 CG2R53, PENALTY= 2.5 CRQ SWG CRF CRO MDO PIA GYS CH6 CR2 DYG NRQ CG2R53 NG2R51 CG2RC0 100.00 107.20 ! NA Gua 5R) CG2R53 NG2R51 CG321 70.00 127.80 ! from CG2R53 NG2R51 CG331, PENALTY= 0.9 CRQ SWG CRF B2H CRO MDO PIA GYS CH6 C12 TRZ4 CG2R53 NG2R51 CG331 70.00 127.80 ! NA 9-M-A, adm jr. CG2R53 NG2R51 CG3C51 45.00 126.30 ! NA G CG2R53 NG2R51 CG3RC1 45.00 127.60 ! CARBOCY carbocyclic sugars CG2R53 NG2R51 NG2R50 130.00 114.00 ! TRZ4, triazole124, xxwy CG2R53 NG2R51 PG2 26.02 134.06 ! NEP, by ac_aa CG2R53 NG2R51 HGP1 30.00 127.00 20.00 2.14000 ! PROT his, adm jr., 6/27/90 CG2R61 NG2R51 NG2R50 40.00 118.00 ! D3R set1 scaffold 1, xxwy CG2R64 NG2R51 NG2R50 35.00 117.00 ! PIPA model for D3R, xxwy CG2RC0 NG2R51 CG2RC0 85.00 110.00 ! CRBZ, carbazole, erh CG2RC0 NG2R51 CG331 70.00 125.90 ! NA 9-M-G, adm jr. CG2RC0 NG2R51 CG3C51 45.00 126.50 ! NA G CG2RC0 NG2R51 CG3RC1 45.00 126.50 ! CARBOCY carbocyclic sugars CG2RC0 NG2R51 NG2R50 190.00 114.50 ! INDA, 1H-indazole, kevo CG2RC0 NG2R51 OG301 48.43 118.99 ! TOX, by ac_aa CG2RC0 NG2R51 HGP1 28.00 126.00 ! INDO/TRP CG321 NG2R51 NG2R50 70.00 117.90 ! ETRZ, 1-Ethyl-1,2,3-triazole, kevo CG331 NG2R51 NG2R50 40.00 118.00 ! INCA model for D3R, xxwy NG2R50 NG2R51 NG2R50 90.00 121.00 ! TRZ2, 2H-1,2,3-triazole, lf NG2R50 NG2R51 HGP1 32.00 119.50 ! PYRZ, pyrazole CG2R51 NG2R52 CG2R53 145.00 108.00 ! PROT his, ADM JR., 7/20/89 CG2R51 NG2R52 CG334 23.96 122.57 15.00 2.4801 ! MHSP, by ac_aa CG2R51 NG2R52 HGP2 25.00 124.90 15.00 2.13000 ! PROT his, adm jr., 6/27/90 CG2R52 NG2R52 CG3C54 101.00 111.90 !x 2HPP, 2H-pyrrole.H+ C5-N1-C2, kevo CG2R52 NG2R52 HGP2 29.00 123.20 !x 2IMP, 2-imidazoline.H+; 2HPP, 2H-pyrrole.H+, kevo CG2R53 NG2R52 CG2RC0 103.00 108.00 ! 7MG, yxu, RNA CG2R53 NG2R52 CG334 44.00 126.30 23.00 2.4300 ! 7MG, yxu, RNA CG2R53 NG2R52 CG3C54 140.00 108.00 ! 2IMP, 2-imidazoline.H+ 1,1a, kevo CG2R53 NG2R52 HGP2 25.00 127.10 15.00 2.09000 ! PROT his, adm jr., 6/27/90 CG2RC0 NG2R52 CG334 44.00 124.90 ! 7MG, yxu, RNA CG2RC0 NG2R52 HGP2 39.00 126.90 ! 7MG, yxu, RNA CG3C54 NG2R52 HGP2 29.00 124.90 !x 2IMP, 2-imidazoline.H+; 2HPP, 2H-pyrrole.H+, kevo CG251O NG2R53 CG2R53 116.00 117.50 ! MHYO, 5-methylenehydantoin, xxwy CG251O NG2R53 HGP1 38.00 123.00 ! MHYO, 5-methylenehydantoin, xxwy CG252O NG2R53 CG2R53 116.00 117.50 ! MHYO, 5-methylenehydantoin, xxwy CG252O NG2R53 HGP1 38.00 123.00 ! MHYO, 5-methylenehydantoin, xxwy CG2R53 NG2R53 CG2R53 55.00 120.50 ! MRDN, methylidene rhodanine, kevo & xxwy CG2R53 NG2R53 CG2RC0 35.00 111.00 ! MSCH model for D3R, xxwy CG2R53 NG2R53 CG311 50.00 120.00 ! drug design project, xxwy CG2R53 NG2R53 CG321 50.00 120.00 ! from CG2R53 NG2R53 CG311, penalty= 0.6 SUI 6V1 CG2R53 NG2R53 CG331 30.00 124.00 ! MSCH model for D3R, xxwy CG2R53 NG2R53 CG3C52 75.00 111.00 ! 2PDO, 2-pyrrolidinone C5-N1-C2 v, kevo CG2R53 NG2R53 CG3RC1 75.00 112.00 ! CBHH, glycoluril, jing CG2R53 NG2R53 HGP1 38.00 119.50 ! 2PDO, 2-pyrrolidinone (H1-N1-C2), kevo CG2RC0 NG2R53 CG331 30.00 125.00 ! MSCH model for D3R, xxwy CG3C52 NG2R53 HGP1 38.00 116.00 ! 2PDO, 2-pyrrolidinone (C5-N1-H1), kevo CG3RC1 NG2R53 HGP1 38.00 116.00 ! CBHH, glycoluril, (CG3C52 NG2R53 HGP1), jing CG2R51 NG2R57 CG2R51 100.00 109.00 ! 13BPO, 1,3-bipyrrole; from CG2R51 NG2R51 CG2R51; lf CG2R51 NG2R57 CG2R57 42.00 125.50 ! 13BPO, 1,3-bipyrrole, lf CG2R51 NG2R57 NG2R57 54.00 125.50 ! 11BPO, 1,1-bipyrrole, lf CG2R61 NG2R60 CG2R61 20.00 112.00 ! PYRIDINE pyridine, yin CG2R61 NG2R60 CG2R64 20.00 112.00 ! 2AMP, 2-amino pyridine, from PYR1, pyridine, kevo CG2R61 NG2R60 CG2R67 20.00 109.20 ! 22BPY, 2,2'-bipyridine, kevo CG2R61 NG2R60 HGP1 28.29 114.58 ! flavin CG2R61 NG2R61 CG2R63 10.00 123.90 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg CG2R61 NG2R61 CG2R64 68.88 132.07 ! flavin CG2R61 NG2R61 CG321 26.71 117.66 ! flavin CG2R61 NG2R61 CG331 70.00 120.50 ! 34c, yxu, RNA CG2R61 NG2R61 HGP1 33.00 120.70 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg CG2R62 NG2R61 CG2R62 30.00 120.00 ! NA nad/ppi, jjp1/adm jr. 7/95 CG2R62 NG2R61 CG2R63 70.00 122.00 ! NA U, adm jr. 11/97 CG2R62 NG2R61 CG2R64 70.00 122.00 ! 1PC, from CG2R62 NG2R61 CG2R63, yxu, RNA CG2R62 NG2R61 CG331 70.00 120.50 ! NA 1-M-C, adm jr. 7/24/91 CG2R62 NG2R61 CG3C51 45.00 118.40 ! CARBOCY carbocyclic sugars CG2R62 NG2R61 CG3C53 45.00 118.40 ! CARBOCY carbocyclic sugars CG2R62 NG2R61 CG3RC1 45.00 115.90 ! CARBOCY carbocyclic sugars CG2R62 NG2R61 HGP1 32.00 117.40 ! NA nad/ppi, jjp1/adm jr. 7/95 CG2R62 NG2R61 HGP2 32.00 117.40 ! NA nad/ppi, jjp1/adm jr. 7/95 CG2R63 NG2R61 CG2R63 50.00 130.20 ! NA U CG2R63 NG2R61 CG2R64 70.00 131.10 ! NA Gua 6R)G, adm jr. 11/97 CG2R63 NG2R61 CG321 70.00 115.40 ! 3AU, from CG2R63 NG2R61 CG331, yxu, RNA CG2R63 NG2R61 CG331 70.00 115.40 ! NA 1-M-C, adm jr. CG2R63 NG2R61 CG3C51 45.00 118.40 ! CARBOCY carbocyclic sugars CG2R63 NG2R61 CG3RC1 45.00 120.00 ! CARBOCY carbocyclic sugars CG2R63 NG2R61 HGP1 40.50 115.40 ! NA U CG2R64 NG2R61 CG2R64 70.00 131.10 ! 1MAn, from CG2R63 NG2R61 CG2R64, yxu, RNA CG2R64 NG2R61 CG321 64.27 114.87 ! flavin CG2R64 NG2R61 CG331 50.00 115.40 ! 3MCn, yxu, RNA CG2R64 NG2R61 HGP1 45.00 115.60 ! NA Gua CG2RC0 NG2R61 CG2RC0 30.00 120.00 ! DWG, from CG2R62 NG2R61 CG2R62, yxu, RNA CG2RC0 NG2R61 CG331 24.00 120.50 ! MWG, yxu, RNA CG2RC0 NG2R61 HGP1 32.00 117.40 ! DWG, from CG2R62 NG2R61 HGP1, yxu, RNA CG2R61 NG2R62 CG2R64 40.00 110.50 ! PYRM, pyrimidine %%% TEST 108.0 -> 113.4 %%% CG2R61 NG2R62 NG2R62 10.00 120.00 ! PYRD, pyridazine CG2R62 NG2R62 CG2R62 25.00 114.10 ! PYRH , from CG2R62 NG2R62 CG2R64, fylin CG2R62 NG2R62 CG2R63 40.00 110.50 ! 5fop, from CG2R61 NG2R62 CG2R64, not optimized, yxu, RNA CG2R62 NG2R62 CG2R64 70.00 115.50 ! TC243C, 4(3H)-quinazolinone, isg CG2R63 NG2R62 CG2R64 85.00 119.10 ! NA C CG2R64 NG2R62 CG2R64 90.00 117.80 ! NA Ade 6R) adm jr. 11/97 CG2R64 NG2R62 CG2RC0 90.00 115.10 ! NA Ade 6R) %%% TEST 110.1 -> 120.9 %%% CG2R64 NG2R62 NG2R62 65.00 121.00 ! TRIB, triazine124 CG2R62 NG2R67 CG2R62 30.00 120.00 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone; from CG2R62 NG2R61 CG2R62; isg CG2R62 NG2R67 CG2R63 70.00 128.70 ! 1PH2PO, 1-phenyl-2(1H)-pyridinone; from CG2R61 NG2R61 CG2R63; isg CG2R62 NG2R67 CG2R67 52.00 120.0 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone, isg CG2R63 NG2R67 CG2R63 50.00 128.70 ! 3PHURA, 3-phenyl-2,4(1H,3H)-pyrimidinedione; from CG2R63 NG2R61 CG2R63, NA; isg CG2R63 NG2R67 CG2R64 70.00 126.10 ! 43PPY, 3-phenyl-4(3H)-pyrimidinone; from CG2R63 NG2R61 CG2R64; isg CG2R63 NG2R67 CG2R67 33.00 111.30 ! 1PH2PO, 1-phenyl-2(1H)-pyridinone; from CG2R62 NG2R61 CG2R63; isg CG2R64 NG2R67 CG2R67 55.00 121.00 ! 43PPY, 3-phenyl-4(3H)-pyrimidinone; from CG2R63 NG2R61 CG2R64; isg CG2R51 NG2RC0 CG2R61 15.00 130.50 ! INDZ, indolizine, kevo CG2R51 NG2RC0 CG2R63 55.00 122.50 ! DWG, yxu, RNA CG2R51 NG2RC0 CG2RC0 100.00 109.70 ! INDZ, indolizine, kevo CG2R61 NG2RC0 CG2RC0 15.00 119.80 ! INDZ, indolizine, kevo CG2R63 NG2RC0 CG2RC0 60.00 127.80 ! DWG, yxu, RNA CG2O1 NG2S0 CG2R61 50.00 120.00 ! fentanyl, Lesnik et al, 2020 CG2O1 NG2S0 CG2R64 60.00 118.00 ! m6pa, yxu, angsum 04/15, RNA CG2O1 NG2S0 CG311 42.00 119.50 ! MAA CG2O1 NG2S0 CG321 42.00 119.50 ! from CG2O1 NG2S0 CG331, PENALTY= 0.9 I4G FHO CG2O1 NG2S0 CG331 42.00 119.50 ! DMF, Dimethylformamide, xxwy CG2O1 NG2S0 CG3C50 60.00 117.00 ! from CG2O1 NG2S0 CG3C51, sm140 CG2O1 NG2S0 CG3C51 60.00 117.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2O1 NG2S0 CG3C52 60.00 117.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2O1 NG2S0 OG311 47.78 101.45 ! FHO, by ac_aa CG2O6 NG2S0 CG2R61 60.00 115.00 ! dmpu, from m6pa, yxu, RNA CG2O6 NG2S0 CG2R64 60.00 118.00 ! 66A, from m6pa CG2R64 NG2S0 CG2O1, yxu, angsum 04/15, RNA CG2O6 NG2S0 CG321 39.50 117.00 ! H2U, yxu, 21/2/14, RNA CG2O6 NG2S0 CG331 38.00 116.00 ! H2U, yxu, angsum 04/15, RNA CG2R61 NG2S0 CG311 42.00 119.50 ! fentanyl, Lesnik et al, 2020 CG2R61 NG2S0 CG331 45.00 115.50 ! dmpu, from m6pa, yxu, RNA CG2R64 NG2S0 CG331 45.00 117.50 ! 66A (m6pa), yxu, angsum 04/15, RNA CG311 NG2S0 CG331 45.00 121.00 ! from CG331 NG2S0 CG331, PENALTY= 1.5 MAA CG321 NG2S0 CG321 45.00 121.00 ! from CG331 NG2S0 CG331, PENALTY= 1.8 I4G CG321 NG2S0 CG331 40.00 121.00 ! H2U, yxu, RNA CG321 NG2S0 OG311 38.57 101.75 ! FHO, by ac_aa CG331 NG2S0 CG331 45.00 121.00 ! DMF, Dimethylformamide, xxwy CG3C50 NG2S0 CG3C52 100.00 114.20 ! from CG3C51 NG2S0 CG3C52, PENALTY= 0.8 PXU CG3C51 NG2S0 CG3C52 100.00 114.20 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2D1O NG2S1 CG2O1 43.13 120.49 ! DYAP, by ac_aa CG2D1O NG2S1 HGP1 30.05 121.53 ! DYAP, by ac_aa CG2D2O NG2S1 CG2O1 43.13 120.49 ! DYAP, by ac_aa CG2D2O NG2S1 HGP1 30.05 121.53 ! DYAP, by ac_aa CG2O1 NG2S1 CG2O6 46.80 124.60 ! H2U, yxu, angsum 04/15, RNA CG2O1 NG2S1 CG2R61 50.00 120.00 ! RESI PACP, FRET AND OTHERS CG2O1 NG2S1 CG2R64 50.00 120.00 ! 2AMP, 2-amino pyridine, from PACP, p-acetamide-phenol, pyridine, kevo CG2O1 NG2S1 CG311 50.00 120.00 ! PROT NMA Vib Modes (LK) CG2O1 NG2S1 CG321 50.00 120.00 ! PROT NMA Vib Modes (LK) CG2O1 NG2S1 CG331 50.00 120.00 ! PROT NMA Vib Modes (LK) CG2O1 NG2S1 CG3C51 50.00 120.00 ! from CG2O1 NG2S1 CG321, penalty= 10 SUI CG2O1 NG2S1 NG2D1 50.00 115.00 ! HDZ1, hydrazone model cmpd CG2O1 NG2S1 OG311 54.52 105.86 ! HGA, by ac_aa CG2O1 NG2S1 HGP1 34.00 123.00 ! PROT NMA Vib Modes (LK) CG2O3 NG2S1 CG311 50.00 120.00 ! from CG2O1 NG2S1 CG311, PENALTY= 7.5 CXM CG2O3 NG2S1 CG321 50.00 120.00 ! from CG2O1 NG2S1 CG321, penalty= 7.5 KCX CG2O3 NG2S1 HGP1 34.00 123.00 ! from CG2O1 NG2S1 HGP1, penalty= 7.5 KCX CXM CG2O6 NG2S1 CG2R61 50.00 119.00 ! mpyu, yxu, RNA CG2O6 NG2S1 CG2R64 50.00 119.00 ! HNA, from mpyu CG2R61 NG2S1 CG2O6, yxu, RNA CG2O6 NG2S1 CG311 60.00 120.00 ! HNA, from CG2O6 NG2S1 CG321, yxu, RNA CG2O6 NG2S1 CG321 60.00 120.00 ! DECB, diehtyl carbamate, from DMCB, cacha & kevo & xxwy CG2O6 NG2S1 CG331 60.00 120.00 ! DMCB & DECB, dimethyl & diehtyl carbamate, cacha & kevo & xxwy CG2O6 NG2S1 HGP1 40.00 121.50 ! DMCB & DECB, dimethyl & diehtyl carbamate, cacha & kevo & xxwy CG2R61 NG2S1 HGP1 34.00 117.00 ! RESI PACP, FRET AND OTHERS CG2R64 NG2S1 HGP1 34.00 117.00 ! 2AMP, 2-amino pyridine, from PACP, p-acetamide-phenol, pyridine, kevo CG311 NG2S1 HGP1 35.00 117.00 ! PROT NMA Vibrational Modes (LK) CG321 NG2S1 HGP1 35.00 117.00 ! PROT NMA Vibrational Modes (LK) CG331 NG2S1 HGP1 35.00 117.00 ! PROT NMA Vibrational Modes (LK) CG3C51 NG2S1 HGP1 35.00 117.00 ! from CG321 NG2S1 HGP1, PENALTY= 10 SUI NG2D1 NG2S1 HGP1 34.00 122.00 ! HDZ1, hydrazone model cmpd OG311 NG2S1 HGP1 37.50 98.23 ! HGA, by ac_aa CG2O1 NG2S2 HGP1 50.00 120.00 ! PROT his, adm jr. 8/13/90 geometry and vibrations CG2O6 NG2S2 HGP1 50.00 120.00 ! PROT his, adm jr. 8/13/90 geometry and vibrations NOW UREA ==> re-optimize??? HGP1 NG2S2 HGP1 23.00 120.00 ! PROT adm jr. 8/13/90 geometry and vibrations CG2R61 NG2S3 HGP4 60.00 111.60 ! PYRIDINE aminopyridine, adm jr., 7/94 kevo: 120 --> 111.6 CG2R64 NG2S3 CG331 50.00 120.00 ! 2-amino pyridine CG2R64 NG2S3 HGP4 40.00 121.50 ! NA Ade h61,h62, C,A,G CG321 NG2S3 PG1 110.00 118.30 35.00 2.3300 ! from CG331 NG2S3 PG1, PENALTY= 0.9 APK GPL CG321 NG2S3 SG3O1 58.70 104.90 ! NESM, N-ethyl-sulfamate, my & kevo CG321 NG2S3 HGP1 51.80 109.50 ! NESM, N-ethyl-sulfamate, my & kevo CG331 NG2S3 CG331 48.69 114.29 ! SUN SEN, by ac_aa CG331 NG2S3 PG0 110.00 118.30 35.00 2.3300 ! from CG331 NG2S3 PG1, PENALTY= 2 SUN CG331 NG2S3 PG1 110.00 118.30 35.0 2.33 ! NABAKB phosphoramidates CG331 NG2S3 SG3O1 39.50 103.10 ! NMSM, N-methyl-sulfamate, my CG331 NG2S3 HGP1 35.00 109.00 ! NABAKB phosphoramidates CG3C51 NG2S3 PG1 110.00 118.30 35.0 2.33 ! NABAKB phosphoramidates CG3C51 NG2S3 HGP1 35.00 109.00 ! NABAKB phosphoramidates PG1 NG2S3 HGP1 30.00 123.60 40.0 2.35 ! NABAKB phosphoramidates SG3O1 NG2S3 HGP1 47.00 113.10 ! NMSM, N-methyl-sulfamate, my HGP1 NG2S3 HGP1 31.00 117.00 ! from HGP4 NG2S3 HGP4, PENALTY= 1 SVV HGP4 NG2S3 HGP4 31.00 117.00 ! NA Ade C,A,G CG2D1O NG301 CG2D1O 20.00 114.00 ! NADH, NDPH; Kenno: reverted to nadh/ppi, jjp1/adm jr. 7/95 CG2D1O NG301 CG3C51 70.00 121.70 ! NADH, NDPH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 CG2D2O NG301 CG2D2O 20.00 114.00 ! NADH, NDPH; Kenno: reverted to nadh/ppi, jjp1/adm jr. 7/95 CG2D2O NG301 CG3C51 70.00 121.70 ! NADH, NDPH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 CG2R61 NG301 CG2R64 47.35 107.73 ! flavin CG2R61 NG301 CG321 56.61 114.00 ! flavin CG2R61 NG301 CG331 48.00 113.50 ! TMC, trimethylcytosine, yxu; DMAN, N,N-dimethylaniline, kevo CG2R64 NG301 CG321 35.26 111.39 ! flavin CG2R64 NG301 CG331 48.00 113.50 ! TMC, trimethylcytosine, yxu CG321 NG301 CG321 70.00 112.00 ! TSPD model for D3R, xxwy CG321 NG301 SG3O2 35.00 111.00 ! TSPD model for D3R, xxwy CG331 NG301 CG331 42.50 116.00 ! TMC, trimethylcytosine, yxu; DMAN, N,N-dimethylaniline, kevo CG3AM0 NG301 CG3AM0 53.00 110.90 ! AMINE aliphatic amines CG2D1O NG311 CG2D1O 20.00 114.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 CG2D1O NG311 HGPAM1 39.00 123.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 CG2D2O NG311 CG2D2O 20.00 114.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 CG2D2O NG311 HGPAM1 39.00 123.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 CG2N1 NG311 CG331 43.00 106.00 ! MGU2, methylguanidine2 CG2N1 NG311 HGPAM1 45.00 106.00 ! MGU2, methylguanidine2 Kenno: 104 -> 106 CG2R61 NG311 CG2R61 40.00 109.00 ! FEOZ, phenoxazine, erh CG2R61 NG311 CG2R62 34.78 114.44 ! flavin CG2R61 NG311 CG321 55.00 113.00 ! OBTZ, 1,1-dioxo-3,4-dihydro-2H-1,2,4-benzothiadiazine, xxwy CG2R61 NG311 SG3O2 35.00 115.00 ! PMSM, N-phenylmethanesulfonamide; PBSM, N-phenylbenzenesulfonamide; xxwy CG2R61 NG311 HGP1 40.00 114.00 ! PMSM, N-phenylmethanesulfonamide; PBSM, N-phenylbenzenesulfonamide; xxwy CG2R61 NG311 HGPAM1 45.00 115.00 ! FEOZ, phenoxazine, erh CG2R62 NG311 HGPAM1 43.89 111.49 ! flavin CG2R64 NG311 CG321 46.00 114.00 ! K2Cn, from 4MC, yxu, RNA CG2R64 NG311 CG331 46.00 114.00 ! 4MC, yxu ###ang small, but N is not always in planar geometry, RNA CG2R64 NG311 HGPAM1 43.50 113.50 ! 4MC, yxu, RNA CG314 NG311 CG321 42.53 109.95 ! from CG314 NG311 CG331, AGT CG314 NG311 CG331 42.53 109.95 ! AGT, by ac_aa CG314 NG311 HGPAM1 41.97 111.88 5.00 2.0127 ! AGT, by ac_aa CG321 NG311 CG321 40.50 109.60 ! 5UHG, from nmgn, cgenff_compromise, kevo CG321 NG311 CG331 48.00 112.20 38.00 2.35000 ! nmgn, yxu, RNA CG321 NG311 CG3C51 70.00 111.00 40.00 2.3100 ! 7GNM (cena), yxu, RNA CG321 NG311 SG3O2 60.00 115.00 ! EESM, N-ethylethanesulfonamide, xxwy CG321 NG311 HGP1 46.00 111.00 ! EESM, N-ethylethanesulfonamide, xxwy CG321 NG311 HGPAM1 35.00 111.00 ! compromise between PEI0 on the one hand and OBTZ AOBT on the other hand, kevo & xxwy CG331 NG311 CG3C51 90.00 112.20 35.00 2.3600 ! cona, from cena, yxu, RNA CG331 NG311 SG3O2 68.00 114.00 ! MMSM, N-methylmethanesulfonamide; MBSM, N-methylbenzenesulfonamide; xxwy CG331 NG311 HGP1 42.30 111.50 ! MMSM, N-methylmethanesulfonamide; MBSM, N-methylbenzenesulfonamide; xxwy CG331 NG311 HGPAM1 45.00 104.00 ! MGU2, methylguanidine2 CG3AM1 NG311 CG3AM1 40.50 112.20 5.00 2.4217 ! AMINE aliphatic amines CG3AM1 NG311 HGPAM1 42.10 108.90 5.00 2.0292 ! AMINE aliphatic amines CG3C51 NG311 HGPAM1 50.00 111.00 ! 7GNM (cena), yxu, RNA SG3O2 NG311 HGP1 42.30 113.20 ! MMSM, N-methylmethanesulfonamide and other sulfonamides, xxwy CG2D1O NG321 HGPAM2 55.00 113.00 ! AMET, ethenamine; mp2-geom, molvib; pram & kevo CG2D2O NG321 HGPAM2 55.00 113.00 ! AMET, ethenamine; mp2-geom, molvib; pram & kevo CG2N1 NG321 HGPAM2 55.00 108.00 ! MGU1, methylguanidine CG2N2 NG321 HGPAM2 50.00 115.80 ! MT2A, fylin CG311 NG321 HGPAM2 41.00 112.10 ! 5UHA, from CG321 NG321 HGPAM2, cgenff_xyu, yxu, RNA CG321 NG321 HGPAM2 41.00 112.10 ! AMINE aliphatic amines CG3AM2 NG321 HGPAM2 41.00 112.10 ! AMINE aliphatic amines CG3C51 NG321 HGPAM2 41.00 112.10 ! AMINE aliphatic amines OG301 NG321 HGP1 59.29 102.37 ! CAN, by ac_aa SG3O2 NG321 HGP1 49.00 115.00 ! MSAM, methanesulfonamide; BSAM, benzenesulfonamide; xxwy HGP1 NG321 HGP1 38.00 110.00 ! MSAM, methanesulfonamide; BSAM, benzenesulfonamide; xxwy HGPAM2 NG321 HGPAM2 42.00 105.85 ! AMINE aliphatic amines kevo: 29.50 -> 42.00 based on MAM1 molvib & AMET scans HGPAM3 NG331 HGPAM3 41.50 107.10 ! AMINE aliphatic amines kevo: 29.00 -> 41.50 based on MAM1 molvib & AMET scans CG2R51 NG3C51 CG3C52 45.00 104.80 ! 2PRL, 2-pyrroline, kevo CG2R51 NG3C51 HGP1 43.00 113.90 ! 2PRL, 2-pyrroline, kevo CG2R53 NG3C51 CG3C52 40.00 107.00 !x 104.60 77 2IMI, 2-imidazoline C5-N1-C2 d1, kevo CG2R53 NG3C51 HGP1 43.00 115.60 !~ 117.7 ! 112.5 ! 30 116.5 2IMI, 2-imidazoline H1-N1-C2, kevo CG2RC0 NG3C51 CG3C52 60.00 106.90 ! INDI, indoline, kevo CG2RC0 NG3C51 HGP1 41.00 114.50 ! INDI, indoline, kevo CG321 NG3C51 CG3C51 45.46 110.01 ! PR4, by ac_aa CG321 NG3C51 CG3C52 70.28 113.25 ! PR4, by ac_aa CG331 NG3C51 CG3C51 45.46 110.01 ! from CG321 NG3C51 CG3C51, sm136 CG331 NG3C51 CG3C52 70.28 113.25 ! from CG321 NG3C51 CG3C52, sm136 CG3C50 NG3C51 CG3C50 140.00 103.70 ! from CG3C52 NG3C51 CG3C52, PENALTY= 2.4 R1A CG3C50 NG3C51 OG312 57.56 109.57 ! R1A, by ac_aa CG3C51 NG3C51 CG3C52 140.00 103.70 ! from CG3C52 NG3C51 CG3C52, PENALTY= 0.4 PR4 CG3C51 NG3C51 OG3C51 131.35 101.45 ! 143, by ac_aa CG3C51 NG3C51 HGP1 43.00 112.00 ! from CG3C52 NG3C51 HGP1, penalty= 0.4 143 5CS CG3C52 NG3C51 CG3C52 140.00 103.70 !v 102.9 PRLD, pyrrolidine; 105.4 3PRL, 3-pyrroline, kevo CG3C52 NG3C51 CG3C54 67.00 104.10 ! IMDP, imidazolidine, erh and kevo CG3C52 NG3C51 NG2R50 47.00 109.00 !~ 107.5 2PRZ, 2-pyrazoline C5-N1-N2, kevo CG3C52 NG3C51 NG3P2 47.00 103.90 ! PRZP, Pyrazolidine.H+, kevo CG3C52 NG3C51 OG312 47.08 102.42 ! R1A, by ac_aa1 CG3C52 NG3C51 OG3C51 101.00 99.86 ! 143, by ac_aa CG3C52 NG3C51 HGP1 43.00 112.00 !x 108 PRLD, pyrrolidine; 113 2PRL, 2-pyrroline; 106(v) 3PRL, 3-pyrroline; 117 2IMI, 2-imidazoline; 2PRZ, 2-pyrazoline, kevo CG3C54 NG3C51 HGP1 50.00 109.25 ! IMDP, imidazolidine, erh and kevo NG2R50 NG3C51 HGP1 50.00 103.60 !~ 104.9 2PRZ, 2-pyrazoline, kevo NG3P2 NG3C51 HGP1 56.00 100.60 ! PRZP, Pyrazolidine.H+, kevo OG3C51 NG3C51 HGP1 65.21 103.64 ! 143, by ac_aa CG2R61 NG3N1 NG3N1 60.00 112.00 ! PHHZ, phenylhydrazine, decrease angle to make HN become out of plane, ed CG2R61 NG3N1 HGP1 52.00 115.00 ! PHHZ, phenylhydrazine, decrease angle to make HN become out of plane, ed NG3N1 NG3N1 HGP1 55.00 102.00 ! HDZN, hydrazine, ed HGP1 NG3N1 HGP1 50.00 102.00 ! HDZN, hydrazine, ed CG314 NG3P0 CG334 60.00 109.50 26.00 2.4660 ! from CG324 NG3P0 CG334, PENALTY= 0.6 DDE DDEP CG324 NG3P0 CG324 60.00 109.50 26. 2.466 ! LIPID tetraethylammonium, from CG334 NG3P0 CG324 CG324 NG3P0 CG334 60.00 109.50 26. 2.466 ! LIPID tetramethylammonium CG334 NG3P0 CG334 60.00 109.50 26. 2.466 ! LIPID tetramethylammonium CG334 NG3P0 OG311 69.00 100.00 ! TMAOP, Hydroxy(trimethyl)Ammonium, xxwy CG334 NG3P0 OG312 80.00 112.00 ! TMAO, trimethylamine N-oxide, xxwy & ejd CG324 NG3P1 CG324 45.00 115.20 ! FLAVOP PIP1,2,3 ! tweaked 115.50 --> 115.20 by kevo CG324 NG3P1 CG334 45.00 109.50 ! FLAVOP PIP1,2,3 CG324 NG3P1 HGP2 30.00 110.80 27.00 2.07400 ! FLAVOP PIP1,2,3 CG334 NG3P1 CG334 45.00 109.50 ! nc3 , fylin/kenno CG334 NG3P1 HGP2 30.00 110.80 27.00 2.07400 ! FLAVOP PIP1,2,3 CG2R51 NG3P2 CG3C54 85.00 107.00 ! 2PRP, 2-pyrroline.H+, kevo CG2R51 NG3P2 HGP2 38.00 112.00 ! 2PRP, 2-pyrroline.H+, kevo CG314 NG3P2 CG324 45.00 115.20 ! 2MRB, Alpha benzyl gamma 2-methyl piperidine, cacha ! tweaked 115.50 --> 115.20 by kevo CG314 NG3P2 HGP2 30.00 110.80 27.00 2.07400 ! 2MRB, Alpha benzyl gamma 2-methyl piperidine, cacha CG324 NG3P2 CG324 40.00 115.20 ! PIP, piperidine ! tweaked 115.50 --> 115.20 by kevo CG324 NG3P2 CG334 50.00 115.20 ! 5AU, yxu, RNA CG324 NG3P2 CG3C53 46.00 115.20 ! QUG, yxu, RNA CG324 NG3P2 HGP2 30.00 110.80 27.00 2.07400 ! PIP, piperidine CG334 NG3P2 CG334 40.00 115.20 ! nc2 , fylin/kenno CG334 NG3P2 CG3C53 46.00 115.20 ! ponm, from pnpa, yxu, RNA CG334 NG3P2 HGP2 30.00 110.80 27.00 2.07400 ! nc2 , fylin/kenno CG3C53 NG3P2 CG3C54 100.00 111.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C53 NG3P2 HGP2 33.00 109.50 4.00 2.05600 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C54 NG3P2 CG3C54 104.00 113.00 ! PRLP, pyrrolidine.H+, kevo CG3C54 NG3P2 NG3C51 135.00 114.20 ! PRZP, Pyrazolidine.H+, kevo CG3C54 NG3P2 HGP2 33.00 109.50 4.00 2.05600 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG3C51 NG3P2 HGP2 42.00 106.30 ! PRZP, Pyrazolidine.H+, kevo HGP2 NG3P2 HGP2 51.00 107.50 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG314 NG3P3 HGP2 30.00 109.50 20.00 2.07400 ! PROT new stretch and bend; methylammonium (KK 03/10/92) CG324 NG3P3 HGP2 30.00 109.50 20.00 2.07400 ! PROT new stretch and bend; methylammonium (KK 03/10/92) CG334 NG3P3 HGP2 30.00 109.50 20.00 2.07400 ! PROT new stretch and bend; methylammonium (KK 03/10/92) CG3C53 NG3P3 HGP2 30.00 109.50 20.00 2.07400 ! cpoa, from CG314 NG3P3 HGP2, yxu, RNA HGP2 NG3P3 HGP2 44.00 109.50 ! PROT new stretch and bend; methylammonium (KK 03/10/92) CG2R51 OG2R50 CG2R51 100.00 106.00 ! FURA, furan CG2R51 OG2R50 CG2R53 140.00 104.00 ! OXAZ, oxazole CG2R51 OG2R50 CG2RC0 50.00 104.00 ! ZFUR, benzofuran, kevo CG2R51 OG2R50 NG2R50 150.00 108.50 ! ISOX, isoxazole @@@@@ Kenno: 109.9 --> 108.5 @@@@@ CG2R53 OG2R50 NG2R50 165.00 109.30 ! OXD4, oxadiazole124, xxwy CG2D1O OG301 CG331 53.00 109.00 ! MOET, Methoxyethene, xxwy CG2D2O OG301 CG331 53.00 109.00 ! MOET, Methoxyethene, xxwy CG2R61 OG301 CG2R61 185.00 120.00 ! BIPHENYL ANALOGS, peml CG2R61 OG301 CG321 65.00 108.00 ! ETOB, Ethoxybenzene, cacha CG2R61 OG301 CG331 65.00 108.00 ! MEOB, Methoxybenzene, cacha CG2R62 OG301 CG321 65.00 108.00 ! OAU, from CG2R61 OG301 CG321 yxu, RNA CG2R62 OG301 CG331 65.00 104.00 ! MOU, yxu, 21/2/14, RNA CG301 OG301 CG331 95.00 109.70 ! AMOL, alpha-methoxy-lactic acid, og CG311 OG301 CG331 95.00 109.70 ! all34_ethers_1a CC33A OC30A CC32A, gk or og (not affected by mistake) CG311 OG301 CG3C51 65.00 107.00 ! pepr, from CG331 OG301 CG3C51, not optimized, yxu, RNA CG311 OG301 OG311 72.00 104.00 ! PBG, yxu, RNA CG321 OG301 CG321 95.00 109.70 ! diethylether, alex CG321 OG301 CG331 95.00 109.70 ! diethylether, alex CG321 OG301 NG2D1 54.17 104.20 ! GGB, by ac_aa CG321 OG301 NG2P1 54.98 102.86 ! GGBP, by ac_aa CG321 OG301 NG321 71.89 104.74 ! CAN, by ac_aa CG331 OG301 CG331 95.00 109.70 ! diethylether, alex!from CG321 OG301 CCT2, DME viv CG331 OG301 CG3C51 65.00 107.00 ! THF2, THF-2'OMe c2'-om-cm, from Nucl. Acids, ed CG331 OG301 OG311 72.00 104.00 ! mhp, from ppox, yxu, RNA CG3C51 OG301 CG3C51 55.00 107.00 ! rbrb, yxu, RNA NG2R51 OG301 OG311 61.14 105.67 ! TOX, by ac_aa OG311 OG301 SG301 92.30 109.65 ! 2CO, by ac_aa CG2O2 OG302 CG301 40.00 109.60 30.00 2.2651 ! AMGT, Alpha Methyl Gamma Tert Butyl Glu Acid CDCA Amide, cacha CG2O2 OG302 CG311 40.00 109.60 30.00 2.2651 ! LIPID methyl acetate CG2O2 OG302 CG321 40.00 109.60 30.00 2.2651 ! LIPID methyl acetate CG2O2 OG302 CG331 40.00 109.60 30.00 2.2651 ! LIPID methyl acetate CG2O6 OG302 CG321 40.00 111.00 ! DECB, diehtyl carbamate, from DMCB, cacha & kevo & xxwy CG2O6 OG302 CG331 40.00 111.00 ! DMCB & DMCA, dimethyl carbamate & carbonate, cacha & kevo & xxwy CG2O2 OG303 PG1 49.20 126.80 1.77 2.3106 ! PHDP, by ac_aa CG2O2 OG303 PG2 14.23 135.67 10.48 3.0104 ! PHD, by ac_aa CG2R61 OG303 PG1 90.00 120.00 20.00 2.30 ! PROTNA phenol phosphate, 6/94, adm jr. CG2R61 OG303 SG3O1 33.00 108.00 ! from CG2R61 OG303 SG3O2, PENALTY= 5 TYS CG2R61 OG303 SG3O2 33.00 108.00 ! PMST, phenyl methanesulfonate, PSMT, phenyl sulfamate, xxwy CG301 OG303 PG1 20.00 120.00 35.00 2.3300 ! from CG321 OG303 PG1, PENALTY= 1.8 QPA CG311 OG303 PG0 20.00 120.00 35.00 2.3300 ! from CG321 OG303 PG0, PENALTY= 0.6 SGB SVY CG311 OG303 PG2 20.00 120.00 35.00 2.33 ! NA IP_2 CG311 OG303 SG3O1 15.00 109.00 27.00 1.9000 ! from CG321 OG303 SG3O1, penalty= 0.6 ALS CG321 OG303 PG0 20.00 120.00 35.00 2.33000 ! mono-thio S-P bond CG321 OG303 PG1 20.00 120.00 35.00 2.33 ! NA !Reorganization: PC and others CG321 OG303 PG2 20.00 120.00 35.00 2.33 ! NA !Reorganization: TH5P and others CG321 OG303 SG3O1 15.00 109.00 27.00 1.90 ! LIPID methylsulfate CG321 OG303 SG3O2 48.00 113.00 ! from CG331 OG303 SG3O2, PENALTY= 0.9 SEB CG331 OG303 PG0 20.00 120.00 35.0 2.33 ! LIPID phosphate !Reorganization:MP_0 CG331 OG303 PG1 20.00 120.00 35.0 2.33 ! LIPID phosphate !Reorganization:MP_1 CG331 OG303 PG2 20.00 120.00 35.0 2.33 ! LIPID phosphate !Reorganization:MP_2 CG331 OG303 SG3O1 15.00 109.00 27.00 1.90 ! LIPID methylsulfate CG331 OG303 SG3O2 48.00 113.00 ! MMST, methyl methanesulfonate, xxwy CG3C51 OG303 PG1 20.00 120.00 35.0 2.33 ! BPNP and others CG3C51 OG303 PG2 20.00 120.00 35.0 2.33 ! TH3P and others PG0 OG304 PG0 45.00 143.00 40.00 3.25000 ! mono-thio S-P bond PG1 OG304 PG1 45.00 143.00 40.0 3.25 ! PPI2, METP reorganization, kevo PG1 OG304 PG2 45.00 139.50 40.0 3.05 ! PPI1, METP reorganization, kevo CG2D1O OG311 HGP1 65.63 105.72 ! TPQP, by ac_aa CG2D2O OG311 HGP1 65.63 105.72 ! TPQP, by ac_aa CG2O2 OG311 HGP1 55.00 115.00 ! PROT adm jr. 5/02/91, acetic acid pure solvent CG2O6 OG311 HGP1 61.00 116.00 ! CO31, bicarbonate, xxwy CG2R51 OG311 HGP1 65.00 108.00 ! from CG2R61 OG311 HGP1, PENALTY= 8.5 B2H CR8D TRO CG2R61 OG311 HGP1 65.00 108.00 ! PROT JES 8/25/89 phenol CG2R62 OG311 HGP1 66.00 108.00 40 1.9280 ! 5HU, yxu, RNA CG301 OG311 HGP1 50.00 106.00 ! AMOL, alpha-methoxy-lactic acid, og CG311 OG311 HGP1 50.00 106.00 ! og 1/06 EtOH IR fit; was 57.5 106 CG321 OG311 HGP1 50.00 106.00 ! sng mod (qm and crystal data); was 57.5 106 CG331 OG311 HGP1 57.50 106.00 ! Team Sugar, HCP1M OC311M CC331M; unchanged CG3C50 OG311 HGP1 50.00 109.00 ! from CG3C51 OG311 HGP1, PENALTY= 0.8 PXU CG3C51 OG311 HGP1 50.00 109.00 ! par_Sugars, CC315x OC311 HCP1; was 57.5 106 NG2S0 OG311 HGP1 65.01 100.67 ! FHO, by ac_aa NG2S1 OG311 HGP1 64.99 98.89 ! HGA, by ac_aa NG3P0 OG311 HGP1 60.00 101.50 ! TMAOP, Hydroxy(trimethyl)Ammonium, xxwy OG301 OG311 HGP1 61.00 98.30 ! PBG, yxu, RNA PG0 OG311 HGP1 30.00 115.00 40.00 2.3500 ! NA MP_1, ADM Jr. !Reorganization:MP_0 PG1 OG311 HGP1 30.00 115.00 40.00 2.3500 ! NA MP_1, ADM Jr. !Reorganization:MP_1 PG2 OG311 HGP1 30.00 115.00 40.00 2.3500 ! from PG1 OG311 HGP1, penalty= 1 CSPP SG301 OG311 HGP1 34.52 105.26 39.99 2.1906 ! CSO, by ac_aa BG201 OG311 HGP1 82.00 110.00 ! BORO,BORB,BONE,BICB Boronic acid, sr CG3C31 OG3C31 CG3C31 50.35 97.00 ! 1EOX, 1-ethylene oxide, sc CG3RC1 OG3C31 CG3RC1 90.00 60.80 ! EQG, yxu, RNA CG2O4 OG3C51 CG3C41 89.00 95.00 ! 2OXT, ozyo, 04/19 CG2R51 OG3C51 CG2R53 85.00 104.00 ! A2FO, 3H-furan-2-one, ctsai CG2R51 OG3C51 CG3C52 125.00 104.40 ! 2DHF, 2,3-dihydrofuran, kevo CG2R51 OG3C51 NG3C51 117.37 102.36 ! 143, by ac_aa CG2R53 OG3C51 CG3C52 90.00 107.10 ! GBL, Gamma-butyrolactone, ctsai CG2RC0 OG3C51 CG3C52 76.00 108.05 !107.15 ZDOL, 1,3-benzodioxole, kevo CG3C41 OG3C51 CG3C41 55.00 89.12 ! OXTN, oxetane, gmu (CG3C52 OG3C51 CG3C52) CG3C51 OG3C51 CG3C51 95.00 111.00 ! THF 10/21/05, viv CG3C51 OG3C51 CG3C52 95.00 111.00 ! THF 10/21/05, viv CG3C51 OG3C51 CG3C53 110.00 108.00 ! NA CG3C51 OG3C51 NG3C51 95.12 107.05 ! 5CS, by ac_aa CG3C52 OG3C51 CG3C52 95.00 111.00 ! THF 10/21/05, viv CG3C52 OG3C51 CG3RC1 170.00 109.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol, xxwy CG3C52 OG3C51 BG201 95.00 111.00 ! BICB,BINB Boronic acid, sr CG311 OG3C61 CG321 95.00 109.70 ! pepr, from CG321 OG3C61 CG321, not optimized, yxu, RNA CG321 OG3C61 CG321 95.00 109.70 ! DIOX, dioxane CG2D1O OG3R60 CG2D1O 40.00 99.00 ! PY01, 4h-pyran, maintain 720 in ring CG2D1O OG3R60 CG321 20.00 99.00 ! PY02, 2h-pyran CG2D2O OG3R60 CG2D2O 40.00 99.00 ! PY01, 4h-pyran, maintain 720 in ring CG2D2O OG3R60 CG321 20.00 99.00 ! PY02, 2h-pyran CG2R61 OG3R60 CG2R61 40.00 115.00 ! FEOZ, phenoxazine, erh CG2R62 OG3R60 CG2R63 102.00 126.50 ! RIN, coumarin, isg CG331 PG0 OG2P1 64.36 121.00 ! SGB SVX, by ac_aa CG331 PG0 OG303 52.85 107.34 ! SVX SGB, by ac_aa NG2S3 PG0 OG2P1 119.54 120.64 ! SUN, by ac_aa NG2S3 PG0 OG303 60.02 96.04 ! SUN, by ac_aa OG2P1 PG0 OG303 98.90 111.60 ! LIPID phosphate !Reorganization:MP_0 RE-OPTIMIZE! OG2P1 PG0 OG304 98.90 111.60 ! mono-thio S-P bond OG2P1 PG0 OG311 98.90 108.23 ! NA MP_1, ADM Jr. !Reorganization:MP_0 RE-OPTIMIZE! OG2P1 PG0 SG2P1 75.00 131.03 ! mono-thio S-P bond OG303 PG0 OG303 48.10 108.00 ! GTP neutral OG303 PG0 OG304 48.10 108.00 ! mono-thio S-P bond OG303 PG0 OG311 48.10 108.00 ! NA MP_1, ADM Jr. !Reorganization:MP_0 RE-OPTIMIZE! OG303 PG0 SG2P1 98.90 111.60 ! mono-thio S-P bond OG303 PG0 SG2P2 98.90 111.60 ! di-thio S-P bond OG304 PG0 OG304 48.10 108.00 ! mono-thio S-P bond OG304 PG0 OG311 48.10 108.00 ! mono-thio S-P bond OG304 PG0 SG2P1 96.80 112.84 ! mono-thio S-P bond OG304 PG0 SG2P2 96.80 112.84 ! di-thio S-P bond OG311 PG0 OG311 98.90 104.00 ! NA MP_0, ADM Jr. OG311 PG0 SG2P1 75.00 131.03 ! mono-thio S-P bond OG311 PG0 SG2P2 75.00 131.03 ! di-thio S-P bond SG2P2 PG0 SG2P2 92.40 128.47 ! di-thio S-P bond CG312 PG1 OG2P1 98.90 94.00 ! BDFP, Difuorobenzylphosphonate \ re-optimize? CG312 PG1 OG311 90.10 90.00 ! BDFP, BDFD, Difuorobenzylphosphonate CG321 PG1 OG2P1 98.90 103.00 ! BDFP, Benzylphosphonate \ re-optimize? CG321 PG1 OG311 90.10 94.00 ! BDFP, BDFD, Benzylphosphonate CG331 PG1 OG2P1 98.90 103.00 ! from CG321 PG1 OG2P1, PENALTY= 0.9 SBG CG331 PG1 OG303 88.71 94.70 ! SBG, by ac_aa NG2S3 PG1 OG2P1 140.00 110.60 ! NABAKB phosphoramidates NG2S3 PG1 OG303 60.00 103.20 ! NABAKB phosphoramidates OG2P1 PG1 OG2P1 104.00 120.00 ! MP_1 reorganization, kevo OG2P1 PG1 OG303 98.90 107.50 ! MP_1 reorganization, kevo OG2P1 PG1 OG304 88.90 111.60 ! NA nad/ppi, jjp1/adm jr. 7/95 !Reorganization:PPI1, PPI2 OG2P1 PG1 OG311 98.90 111.00 ! MP_1 reorganization, kevo OG303 PG1 OG303 80.00 104.30 ! NA DMP, ADM Jr. !Reorganization: PC and others OG303 PG1 OG304 48.10 105.00 ! PPI1, PPI2, METP reorganization, kevo OG303 PG1 OG311 48.10 108.00 ! MP_1 reorganization, kevo OG304 PG1 OG304 48.10 107.50 ! METP reorganization, kevo OG304 PG1 OG311 48.10 111.00 ! PPI2 reorganization, kevo CG312 PG2 OG2P1 98.90 94.00 ! BDFD, Difuorobenzylphosphonate / re-optimize? CG321 PG2 OG2P1 98.90 103.00 ! BDFD, Benzylphosphonate / re-optimize? NG2R51 PG2 OG2P1 95.59 100.09 ! NEP, by ac_aa OG2P1 PG2 OG2P1 104.00 121.00 ! MP_2 reorganization, kevo OG2P1 PG2 OG303 88.90 111.00 ! MP_2 reorganization, kevo OG2P1 PG2 OG304 88.90 111.60 ! NA nad/ppi, jjp1/adm jr. 7/95 !Reorganization:PPI1, PPI2 OG2P1 PG2 SG2P1 75.00 131.03 ! mono-thio S-P bond OG2S1 PG2 OG2S1 104.00 121.00 ! mono-thio S-P bond OG2S1 PG2 OG303 88.90 111.00 ! mono-thio S-P bond OG2S1 PG2 OG304 88.90 111.60 ! mono-thio S-P bond OG2S1 PG2 OG311 88.90 111.00 ! from OG2S1 PG2 OG303, penalty= 6.5 CSPP OG2S1 PG2 SG2P1 75.00 131.03 ! mono-thio S-P bond OG2S1 PG2 SG2P2 75.00 131.03 ! di-thio S-P bond OG303 PG2 SG2P1 88.90 111.00 ! mono-thio S-P bond OG303 PG2 SG2P2 88.90 111.00 ! di-thio S-P bond OG304 PG2 SG2P1 96.80 112.84 ! mono-thio S-P bond OG304 PG2 SG2P2 96.80 112.84 ! di-thio S-P bond OG311 PG2 SG2P1 88.90 111.00 ! from OG303 PG2 SG2P1, penalty= 6.5 CSPP SG2P2 PG2 SG2P2 92.40 128.47 ! di-thio S-P bond CG321 SG2P1 PG2 39.86 91.85 ! CSPP, by ac_aa CG2R51 SG2R50 CG2R51 105.00 95.00 ! THIP, thiophene CG2R51 SG2R50 CG2R53 110.00 97.00 ! THAZ, thiazole @@@@@ Kenno: 95 --> 97 @@@@@ CG2R51 SG2R50 CG2RC0 70.00 99.50 ! ZTHP, benzothiophene, kevo CG2R51 SG2R50 NG2R50 150.00 103.00 ! ISOT, isothiazole CG2R53 SG2R50 CG2RC0 110.00 97.00 ! ZTHZ, benzothiazole, kevo CG321 SG301 OG301 51.51 101.70 ! 2CO, by ac_aa CG321 SG301 OG311 69.62 99.37 ! CSO, by ac_aa CG321 SG301 OG312 53.44 104.89 ! CSX, by ac_aa CG321 SG301 SG301 72.50 103.30 ! PROT expt. dimethyldisulfide, 3/26/92 (FL) CG321 SG301 SG311 72.50 103.30 ! from CG321 SG301 SG301, penalty= 2 CSS CG321 SG301 SG3O1 59.16 94.97 ! CSU, by ac_aa CG331 SG301 SG301 72.50 103.30 ! PROT expt. dimethyldisulfide, 3/26/92 (FL) CG1N1 SG311 CG321 62.50 99.48 ! XCN, by ac_aa CG251O SG311 CG2R53 75.00 92.00 ! MRDN, methylidene rhodanine, kevo & xxwy CG252O SG311 CG2R53 75.00 92.00 ! MRDN, methylidene rhodanine, kevo & xxwy CG2D1O SG311 CG331 65.86 98.05 ! FZN, by ac_aa CG2D1O SG311 CG3C51 65.86 98.05 ! from CG2D1O SG311 CG331, FZN CG2D2O SG311 CG331 65.86 98.05 ! FZN, by ac_aa CG2D2O SG311 CG3C51 65.86 98.05 ! from CG2D1O SG311 CG331, FZN CG2N2 SG311 CG321 59.00 94.70 ! DH3T, transferred from MT2A , fylin CG2N2 SG311 CG331 59.00 94.70 ! MT2A, fylin CG2O2 SG311 CG321 60.00 96.00 ! CYG JJJ MCS, asbb, PC, 2020 CG2O2 SG311 CG331 60.00 96.00 ! from CG2O6 SG311 CG331, penalty= 4.5 CYG CG2O6 SG311 CG321 60.00 96.00 ! from CG2O6 SG311 CG331, PENALTY= 0.9 QCS CG2O6 SG311 CG331 60.00 96.00 ! DMTT, dimethyl trithiocarbonate, kevo CG2R61 SG311 CG2R61 50.00 109.00 ! FETZ, phenothiazine, erh CG2R64 SG311 CG321 46.00 97.00 ! pesu, yxu, RNA CG2R64 SG311 CG331 66.00 91.00 ! 2SMPYR, 2-(methylthio)-pyrimidine; from CG2O6 SG311 CG331; isg (may need to be re-evaluated because yxu got "a QM value of 100.8" for RESI 2MSA) CG301 SG311 CG321 34.00 95.00 ! from CG321 SG311 CG321, PENALTY= 1.8 QPA CG301 SG311 HGP3 38.80 95.00 ! from CG321 SG311 HGP3, PENALTY= 1.8 LE1 CG311 SG311 CG321 34.00 95.00 ! from CG321 SG311 CG321, penalty= 0.6 CGV CML HTI CG311 SG311 CG331 34.00 95.00 ! from CG321 SG311 CG331, penalty= 0.6 0TD HTI CG311 SG311 HGP3 38.80 95.00 ! from CG321 SG311 HGP3, PENALTY= 0.6 LA2 CG312 SG311 CG321 47.58 95.20 ! 2FM, by ac_aa CG314 SG311 CG321 36.05 92.08 ! from CG331 SG311 CG314, AGT CG314 SG311 CG331 36.05 92.08 ! AGT, by ac_aa CG321 SG311 CG321 34.00 95.00 ! PROTNA sahc CG321 SG311 CG331 34.00 95.00 ! PROT expt. MeEtS, 3/26/92 (FL) CG321 SG311 CG3C51 34.00 95.00 ! from CG321 SG311 CG321, PENALTY= 10 143 5CS 6V1 CG321 SG311 NG2D1 65.91 92.33 ! SNC, by ac_aa CG321 SG311 HGP3 38.80 95.00 ! PROT methanethiol pure solvent, adm jr., 6/22/92 CG331 SG311 HGP3 43.00 95.00 ! PROT methanethiol pure solvent, adm jr., 6/22/92 CG3C52 SG311 CG3C52 45.20 96.20 ! PRS, by ac_aa SG301 SG311 HGP3 60.74 99.09 ! CSS, by ac_aa CG2R61 SG3O1 OG2P1 85.0 98.0 ! benzene sulfonic acid anion, og CG321 SG3O1 OG2P1 80.00 99.00 ! ESNA, ethyl sulfonate, xhe CG331 SG3O1 OG2P1 85.00 100.00 ! MSNA, methyl sulfonate, xhe NG2S3 SG3O1 OG2P1 33.20 94.20 ! NMSM, N-methyl-sulfamate, my OG2P1 SG3O1 OG2P1 130.00 109.47 35.0 2.45 ! LIPID methylsulfate OG2P1 SG3O1 OG303 85.00 98.00 ! LIPID methylsulfate OG2P1 SG3O1 SG301 75.97 97.86 ! CSU, by ac_aa CG2R51 SG3O2 NG301 50.00 97.00 ! TSPD model for D3R, xxwy CG2R51 SG3O2 OG2P1 70.00 106.50 ! TSPD model for D3R, xxwy CG2R61 SG3O2 NG301 50.00 97.00 ! D3R set1 scaffold 2, xxwy CG2R61 SG3O2 NG311 70.00 97.00 ! MBSM, N-methylbenzenesulfonamide; PBSM, N-phenylbenzenesulfonamide; xxwy CG2R61 SG3O2 NG321 60.00 98.00 ! BSAM, benzenesulfonamide, xxwy CG2R61 SG3O2 OG2P1 60.00 101.00 ! BSAM, benzenesulfonamide, xxwy CG321 SG3O2 CG331 80.00 102.00 ! MESN, methyl ethyl sulfone, xhe CG321 SG3O2 NG311 62.00 101.00 ! EESM, N-ethylethanesulfonamide, xxwy CG321 SG3O2 OG2P1 75.00 107.50 ! EESM, N-ethylethanesulfonamide; MESN, methyl ethyl sulfone; xxwy & xhe CG321 SG3O2 OG303 93.00 96.00 ! from CG331 SG3O2 OG303, PENALTY= 0.9 SEB CG331 SG3O2 CG331 80.00 102.00 ! DMSN, dimethyl sulfone, xhe CG331 SG3O2 NG311 73.00 103.00 ! MMSM, N-methylmethanesulfonamide; PMSM, N-phenylmethanesulfonamide; xxwy CG331 SG3O2 NG321 83.00 101.00 ! MSAM, methanesulfonamide, xxwy CG331 SG3O2 OG2P1 79.00 108.50 ! DMSN, dimethyl sulfone; MSAM, methanesulfonamide and other sulfonamides; xxwy & xhe CG331 SG3O2 OG303 93.00 96.00 ! MMST, methyl methanesulfonate, xxwy NG301 SG3O2 OG2P1 70.00 108.50 ! TSPD model for D3R, xxwy NG311 SG3O2 NG311 83.10 102.30 ! MESI, N-methyl,N'-ethylsulfamide, rting NG311 SG3O2 OG2P1 75.00 110.50 ! MMSM, N-methylmethanesulfonamide and other sulfonamides, xxwy NG321 SG3O2 OG2P1 80.00 111.00 ! MSAM, methanesulfonamide; BSAM, benzenesulfonamide; xxwy NG321 SG3O2 OG303 100.00 102.00 ! MSMT, methyl sulfamate, & PSMT, xxwy OG2P1 SG3O2 OG2P1 85.00 121.00 ! DMSN, dimethyl sulfone; MSAM, methanesulfonamide and other sulfonamides; xxwy & xhe OG2P1 SG3O2 OG303 90.00 109.00 ! MMST, methyl methanesulfonate, xxwy CG321 SG3O3 CG331 85.00 95.00 ! MESO, methylethylsulfoxide, mnoon CG321 SG3O3 OG2P1 65.00 106.50 ! MESO, methylethylsulfoxide, mnoon CG331 SG3O3 CG331 34.00 95.00 ! DMSO, dimethylsulfoxide (ML Strader, et al.JPC2002_A106_1074), sz CG331 SG3O3 OG2P1 79.00 106.75 ! DMSO, dimethylsulfoxide (ML Strader, et al.JPC2002_A106_1074), sz CG2R61 BG201 OG2D2 80.00 133.00 ! BONB,BNNB Boronic acid, sr CG2R61 BG201 OG311 40.00 123.00 ! BORB,BONB Boronic acid, sr CG2RC0 BG201 OG2D2 80.00 126.00 ! BINB, Boronic acid, sr CG2RC0 BG201 OG311 60.00 120.90 ! BICB, Boronic acid, sr CG2RC0 BG201 OG3C51 60.00 108.90 ! BICB,BINB Boronic acid, sr CG321 BG201 OG2D2 80.00 133.00 ! BONE, Boronic acid, sr CG321 BG201 OG311 40.00 125.00 ! BORE,BONE,BNNE Boronic acid, sr CG331 BG201 OG2D2 80.00 133.00 ! BORN, Boronic acid, sr CG331 BG201 OG311 40.00 125.00 ! BORO, Boronic acid, sr OG2D2 BG201 OG2D2 150.00 148.00 ! BONN,BNNB Boronic acid, sr OG2D2 BG201 OG311 110.00 135.00 ! BORN, Boronic acid, sr OG2D2 BG201 OG3C51 110.00 126.90 ! BINB, Boronic acid, sr OG311 BG201 OG311 150.00 120.00 ! BORO,BORB Boronic acid, sr OG311 BG201 OG3C51 110.00 122.50 ! BICB, Boronic acid, sr FGP1 ALG1 FGP1 23.00 109.47 15.0 2.81855 ! aluminum tetrafluoride, ALF4, tetrahedral DIHEDRALS NG1T1 CG1N1 CG2R61 CG2R61 0.0100 2 0.00 ! CNP2, by ac_aa NG1T1 CG1N1 SG311 CG321 0.0060 1 0.00 ! XCN, by ac_aa CG2R53 CG251O CG25C1 CG2R53 6.4000 2 180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy CG2R53 CG251O CG25C1 CG2RC0 6.4000 2 180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy NG2R53 CG251O CG25C1 CG2R53 3.4000 2 180.00 ! OIHY, 5-(oxindol-3-ylidene)hydantoin, complete ring system, xxwy NG2R53 CG251O CG25C1 CG2RC0 3.4000 2 180.00 ! OIHY, 5-(oxindol-3-ylidene)hydantoin, complete ring system, xxwy SG311 CG251O CG25C1 CG2R53 6.4000 2 180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy SG311 CG251O CG25C1 CG2RC0 6.4000 2 180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy CG2R53 CG251O CG2DC1 CG2R51 4.0217 2 180.00 ! from CG331 CG2DC1 CG251O CG2R53, SWG CG2R53 CG251O CG2DC1 CG2R61 4.0217 2 180.00 ! from CG331 CG2DC1 CG251O CG2R53, XYG CG2R53 CG251O CG2DC1 CG331 4.0217 2 180.00 ! NRQ, by ac_aa CG2R53 CG251O CG2DC1 HGA4 3.9046 2 180.00 ! NRQ, by ac_aa NG2R50 CG251O CG2DC1 CG2R51 4.5078 2 180.00 ! from CG331 CG2DC1 CG251O NG2R50, SWG NG2R50 CG251O CG2DC1 CG2R61 4.6584 2 180.00 ! from CG331 CG2DC1 CG251O NG2R50, XYG NG2R50 CG251O CG2DC1 CG331 4.6584 2 180.00 ! NRQ, by ac_aa NG2R50 CG251O CG2DC1 HGA4 5.3882 2 180.00 ! NRQ, by ac_aa CG2R53 CG251O CG2DC3 HGA5 3.9000 2 180.00 ! MRDN, methylidene rhodanine, kevo & xxwy NG2R50 CG251O CG2DC3 HGA5 6.3509 2 180.00 ! MDO, by ac_aa NG2R53 CG251O CG2DC3 HGA5 4.6000 2 180.00 ! MHYO, 5-methylenehydantoin, xxwy SG311 CG251O CG2DC3 HGA5 5.3000 2 180.00 ! MRDN, methylidene rhodanine, kevo & xxwy CG25C1 CG251O CG2R53 NG2R53 5.00 2 180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy CG25C1 CG251O CG2R53 OG2D1 4.00 2 180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy CG2DC1 CG251O CG2R53 NG2R51 0.1000 2 180.00 ! from CG2DC3 CG25C1 CG2R53 NG2R51, PENALTY= 8.5 CRQ SWG CRF CRO PIA GYS DYG NRQ CG2DC1 CG251O CG2R53 OG2D1 0.8000 2 180.00 ! from CG2DC3 CG251O CG2R53 OG2D1, PENALTY= 3.5 CRQ SWG CRF CRO PIA GYS DYG NRQ CG2DC3 CG251O CG2R53 NG2R51 0.1000 2 180.00 ! from CG2DC3 CG25C1 CG2R53 NG2R51, penalty= 5 MDO CG2DC3 CG251O CG2R53 NG2R53 0.2000 2 180.00 ! MRDN, methylidene rhodanine, kevo & xxwy CG2DC3 CG251O CG2R53 OG2D1 0.8000 2 180.00 ! MRDN, methylidene rhodanine, kevo & xxwy NG2R50 CG251O CG2R53 NG2R51 0.0050 2 180.00 ! MDO, by ac_aa NG2R50 CG251O CG2R53 OG2D1 0.0011 2 180.00 ! NRQ, by ac_aa NG2R53 CG251O CG2R53 NG2R53 0.2000 2 180.00 ! MHYO, 5-methylenehydantoin, xxwy NG2R53 CG251O CG2R53 OG2D1 4.5000 2 180.00 ! MHYO, 5-methylenehydantoin, xxwy SG311 CG251O CG2R53 NG2R53 1.2000 2 180.00 ! MRDN, methylidene rhodanine, kevo & xxwy SG311 CG251O CG2R53 OG2D1 0.8000 2 180.00 ! MRDN, methylidene rhodanine, kevo & xxwy CG2DC1 CG251O NG2R50 CG2R53 1.7800 2 180.00 ! NRQ, by ac_aa CG2DC3 CG251O NG2R50 CG2R53 1.5083 2 180.00 ! MDO, by ac_aa CG2R53 CG251O NG2R50 CG2R53 0.0764 2 180.00 ! MDO, by ac_aa CG25C1 CG251O NG2R53 CG2R53 4.00 2 180.00 ! OIHY, 5-(oxindol-3-ylidene)hydantoin, complete ring system, xxwy CG25C1 CG251O NG2R53 HGP1 0.4000 2 180.00 ! OIHY, 5-(oxindol-3-ylidene)hydantoin, complete ring system, xxwy CG2DC3 CG251O NG2R53 CG2R53 1.00 2 180.00 ! MHYO, 5-methylenehydantoin, xxwy CG2DC3 CG251O NG2R53 HGP1 0.4000 2 180.00 ! MHYO, 5-methylenehydantoin, xxwy CG2R53 CG251O NG2R53 CG2R53 0.5000 2 180.00 ! MHYO, 5-methylenehydantoin, xxwy CG2R53 CG251O NG2R53 HGP1 0.4000 2 180.00 ! MHYO, 5-methylenehydantoin, xxwy CG25C1 CG251O SG311 CG2R53 4.00 3 0.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy CG2DC3 CG251O SG311 CG2R53 0.2000 3 0.00 ! MRDN, methylidene rhodanine, kevo & xxwy CG2R53 CG251O SG311 CG2R53 1.2000 3 180.00 ! MRDN, methylidene rhodanine, kevo & xxwy CG2R53 CG252O CG25C2 CG2R53 6.4000 2 180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy CG2R53 CG252O CG25C2 CG2RC0 6.4000 2 180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy NG2R53 CG252O CG25C2 CG2R53 3.4000 2 180.00 ! OIHY, 5-(oxindol-3-ylidene)hydantoin, complete ring system, xxwy NG2R53 CG252O CG25C2 CG2RC0 3.4000 2 180.00 ! OIHY, 5-(oxindol-3-ylidene)hydantoin, complete ring system, xxwy SG311 CG252O CG25C2 CG2R53 6.4000 2 180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy SG311 CG252O CG25C2 CG2RC0 6.4000 2 180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy CG2R53 CG252O CG2DC2 CG2R51 4.0217 2 180.00 ! from CG331 CG2DC1 CG251O CG2R53, SWG CG2R53 CG252O CG2DC2 CG2R61 4.0217 2 180.00 ! from CG331 CG2DC1 CG251O CG2R53, XYG CG2R53 CG252O CG2DC2 CG331 4.0217 2 180.00 ! NRQ, by ac_aa CG2R53 CG252O CG2DC2 HGA4 3.9046 2 180.00 ! NRQ, by ac_aa NG2R50 CG252O CG2DC2 CG2R51 4.5078 2 180.00 ! from CG331 CG2DC1 CG251O NG2R50, SWG NG2R50 CG252O CG2DC2 CG2R61 4.6584 2 180.00 ! from CG331 CG2DC1 CG251O NG2R50, XYG NG2R50 CG252O CG2DC2 CG331 4.6584 2 180.00 ! NRQ, by ac_aa NG2R50 CG252O CG2DC2 HGA4 5.3882 2 180.00 ! NRQ, by ac_aa CG2R53 CG252O CG2DC3 HGA5 3.9000 2 180.00 ! MRDN, methylidene rhodanine, kevo & xxwy NG2R50 CG252O CG2DC3 HGA5 6.3509 2 180.00 ! MDO, by ac_aa NG2R53 CG252O CG2DC3 HGA5 4.6000 2 180.00 ! MHYO, 5-methylenehydantoin, xxwy SG311 CG252O CG2DC3 HGA5 5.3000 2 180.00 ! MRDN, methylidene rhodanine, kevo & xxwy CG25C2 CG252O CG2R53 NG2R53 5.00 2 180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy CG25C2 CG252O CG2R53 OG2D1 4.00 2 180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy CG2DC2 CG252O CG2R53 NG2R51 0.1000 2 180.00 ! from CG2DC3 CG25C1 CG2R53 NG2R51, PENALTY= 8.5 CRQ SWG CRF CRO PIA GYS DYG NRQ CG2DC2 CG252O CG2R53 OG2D1 0.8000 2 180.00 ! from CG2DC3 CG251O CG2R53 OG2D1, PENALTY= 3.5 CRQ SWG CRF CRO PIA GYS DYG NRQ CG2DC3 CG252O CG2R53 NG2R51 0.1000 2 180.00 ! from CG2DC3 CG25C1 CG2R53 NG2R51, penalty= 5 MDO CG2DC3 CG252O CG2R53 NG2R53 0.2000 2 180.00 ! MRDN, methylidene rhodanine, kevo & xxwy CG2DC3 CG252O CG2R53 OG2D1 0.8000 2 180.00 ! MRDN, methylidene rhodanine, kevo & xxwy NG2R50 CG252O CG2R53 NG2R51 0.0050 2 180.00 ! MDO, by ac_aa NG2R50 CG252O CG2R53 OG2D1 0.0011 2 180.00 ! NRQ, by ac_aa NG2R53 CG252O CG2R53 NG2R53 0.2000 2 180.00 ! MHYO, 5-methylenehydantoin, xxwy NG2R53 CG252O CG2R53 OG2D1 4.5000 2 180.00 ! MHYO, 5-methylenehydantoin, xxwy SG311 CG252O CG2R53 NG2R53 1.2000 2 180.00 ! MRDN, methylidene rhodanine, kevo & xxwy SG311 CG252O CG2R53 OG2D1 0.8000 2 180.00 ! MRDN, methylidene rhodanine, kevo & xxwy CG2DC2 CG252O NG2R50 CG2R53 1.7800 2 180.00 ! NRQ, by ac_aa CG2DC3 CG252O NG2R50 CG2R53 1.5083 2 180.00 ! MDO, by ac_aa CG2R53 CG252O NG2R50 CG2R53 0.0764 2 180.00 ! MDO, by ac_aa CG25C2 CG252O NG2R53 CG2R53 4.00 2 180.00 ! OIHY, 5-(oxindol-3-ylidene)hydantoin, complete ring system, xxwy CG25C2 CG252O NG2R53 HGP1 0.4000 2 180.00 ! OIHY, 5-(oxindol-3-ylidene)hydantoin, complete ring system, xxwy CG2DC3 CG252O NG2R53 CG2R53 1.00 2 180.00 ! MHYO, 5-methylenehydantoin, xxwy CG2DC3 CG252O NG2R53 HGP1 0.4000 2 180.00 ! MHYO, 5-methylenehydantoin, xxwy CG2R53 CG252O NG2R53 CG2R53 0.5000 2 180.00 ! MHYO, 5-methylenehydantoin, xxwy CG2R53 CG252O NG2R53 HGP1 0.4000 2 180.00 ! MHYO, 5-methylenehydantoin, xxwy CG25C2 CG252O SG311 CG2R53 4.00 3 0.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy CG2DC3 CG252O SG311 CG2R53 0.2000 3 0.00 ! MRDN, methylidene rhodanine, kevo & xxwy CG2R53 CG252O SG311 CG2R53 1.2000 3 180.00 ! MRDN, methylidene rhodanine, kevo & xxwy CG2R53 CG25C1 CG2DC3 HGA5 4.4000 2 180.00 ! MEOI, methyleneoxindole, kevo & xxwy CG2RC0 CG25C1 CG2DC3 HGA5 4.4000 2 180.00 ! MEOI, methyleneoxindole, kevo & xxwy CG251O CG25C1 CG2R53 NG2R51 3.00 2 180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy CG251O CG25C1 CG2R53 OG2D1 4.00 2 180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy CG2DC3 CG25C1 CG2R53 NG2R51 0.1000 2 180.00 ! MEOI, methyleneoxindole, kevo & xxwy CG2DC3 CG25C1 CG2R53 OG2D1 1.00 2 180.00 ! MEOI, methyleneoxindole, kevo & xxwy CG2RC0 CG25C1 CG2R53 NG2R51 1.2000 2 180.00 ! MEOI, methyleneoxindole, kevo & xxwy CG2RC0 CG25C1 CG2R53 OG2D1 1.2000 2 180.00 ! MEOI, methyleneoxindole, kevo & xxwy CG251O CG25C1 CG2RC0 CG2R61 4.00 2 180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy CG251O CG25C1 CG2RC0 CG2RC0 4.00 2 180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy CG2DC3 CG25C1 CG2RC0 CG2R61 0.1000 2 180.00 ! MEOI, methyleneoxindole, kevo & xxwy CG2DC3 CG25C1 CG2RC0 CG2RC0 0.1000 2 180.00 ! MEOI, methyleneoxindole, kevo & xxwy CG2R53 CG25C1 CG2RC0 CG2R61 3.00 2 180.00 ! MEOI, methyleneoxindole, kevo & xxwy CG2R53 CG25C1 CG2RC0 CG2RC0 3.5000 2 180.00 ! MEOI, methyleneoxindole, kevo & xxwy CG2R53 CG25C2 CG2DC3 HGA5 4.4000 2 180.00 ! MEOI, methyleneoxindole, kevo & xxwy CG2RC0 CG25C2 CG2DC3 HGA5 4.4000 2 180.00 ! MEOI, methyleneoxindole, kevo & xxwy CG252O CG25C2 CG2R53 NG2R51 3.00 2 180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy CG252O CG25C2 CG2R53 OG2D1 4.00 2 180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy CG2DC3 CG25C2 CG2R53 NG2R51 0.1000 2 180.00 ! MEOI, methyleneoxindole, kevo & xxwy CG2DC3 CG25C2 CG2R53 OG2D1 1.00 2 180.00 ! MEOI, methyleneoxindole, kevo & xxwy CG2RC0 CG25C2 CG2R53 NG2R51 1.2000 2 180.00 ! MEOI, methyleneoxindole, kevo & xxwy CG2RC0 CG25C2 CG2R53 OG2D1 1.2000 2 180.00 ! MEOI, methyleneoxindole, kevo & xxwy CG252O CG25C2 CG2RC0 CG2R61 4.00 2 180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy CG252O CG25C2 CG2RC0 CG2RC0 4.00 2 180.00 ! OIRD, oxindol-3-ylidene rhodanine, kevo & xxwy CG2DC3 CG25C2 CG2RC0 CG2R61 0.1000 2 180.00 ! MEOI, methyleneoxindole, kevo & xxwy CG2DC3 CG25C2 CG2RC0 CG2RC0 0.1000 2 180.00 ! MEOI, methyleneoxindole, kevo & xxwy CG2R53 CG25C2 CG2RC0 CG2R61 3.00 2 180.00 ! MEOI, methyleneoxindole, kevo & xxwy CG2R53 CG25C2 CG2RC0 CG2RC0 3.5000 2 180.00 ! MEOI, methyleneoxindole, kevo & xxwy CG301 CG2D1 CG2D1 CG321 0.4500 1 180.00 ! CHL1, cholesterol CG301 CG2D1 CG2D1 CG321 8.5000 2 180.00 ! CHL1, cholesterol CG301 CG2D1 CG2D1 CG331 10.00 2 180.00 ! RETINOL TMCH CG301 CG2D1 CG2D1 HGA4 1.00 2 180.00 ! LIPID 2-butene, adm jr., 8/98 update CG311 CG2D1 CG2D1 CG314 0.0939 1 180.00 ! ACZ, by ac_aa CG311 CG2D1 CG2D1 CG314 4.4071 2 180.00 ! ACZ, by ac_aa CG311 CG2D1 CG2D1 HGA4 1.0000 2 180.00 ! from CG321 CG2D1 CG2D1 HGA4, PENALTY= 0.6 ACZ CG314 CG2D1 CG2D1 HGA4 6.5211 2 180.00 ! ACZ, by ac_aa CG321 CG2D1 CG2D1 CG321 0.4500 1 180.00 ! LIPID 2-butene, adm jr., 4/04 CG321 CG2D1 CG2D1 CG321 8.5000 2 180.00 ! LIPID CG321 CG2D1 CG2D1 CG331 0.4500 1 180.00 ! LIPID 2-butene, adm jr., 4/04 CG321 CG2D1 CG2D1 CG331 8.5000 2 180.00 ! LIPID CG321 CG2D1 CG2D1 HGA4 1.00 2 180.00 ! LIPID 2-butene, adm jr., 8/98 update CG324 CG2D1 CG2D1 CG331 0.4500 1 180.00 ! IAU, yxu, RNA CG324 CG2D1 CG2D1 CG331 7.00 2 180.00 ! IAU, yxu, RNA CG331 CG2D1 CG2D1 CG331 0.4500 1 180.00 ! LIPID 2-butene, adm jr., 4/04 CG331 CG2D1 CG2D1 CG331 8.5000 2 180.00 ! LIPID CG331 CG2D1 CG2D1 HGA4 1.00 2 180.00 ! LIPID 2-butene, adm jr., 8/98 update HGA4 CG2D1 CG2D1 HGA4 1.00 2 180.00 ! LIPID 2-butene, adm jr., 8/98 update CG321 CG2D1 CG2D1O NG301 3.00 2 180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize CG321 CG2D1 CG2D1O NG311 3.00 2 180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize CG321 CG2D1 CG2D1O OG3R60 3.00 2 180.00 ! PY01, 4h-pyran CG321 CG2D1 CG2D1O HGA4 6.00 2 180.00 ! PY01, 4h-pyran HGA4 CG2D1 CG2D1O NG301 1.00 2 180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize HGA4 CG2D1 CG2D1O NG311 1.00 2 180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize HGA4 CG2D1 CG2D1O OG3R60 8.00 2 180.00 ! PY01, 4h-pyran HGA4 CG2D1 CG2D1O HGA4 1.00 2 180.00 ! PY01, 4h-pyran CG1T1 CG2D1 CG2D2 HGA5 5.2000 2 180.00 ! BEYN CG321 CG2D1 CG2D2 HGA5 5.2000 2 180.00 ! LIPID propene, yin,adm jr., 12/95 CG331 CG2D1 CG2D2 HGA5 5.2000 2 180.00 ! LIPID propene, yin,adm jr., 12/95 HGA4 CG2D1 CG2D2 HGA5 5.2000 2 180.00 ! LIPID propene, yin,adm jr., 12/95 CG321 CG2D1 CG2D2O NG301 3.00 2 180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize CG321 CG2D1 CG2D2O NG311 3.00 2 180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize CG321 CG2D1 CG2D2O OG3R60 3.00 2 180.00 ! PY01, 4h-pyran CG321 CG2D1 CG2D2O HGA4 6.00 2 180.00 ! PY01, 4h-pyran HGA4 CG2D1 CG2D2O NG301 1.00 2 180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize HGA4 CG2D1 CG2D2O NG311 1.00 2 180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize HGA4 CG2D1 CG2D2O OG3R60 8.00 2 180.00 ! PY01, 4h-pyran HGA4 CG2D1 CG2D2O HGA4 1.00 2 180.00 ! PY01, 4h-pyran CG2D1 CG2D1 CG301 CG311 0.5000 1 180.00 ! CHOLEST cholesterol CG2D1 CG2D1 CG301 CG311 1.3000 3 180.00 ! CHOLEST cholesterol CG2D1 CG2D1 CG301 CG321 0.5000 1 180.00 ! CHOLEST cholesterol CG2D1 CG2D1 CG301 CG321 1.3000 3 180.00 ! CHOLEST cholesterol CG2D1 CG2D1 CG301 CG331 0.5000 1 180.00 ! CHOLEST cholesterol CG2D1 CG2D1 CG301 CG331 1.3000 3 180.00 ! CHOLEST cholesterol CG321 CG2D1 CG301 CG311 0.00 3 180.00 ! CHOLEST cholesterol CG321 CG2D1 CG301 CG321 0.3000 3 180.00 ! CHOLEST cholesterol CG321 CG2D1 CG301 CG331 0.00 3 180.00 ! CHOLEST cholesterol CG331 CG2D1 CG301 CG321 0.4000 3 0.00 ! RETINOL TMCH CG331 CG2D1 CG301 CG331 0.4000 3 0.00 ! RETINOL TMCH CG2D1 CG2D1 CG311 CG2D1 1.0000 1 180.00 ! from CG2D1 CG2D1 CG321 CG2D1, PENALTY= 4 ACZ CG2D1 CG2D1 CG311 CG2D1 0.1000 2 0.00 ! from CG2D1 CG2D1 CG321 CG2D1, PENALTY= 4 ACZ CG2D1 CG2D1 CG311 CG2D1 0.3000 3 180.00 ! from CG2D1 CG2D1 CG321 CG2D1, PENALTY= 4 ACZ CG2D1 CG2D1 CG311 CG321 0.6000 1 180.00 ! from CG2D1 CG2D1 CG321 CG321, PENALTY= 4 ACZ CG2D1 CG2D1 CG311 HGA1 0.3000 3 180.00 ! from CG2D1 CG2D1 CG321 HGA2, PENALTY= 4 ACZ HGA4 CG2D1 CG311 CG2D1 0.0000 3 0.00 ! from HGA4 CG2D1 CG321 CG2D1, PENALTY= 4 ACZ HGA4 CG2D1 CG311 CG321 0.1200 3 0.00 ! from HGA4 CG2D1 CG321 CG321, PENALTY= 4 ACZ HGA4 CG2D1 CG311 HGA1 0.0000 3 0.00 ! from HGA4 CG2D1 CG321 HGA2, PENALTY= 4 ACZ CG2D1 CG2D1 CG314 CG2D1 1.0000 1 180.00 ! from CG2D1 CG2D1 CG321 CG2D1, PENALTY= 5 ACZ CG2D1 CG2D1 CG314 CG2D1 0.1000 2 0.00 ! from CG2D1 CG2D1 CG321 CG2D1, PENALTY= 5 ACZ CG2D1 CG2D1 CG314 CG2D1 0.3000 3 180.00 ! from CG2D1 CG2D1 CG321 CG2D1, PENALTY= 5 ACZ CG2D1 CG2D1 CG314 CG2D1 0.2000 4 0.00 ! from CG2D1 CG2D1 CG321 CG2D1, PENALTY= 5 ACZ CG2D1 CG2D1 CG314 NG3P3 2.1417 1 180.00 ! ACZ, by ac_aa CG2D1 CG2D1 CG314 HGA1 0.3000 3 180.00 ! from CG2D1 CG2D1 CG321 HGA2, PENALTY= 5 ACZ HGA4 CG2D1 CG314 CG2D1 0.0000 3 0.00 ! from HGA4 CG2D1 CG321 CG2D1, PENALTY= 5 ACZ HGA4 CG2D1 CG314 NG3P3 0.2485 3 0.00 ! ACZ, by ac_aa HGA4 CG2D1 CG314 HGA1 0.0000 3 0.00 ! from HGA4 CG2D1 CG321 HGA2, PENALTY= 5 ACZ CG2D1 CG2D1 CG321 CG2D1 1.00 1 180.00 ! LIPID 2,5-diheptane CG2D1 CG2D1 CG321 CG2D1 0.1000 2 0.00 ! LIPID 2,5-diheptane CG2D1 CG2D1 CG321 CG2D1 0.3000 3 180.00 ! LIPID 2,5-diheptane CG2D1 CG2D1 CG321 CG2D1 0.2000 4 0.00 ! LIPID 2,5-diheptane CG2D1 CG2D1 CG321 CG311 0.5000 1 180.00 ! CHOLEST cholesterol CG2D1 CG2D1 CG321 CG311 1.3000 3 180.00 ! CHOLEST cholesterol CG2D1 CG2D1 CG321 CG321 0.6000 1 180.00 ! LIPID alkenes CG2D1 CG2D1 CG321 CG331 0.9000 1 180.00 ! LIPID alkenes CG2D1 CG2D1 CG321 CG331 0.2000 2 180.00 ! LIPID alkenes CG2D1 CG2D1 CG321 NG311 1.6000 1 180.00 ! 6IA, yxu, RNA CG2D1 CG2D1 CG321 NG311 0.3000 3 0.00 ! 6IA, yxu, RNA CG2D1 CG2D1 CG321 OG311 1.9000 1 180.00 ! HIA (hbt), yxu, RNA CG2D1 CG2D1 CG321 OG311 0.4000 2 180.00 ! HIA, yxu, RNA CG2D1 CG2D1 CG321 OG311 0.6000 3 180.00 ! HIA, yxu, RNA CG2D1 CG2D1 CG321 SG311 0.7000 1 180.00 ! GAU, from pesu, RNA CG2D1 CG2D1 CG321 SG311 1.4000 3 180.00 ! GAU, from pesu, RNA CG2D1 CG2D1 CG321 HGA2 0.3000 3 180.00 ! LIPID alkenes CG2D1O CG2D1 CG321 CG2D1 0.5000 2 0.00 ! PY01, 4h-pyran CG2D1O CG2D1 CG321 CG2D1 0.4500 4 0.00 ! PY01, 4h-pyran CG2D1O CG2D1 CG321 CG2DC1 0.00 3 180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 1.0 3 180 but that's unlikely ==> re-optimize CG2D1O CG2D1 CG321 HGA2 0.1000 3 0.00 ! PY01, 4h-pyran CG2D2 CG2D1 CG321 CG2D1 1.2000 1 180.00 ! LIPID 1,4-dipentene CG2D2 CG2D1 CG321 CG2D1 0.4000 2 180.00 ! LIPID 1,4-dipentene CG2D2 CG2D1 CG321 CG2D1 1.3000 3 180.00 ! LIPID 1,4-dipentene CG2D2 CG2D1 CG321 CG321 0.5000 1 180.00 ! 15he, from CG2D2 CG2D1 CG321 CG331, not optimized, yxu, RNA CG2D2 CG2D1 CG321 CG321 1.3000 3 180.00 ! 15he, from CG2D2 CG2D1 CG321 CG331, not optimized, yxu, RNA CG2D2 CG2D1 CG321 CG331 0.5000 1 180.00 ! LIPID 1-butene, adm jr., 2/00 update CG2D2 CG2D1 CG321 CG331 1.3000 3 180.00 ! LIPID 1-butene, adm jr., 2/00 update CG2D2 CG2D1 CG321 NG311 1.6000 1 180.00 ! penm, from bepa, yxu, RNA CG2D2 CG2D1 CG321 NG311 0.3000 3 0.00 ! penm, from bepa, yxu, RNA CG2D2 CG2D1 CG321 OG311 1.9000 1 180.00 ! RETINOL PROL CG2D2 CG2D1 CG321 OG311 0.4000 2 180.00 ! RETINOL PROL CG2D2 CG2D1 CG321 OG311 0.6000 3 180.00 ! RETINOL PROL CG2D2 CG2D1 CG321 SG311 0.7000 1 180.00 ! pesu, RNA CG2D2 CG2D1 CG321 SG311 1.4000 3 180.00 ! pesu, RNA CG2D2 CG2D1 CG321 HGA2 0.1200 3 0.00 ! LIPID 1-butene, yin,adm jr., 12/95 CG2D2O CG2D1 CG321 CG2D1 0.5000 2 0.00 ! PY01, 4h-pyran CG2D2O CG2D1 CG321 CG2D1 0.4500 4 0.00 ! PY01, 4h-pyran CG2D2O CG2D1 CG321 CG2DC2 0.00 3 180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 1.0 3 180 but that's unlikely ==> re-optimize CG2D2O CG2D1 CG321 HGA2 0.1000 3 0.00 ! PY01, 4h-pyran CG301 CG2D1 CG321 CG311 0.3000 3 180.00 ! CHOLEST cholesterol CG301 CG2D1 CG321 HGA2 0.0300 3 0.00 ! CHOLEST cholesterol CG331 CG2D1 CG321 CG321 0.1900 3 0.00 ! RETINOL TMCH CG331 CG2D1 CG321 OG311 0.2500 1 180.00 ! HIA, yxu, RNA CG331 CG2D1 CG321 OG311 0.5200 2 180.00 ! HIA, yxu, RNA CG331 CG2D1 CG321 OG311 0.2300 3 180.00 ! HIA, yxu, RNA CG331 CG2D1 CG321 HGA2 0.1900 3 0.00 ! RETINOL TMCH HGA4 CG2D1 CG321 CG2D1 0.00 3 0.00 ! LIPID 1,4-dipentene HGA4 CG2D1 CG321 CG2DC1 0.00 3 0.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 1.0 3 180 but that's unlikely ==> re-optimize HGA4 CG2D1 CG321 CG2DC2 0.00 3 0.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 1.0 3 180 but that's unlikely ==> re-optimize HGA4 CG2D1 CG321 CG311 0.00 3 0.00 ! CHOLEST cholesterol HGA4 CG2D1 CG321 CG321 0.1200 3 0.00 ! LIPID butene, yin,adm jr., 12/95 HGA4 CG2D1 CG321 CG331 0.1200 3 0.00 ! LIPID butene, yin,adm jr., 12/95 HGA4 CG2D1 CG321 NG311 0.2600 3 0.00 ! 6IA, yxu, RNA HGA4 CG2D1 CG321 OG311 0.2000 3 0.00 ! RETINOL PROL HGA4 CG2D1 CG321 SG311 0.2000 3 0.00 ! GAU, yxu, RNA HGA4 CG2D1 CG321 HGA2 0.00 3 0.00 ! LIPID butene, adm jr., 2/00 update CG2D1 CG2D1 CG324 NG3P2 0.6000 1 0.00 ! IAU, yxu, RNA CG2D1 CG2D1 CG324 NG3P2 0.8200 2 0.00 ! IAU, yxu, RNA CG2D1 CG2D1 CG324 HGA2 0.3000 3 180.00 ! IAU, yxu, RNA HGA4 CG2D1 CG324 NG3P2 0.2000 3 0.00 ! IAU, yxu, RNA HGA4 CG2D1 CG324 HGA2 0.00 3 0.00 ! IAU, from HGA4 CG2D1 CG321 HGA2, yxu, RNA CG2D1 CG2D1 CG331 HGA3 0.3000 3 180.00 ! LIPID alkenes CG2D2 CG2D1 CG331 HGA3 0.0500 3 180.00 ! LIPID propene, yin,adm jr., 12/95 CG301 CG2D1 CG331 HGA3 0.1600 3 0.00 ! RETINOL TMCH CG321 CG2D1 CG331 HGA3 0.1600 3 0.00 ! RETINOL TMCH CG331 CG2D1 CG331 HGA3 0.1600 3 0.00 ! IAU, from CG321 CG2D1 CG331 HGA3, yxu, RNA NG2D1 CG2D1 CG331 HGA3 0.1000 3 180.00 ! RETINOL SCH1, Schiff's base, deprotonated NG2P1 CG2D1 CG331 HGA3 0.1500 3 180.00 ! RETINOL SCH2, Schiff's base, protonated HGA4 CG2D1 CG331 HGA3 0.00 3 0.00 ! LIPID butene, adm jr., 2/00 update HGR52 CG2D1 CG331 HGA3 0.1500 3 0.00 ! RETINOL SCH2, Schiff's base, protonated CG331 CG2D1 NG2D1 CG321 12.00 2 180.00 ! EEPI, from CG331 CG2D1 NG2D1 CG331, fylin CG331 CG2D1 NG2D1 CG331 12.00 2 180.00 ! RETINOL SCH1, Schiff's base, deprotonated CG331 CG2D1 NG2D1 NG2S1 12.00 2 180.00 ! HDZ1, hydrazone model cmpd HGA4 CG2D1 NG2D1 CG321 8.5000 2 180.00 ! EEPI, from HGA4 CG2D1 NG2D1 CG331, fylin HGA4 CG2D1 NG2D1 CG331 8.5000 2 180.00 ! RETINOL SCH1, Schiff's base, deprotonated HGA4 CG2D1 NG2D1 NG2S1 4.00 2 180.00 ! HDZ1, hydrazone model cmpd CG331 CG2D1 NG2P1 CG334 7.00 2 180.00 ! RETINOL SCH2, Schiff's base, protonated CG331 CG2D1 NG2P1 HGP2 5.00 2 180.00 ! RETINOL SCH2, Schiff's base, protonated HGR52 CG2D1 NG2P1 CG334 8.5000 2 180.00 ! RETINOL SCH2, Schiff's base, protonated HGR52 CG2D1 NG2P1 HGP2 5.00 2 180.00 ! RETINOL SCH2, Schiff's base, protonated NG321 CG2D1O CG2D2 HGA5 2.00 2 180.00 ! AMET, ethenamine, 1.0->2.0 to improve molvib; pram OG301 CG2D1O CG2D2 HGA5 9.00 2 180.00 ! MOET, Methoxyethene, xxwy HGA4 CG2D1O CG2D2 HGA5 2.00 2 180.00 ! MOET, Methoxyethene, xxwy CG2O1 CG2D1O CG2DC1 CG2O2 0.7882 1 180.00 ! DYAP, by ac_aa CG2O1 CG2D1O CG2DC1 CG2O2 6.9237 2 180.00 ! DYAP, by ac_aa CG2O1 CG2D1O CG2DC1 CG2O3 0.7882 1 180.00 ! from CG2O2 CG2DC1 CG2D1O CG2O1 CG2O1 CG2D1O CG2DC1 CG2O3 6.9237 2 180.00 ! from CG2O2 CG2DC1 CG2D1O CG2O1 CG2O1 CG2D1O CG2DC1 CG331 0.7882 1 180.00 ! from CG2O2 CG2DC1 CG2D1O CG2O1, sm071 CG2O1 CG2D1O CG2DC1 CG331 6.9237 2 180.00 ! from CG2O2 CG2DC1 CG2D1O CG2O1 , sm071 CG2O1 CG2D1O CG2DC1 HGA4 5.2619 2 180.00 ! DYAP, by ac_aa CG2O5 CG2D1O CG2DC1 CG2O5 0.5605 1 180.00 ! TPQ, by ac_aa CG2O5 CG2D1O CG2DC1 CG2O5 2.0000 2 180.00 ! TPQ, by ac_aa CG2O5 CG2D1O CG2DC1 HGA4 3.2122 2 180.00 ! TPQ, by ac_aa NG2D1 CG2D1O CG2DC1 CG2O1 5.0524 2 180.00 ! ABSB, amide base, sr NG2D1 CG2D1O CG2DC1 HGA4 3.00 2 180.00 ! ABSB, amide base, sr NG2S1 CG2D1O CG2DC1 CG2O2 2.8565 2 180.00 ! DYAP, by ac_aa NG2S1 CG2D1O CG2DC1 CG2O3 2.8565 2 180.00 ! from CG2O2 CG2DC1 CG2D1O NG2S1 NG2S1 CG2D1O CG2DC1 CG331 2.8565 2 180.00 ! from CG2O2 CG2DC1 CG2D1O NG2S1, sm071 NG2S1 CG2D1O CG2DC1 HGA4 3.0819 2 180.00 ! DYAP, by ac_aa NG301 CG2D1O CG2DC1 CG2O1 2.5000 2 180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 NG301 CG2D1O CG2DC1 CG321 2.5000 2 180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize NG311 CG2D1O CG2DC1 CG2O1 2.5000 2 180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 NG311 CG2D1O CG2DC1 CG321 2.5000 2 180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize OG301 CG2D1O CG2DC1 CG2DC2 1.5000 1 180.00 ! MOBU, 1-Methoxy-1,3-butadiene, xxwy OG301 CG2D1O CG2DC1 CG2DC2 15.00 2 180.00 ! MOBU, 1-Methoxy-1,3-butadiene, xxwy OG301 CG2D1O CG2DC1 HGA4 3.00 2 180.00 ! MOBU, 1-Methoxy-1,3-butadiene, xxwy OG311 CG2D1O CG2DC1 CG2O5 1.5018 1 180.00 ! TPQP, by ac_aa OG311 CG2D1O CG2DC1 CG2O5 7.3735 2 180.00 ! TPQP, by ac_aa OG311 CG2D1O CG2DC1 HGA4 3.0000 2 180.00 ! from OG301 CG2D1O CG2DC1 HGA4, PENALTY= 5 TPQP OG312 CG2D1O CG2DC1 CG2O5 2.1500 2 180.00 ! TPQ, by ac_aa OG312 CG2D1O CG2DC1 HGA4 2.4295 2 180.00 ! TPQ, by ac_aa OG3R60 CG2D1O CG2DC1 CG2DC2 2.00 2 180.00 ! PY02, 2h-pyran OG3R60 CG2D1O CG2DC1 HGA4 7.00 2 180.00 ! PY02, 2h-pyran HGA4 CG2D1O CG2DC1 CG2DC2 6.00 2 180.00 ! PY02, 2h-pyran HGA4 CG2D1O CG2DC1 CG2O1 1.00 2 180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize HGA4 CG2D1O CG2DC1 CG321 1.00 2 180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize HGA4 CG2D1O CG2DC1 HGA4 2.5000 2 180.00 ! PY02, 2h-pyran CG2DC1 CG2D1O CG2O1 NG2S1 0.0229 1 180.00 ! DYAP, by ac_aa CG2DC1 CG2D1O CG2O1 NG2S1 1.6759 2 180.00 ! DYAP, by ac_aa CG2DC1 CG2D1O CG2O1 NG2S1 0.1012 3 0.00 ! DYAP, by ac_aa CG2DC1 CG2D1O CG2O1 NG2S1 0.1191 4 0.00 ! DYAP, by ac_aa CG2DC1 CG2D1O CG2O1 OG2D1 0.9284 1 0.00 ! DYAP, by ac_aa CG2DC1 CG2D1O CG2O1 OG2D1 2.2016 2 180.00 ! DYAP, by ac_aa CG2DC1 CG2D1O CG2O1 OG2D1 0.0260 3 180.00 ! DYAP, by ac_aa CG2DC1 CG2D1O CG2O1 OG2D1 0.4071 4 0.00 ! DYAP, by ac_aa NG2S1 CG2D1O CG2O1 NG2S1 0.5191 2 180.00 ! DYAP, by ac_aa NG2S1 CG2D1O CG2O1 NG2S1 0.3594 3 180.00 ! DYAP, by ac_aa NG2S1 CG2D1O CG2O1 NG2S1 0.4680 6 0.00 ! DYAP, by ac_aa NG2S1 CG2D1O CG2O1 OG2D1 3.4282 2 0.00 ! DYAP, by ac_aa NG2S1 CG2D1O CG2O1 OG2D1 1.5400 3 0.00 ! DYAP, by ac_aa NG2S1 CG2D1O CG2O1 OG2D1 0.0470 6 180.00 ! DYAP, by ac_aa CG2DC1 CG2D1O CG2O5 CG2DC1 0.4156 2 180.00 ! TPQ, by ac_aa CG2DC1 CG2D1O CG2O5 OG2D3 0.0396 2 180.0 ! TPQ, by ac_aa OG311 CG2D1O CG2O5 CG2DC1 1.3968 2 180.00 ! TPQP, by ac_aa OG311 CG2D1O CG2O5 OG2D3 1.4829 2 180.00 ! TPQP, by ac_aa OG312 CG2D1O CG2O5 CG2DC1 0.3666 2 180.00 ! TPQ, by ac_aa OG312 CG2D1O CG2O5 OG2D3 0.4010 2 180.00 ! TPQ, by ac_aa NG2D1 CG2D1O CG331 HGA3 0.1797 3 180.00 ! FZN, by ac_aa SG311 CG2D1O CG331 HGA3 0.0177 3 180.00 ! FZN, by ac_aa CG2DC1 CG2D1O NG2D1 CG2N2 5.5846 2 180.00 ! ABSB, amide base, sr CG331 CG2D1O NG2D1 CG321 6.5102 2 180.00 ! from CG331 CG2D1O NG2D1 CG331, FZN CG331 CG2D1O NG2D1 CG331 6.5102 2 180.00 ! FZN, by ac_aa SG311 CG2D1O NG2D1 CG321 1.1661 1 180.00 ! from SG311 CG2D1O NG2D1 CG331, FZN SG311 CG2D1O NG2D1 CG321 8.4790 2 180.00 ! from SG311 CG2D1O NG2D1 CG331, FZN SG311 CG2D1O NG2D1 CG331 1.1661 1 180.00 ! FZN, by ac_aa SG311 CG2D1O NG2D1 CG331 8.4790 2 180.00 ! FZN, by ac_aa HGA4 CG2D1O NG2D1 CG2N2 4.00 2 180.00 ! ABSB, amide base, sr CG2DC1 CG2D1O NG2S1 CG2O1 4.1833 1 180.00 ! DYAP, by ac_aa CG2DC1 CG2D1O NG2S1 CG2O1 2.3518 2 180.00 ! DYAP, by ac_aa CG2DC1 CG2D1O NG2S1 HGP1 2.6645 2 180.00 ! DYAP, by ac_aa CG2O1 CG2D1O NG2S1 CG2O1 1.5293 1 0.00 ! DYAP, by ac_aa CG2O1 CG2D1O NG2S1 CG2O1 2.4723 2 180.00 ! DYAP, by ac_aa CG2O1 CG2D1O NG2S1 HGP1 2.5006 2 180.00 ! DYAP, by ac_aa CG2D1 CG2D1O NG301 CG2D1O 0.1000 2 180.00 ! NADH, NDPH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 CG2D1 CG2D1O NG301 CG3C51 0.1000 2 180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 CG2DC1 CG2D1O NG301 CG2D1O 0.5000 2 180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize CG2DC1 CG2D1O NG301 CG3C51 0.1000 2 180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 HGA4 CG2D1O NG301 CG2D1O 0.1000 2 180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 HGA4 CG2D1O NG301 CG3C51 0.1000 2 180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 CG2D1 CG2D1O NG311 CG2D1O 0.1000 2 180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 CG2D1 CG2D1O NG311 HGPAM1 0.1000 2 180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 CG2DC1 CG2D1O NG311 CG2D1O 0.5000 2 180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize CG2DC1 CG2D1O NG311 HGPAM1 0.1000 2 180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 HGA4 CG2D1O NG311 CG2D1O 0.1000 2 180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 HGA4 CG2D1O NG311 HGPAM1 0.1000 2 180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 CG2D2 CG2D1O NG321 HGPAM2 1.7000 1 0.00 ! 1.66 w/o 4-fold; AMET, ethenamine, lsfitdih run 9 w 113, kevo CG2D2 CG2D1O NG321 HGPAM2 3.0600 2 180.00 ! 3.02 w/o 4-fold; AMET, ethenamine, lsfitdih run 9 w 113, kevo CG2D2 CG2D1O NG321 HGPAM2 0.2300 3 180.00 ! 0.24 w/o 4-fold; AMET, ethenamine, lsfitdih run 9 w 113, kevo CG2D2 CG2D1O NG321 HGPAM2 0.1200 4 0.00 ! needed for OOP but poorly transferable; AMET, ethenamine, lsfitdih run 9 w 113, kevo HGA4 CG2D1O NG321 HGPAM2 0.1600 3 0.00 ! AMET, ethenamine; from MAM1, methylamine; kevo CG2D2 CG2D1O OG301 CG331 0.9000 1 180.00 ! MOET, Methoxyethene, xxwy CG2D2 CG2D1O OG301 CG331 3.1000 2 180.00 ! MOET, Methoxyethene, xxwy CG2D2 CG2D1O OG301 CG331 1.2000 3 180.00 ! MOET, Methoxyethene, xxwy CG2DC1 CG2D1O OG301 CG331 0.8000 1 180.00 ! MOET, Methoxyethene, xxwy CG2DC1 CG2D1O OG301 CG331 3.00 2 180.00 ! MOET, Methoxyethene, xxwy CG2DC1 CG2D1O OG301 CG331 1.1000 3 180.00 ! MOET, Methoxyethene, xxwy HGA4 CG2D1O OG301 CG331 0.00 2 180.00 ! MOET, Methoxyethene, xxwy CG2DC1 CG2D1O OG311 HGP1 0.6463 1 180.00 ! TPQP, by ac_aa CG2DC1 CG2D1O OG311 HGP1 3.4120 2 180.00 ! TPQP, by ac_aa CG2DC1 CG2D1O OG311 HGP1 0.0001 3 180.00 ! TPQP, by ac_aa CG2O5 CG2D1O OG311 HGP1 2.0570 1 180.00 ! TPQP, by ac_aa CG2O5 CG2D1O OG311 HGP1 1.5460 2 180.00 ! TPQP, by ac_aa CG2O5 CG2D1O OG311 HGP1 0.4141 3 180.00 ! TPQP, by ac_aa CG2O5 CG2D1O OG311 HGP1 0.0101 6 180.00 ! TPQP, by ac_aa CG2D1 CG2D1O OG3R60 CG2D1O 3.00 2 180.00 ! PY01, 4h-pyran seems reasonable - kevo CG2D1 CG2D1O OG3R60 CG2D2O 3.00 2 180.00 ! PY01, 4h-pyran seems reasonable - kevo CG2DC1 CG2D1O OG3R60 CG321 2.00 2 0.00 ! PY02, 2h-pyran seems reasonable - kevo HGA4 CG2D1O OG3R60 CG2D1O 0.00 2 180.00 ! PY01, 4h-pyran; re-initialized from MOET, Methoxyethene; kevo HGA4 CG2D1O OG3R60 CG2D2O 0.00 2 180.00 ! PY01, 4h-pyran; re-initialized from MOET, Methoxyethene; kevo HGA4 CG2D1O OG3R60 CG321 0.00 2 180.00 ! PY02, 2h-pyran; re-initialized from MOET, Methoxyethene; kevo CG331 CG2D1O SG311 CG331 2.5857 2 180.00 ! FZN, by ac_aa CG331 CG2D1O SG311 CG3C51 2.5857 2 180.00 ! from CG331 SG311 CG2D1O CG331, FZN NG2D1 CG2D1O SG311 CG331 1.6981 1 180.00 ! FZN, by ac_aa NG2D1 CG2D1O SG311 CG331 0.9433 2 180.00 ! FZN, by ac_aa NG2D1 CG2D1O SG311 CG3C51 1.6981 1 180.00 ! from CG331 SG311 CG2D1O NG2D1, FZN NG2D1 CG2D1O SG311 CG3C51 0.9433 2 180.00 ! from CG331 SG311 CG2D1O NG2D1, FZN HGA5 CG2D2 CG2D2 HGA5 4.9000 2 180.00 ! LIPID ethene, yin,adm jr., 12/95 HGA5 CG2D2 CG2D2O NG321 2.00 2 180.00 ! AMET, ethenamine, 1.0->2.0 to improve molvib; pram HGA5 CG2D2 CG2D2O OG301 9.00 2 180.00 ! MOET, Methoxyethene, xxwy HGA5 CG2D2 CG2D2O HGA4 2.00 2 180.00 ! MOET, Methoxyethene, xxwy CG2O1 CG2D2O CG2DC2 CG2O2 0.7882 1 180.00 ! DYAP, by ac_aa CG2O1 CG2D2O CG2DC2 CG2O2 6.9237 2 180.00 ! DYAP, by ac_aa CG2O1 CG2D2O CG2DC2 CG2O3 0.7882 1 180.00 ! from CG2O2 CG2DC1 CG2D1O CG2O1 CG2O1 CG2D2O CG2DC2 CG2O3 6.9237 2 180.00 ! from CG2O2 CG2DC1 CG2D1O CG2O1 CG2O1 CG2D2O CG2DC2 CG331 0.7882 1 180.00 ! from CG2O2 CG2DC1 CG2D1O CG2O1, sm071 CG2O1 CG2D2O CG2DC2 CG331 6.9237 2 180.00 ! from CG2O2 CG2DC1 CG2D1O CG2O1 , sm071 CG2O1 CG2D2O CG2DC2 HGA4 5.2619 2 180.00 ! DYAP, by ac_aa CG2O5 CG2D2O CG2DC2 CG2O5 0.5605 1 180.00 ! TPQ, by ac_aa CG2O5 CG2D2O CG2DC2 CG2O5 2.0000 2 180.00 ! TPQ, by ac_aa CG2O5 CG2D2O CG2DC2 HGA4 3.2122 2 180.00 ! TPQ, by ac_aa NG2D1 CG2D2O CG2DC2 CG2O1 5.0524 2 180.00 ! ABSB, amide base, sr NG2D1 CG2D2O CG2DC2 HGA4 3.00 2 180.00 ! ABSB, amide base, sr NG2S1 CG2D2O CG2DC2 CG2O2 2.8565 2 180.00 ! DYAP, by ac_aa NG2S1 CG2D2O CG2DC2 CG2O3 2.8565 2 180.00 ! from CG2O2 CG2DC1 CG2D1O NG2S1 NG2S1 CG2D2O CG2DC2 CG331 2.8565 2 180.00 ! from CG2O2 CG2DC1 CG2D1O NG2S1, sm071 NG2S1 CG2D2O CG2DC2 HGA4 3.0819 2 180.00 ! DYAP, by ac_aa NG301 CG2D2O CG2DC2 CG2O1 2.5000 2 180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 NG301 CG2D2O CG2DC2 CG321 2.5000 2 180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize NG311 CG2D2O CG2DC2 CG2O1 2.5000 2 180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 NG311 CG2D2O CG2DC2 CG321 2.5000 2 180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize OG301 CG2D2O CG2DC2 CG2DC1 1.5000 1 180.00 ! MOBU, 1-Methoxy-1,3-butadiene, xxwy OG301 CG2D2O CG2DC2 CG2DC1 15.00 2 180.00 ! MOBU, 1-Methoxy-1,3-butadiene, xxwy OG301 CG2D2O CG2DC2 HGA4 3.00 2 180.00 ! MOBU, 1-Methoxy-1,3-butadiene, xxwy OG311 CG2D2O CG2DC2 CG2O5 1.5018 1 180.00 ! TPQP, by ac_aa OG311 CG2D2O CG2DC2 CG2O5 7.3735 2 180.00 ! TPQP, by ac_aa OG311 CG2D2O CG2DC2 HGA4 3.0000 2 180.00 ! from OG301 CG2D1O CG2DC1 HGA4, PENALTY= 5 TPQP OG312 CG2D2O CG2DC2 CG2O5 2.1500 2 180.00 ! TPQ, by ac_aa OG312 CG2D2O CG2DC2 HGA4 2.4295 2 180.00 ! TPQ, by ac_aa OG3R60 CG2D2O CG2DC2 CG2DC1 2.00 2 180.00 ! PY02, 2h-pyran OG3R60 CG2D2O CG2DC2 HGA4 7.00 2 180.00 ! PY02, 2h-pyran HGA4 CG2D2O CG2DC2 CG2DC1 6.00 2 180.00 ! PY02, 2h-pyran HGA4 CG2D2O CG2DC2 CG2O1 1.00 2 180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize HGA4 CG2D2O CG2DC2 CG321 1.00 2 180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize HGA4 CG2D2O CG2DC2 HGA4 2.5000 2 180.00 ! PY02, 2h-pyran CG2DC2 CG2D2O CG2O1 NG2S1 0.0229 1 180.00 ! DYAP, by ac_aa CG2DC2 CG2D2O CG2O1 NG2S1 1.6759 2 180.00 ! DYAP, by ac_aa CG2DC2 CG2D2O CG2O1 NG2S1 0.1012 3 0.00 ! DYAP, by ac_aa CG2DC2 CG2D2O CG2O1 NG2S1 0.1191 4 0.00 ! DYAP, by ac_aa CG2DC2 CG2D2O CG2O1 OG2D1 0.9284 1 0.00 ! DYAP, by ac_aa CG2DC2 CG2D2O CG2O1 OG2D1 2.2016 2 180.00 ! DYAP, by ac_aa CG2DC2 CG2D2O CG2O1 OG2D1 0.0260 3 180.00 ! DYAP, by ac_aa CG2DC2 CG2D2O CG2O1 OG2D1 0.4071 4 0.00 ! DYAP, by ac_aa NG2S1 CG2D2O CG2O1 NG2S1 0.5191 2 180.00 ! DYAP, by ac_aa NG2S1 CG2D2O CG2O1 NG2S1 0.3594 3 180.00 ! DYAP, by ac_aa NG2S1 CG2D2O CG2O1 NG2S1 0.4680 6 0.00 ! DYAP, by ac_aa NG2S1 CG2D2O CG2O1 OG2D1 3.4282 2 0.00 ! DYAP, by ac_aa NG2S1 CG2D2O CG2O1 OG2D1 1.5400 3 0.00 ! DYAP, by ac_aa NG2S1 CG2D2O CG2O1 OG2D1 0.0470 6 180.00 ! DYAP, by ac_aa CG2DC2 CG2D2O CG2O5 CG2DC2 0.4156 2 180.00 ! TPQ, by ac_aa CG2DC2 CG2D2O CG2O5 OG2D3 0.0396 2 180.0 ! TPQ, by ac_aa OG311 CG2D2O CG2O5 CG2DC2 1.3968 2 180.00 ! TPQP, by ac_aa OG311 CG2D2O CG2O5 OG2D3 1.4829 2 180.00 ! TPQP, by ac_aa OG312 CG2D2O CG2O5 CG2DC2 0.3666 2 180.00 ! TPQ, by ac_aa OG312 CG2D2O CG2O5 OG2D3 0.4010 2 180.00 ! TPQ, by ac_aa NG2D1 CG2D2O CG331 HGA3 0.1797 3 180.00 ! FZN, by ac_aa SG311 CG2D2O CG331 HGA3 0.0177 3 180.00 ! FZN, by ac_aa CG2DC2 CG2D2O NG2D1 CG2N2 5.5846 2 180.00 ! ABSB, amide base, sr CG331 CG2D2O NG2D1 CG321 6.5102 2 180.00 ! from CG331 CG2D1O NG2D1 CG331, FZN CG331 CG2D2O NG2D1 CG331 6.5102 2 180.00 ! FZN, by ac_aa SG311 CG2D2O NG2D1 CG321 1.1661 1 180.00 ! from SG311 CG2D1O NG2D1 CG331, FZN SG311 CG2D2O NG2D1 CG321 8.4790 2 180.00 ! from SG311 CG2D1O NG2D1 CG331, FZN SG311 CG2D2O NG2D1 CG331 1.1661 1 180.00 ! FZN, by ac_aa SG311 CG2D2O NG2D1 CG331 8.4790 2 180.00 ! FZN, by ac_aa HGA4 CG2D2O NG2D1 CG2N2 4.00 2 180.00 ! ABSB, amide base, sr CG2DC2 CG2D2O NG2S1 CG2O1 4.1833 1 180.00 ! DYAP, by ac_aa CG2DC2 CG2D2O NG2S1 CG2O1 2.3518 2 180.00 ! DYAP, by ac_aa CG2DC2 CG2D2O NG2S1 HGP1 2.6645 2 180.00 ! DYAP, by ac_aa CG2O1 CG2D2O NG2S1 CG2O1 1.5293 1 0.00 ! DYAP, by ac_aa CG2O1 CG2D2O NG2S1 CG2O1 2.4723 2 180.00 ! DYAP, by ac_aa CG2O1 CG2D2O NG2S1 HGP1 2.5006 2 180.00 ! DYAP, by ac_aa CG2D1 CG2D2O NG301 CG2D2O 0.1000 2 180.00 ! NADH, NDPH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 CG2D1 CG2D2O NG301 CG3C51 0.1000 2 180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 CG2DC2 CG2D2O NG301 CG2D2O 0.5000 2 180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize CG2DC2 CG2D2O NG301 CG3C51 0.1000 2 180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 HGA4 CG2D2O NG301 CG2D2O 0.1000 2 180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 HGA4 CG2D2O NG301 CG3C51 0.1000 2 180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 CG2D1 CG2D2O NG311 CG2D2O 0.1000 2 180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 CG2D1 CG2D2O NG311 HGPAM1 0.1000 2 180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 CG2DC2 CG2D2O NG311 CG2D2O 0.5000 2 180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 0.1 but that's unlikely ==> re-optimize CG2DC2 CG2D2O NG311 HGPAM1 0.1000 2 180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 HGA4 CG2D2O NG311 CG2D2O 0.1000 2 180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 HGA4 CG2D2O NG311 HGPAM1 0.1000 2 180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 CG2D2 CG2D2O NG321 HGPAM2 1.7000 1 0.00 ! 1.66 w/o 4-fold; AMET, ethenamine, lsfitdih run 9 w 113, kevo CG2D2 CG2D2O NG321 HGPAM2 3.0600 2 180.00 ! 3.02 w/o 4-fold; AMET, ethenamine, lsfitdih run 9 w 113, kevo CG2D2 CG2D2O NG321 HGPAM2 0.2300 3 180.00 ! 0.24 w/o 4-fold; AMET, ethenamine, lsfitdih run 9 w 113, kevo CG2D2 CG2D2O NG321 HGPAM2 0.1200 4 0.00 ! needed for OOP but poorly transferable; AMET, ethenamine, lsfitdih run 9 w 113, kevo HGA4 CG2D2O NG321 HGPAM2 0.1600 3 0.00 ! AMET, ethenamine; from MAM1, methylamine; kevo CG2D2 CG2D2O OG301 CG331 0.9000 1 180.00 ! MOET, Methoxyethene, xxwy CG2D2 CG2D2O OG301 CG331 3.1000 2 180.00 ! MOET, Methoxyethene, xxwy CG2D2 CG2D2O OG301 CG331 1.2000 3 180.00 ! MOET, Methoxyethene, xxwy CG2DC2 CG2D2O OG301 CG331 0.8000 1 180.00 ! MOET, Methoxyethene, xxwy CG2DC2 CG2D2O OG301 CG331 3.00 2 180.00 ! MOET, Methoxyethene, xxwy CG2DC2 CG2D2O OG301 CG331 1.1000 3 180.00 ! MOET, Methoxyethene, xxwy HGA4 CG2D2O OG301 CG331 0.00 2 180.00 ! MOET, Methoxyethene, xxwy CG2DC2 CG2D2O OG311 HGP1 0.6463 1 180.00 ! TPQP, by ac_aa CG2DC2 CG2D2O OG311 HGP1 3.4120 2 180.00 ! TPQP, by ac_aa CG2DC2 CG2D2O OG311 HGP1 0.0001 3 180.00 ! TPQP, by ac_aa CG2O5 CG2D2O OG311 HGP1 2.0570 1 180.00 ! TPQP, by ac_aa CG2O5 CG2D2O OG311 HGP1 1.5460 2 180.00 ! TPQP, by ac_aa CG2O5 CG2D2O OG311 HGP1 0.4141 3 180.00 ! TPQP, by ac_aa CG2O5 CG2D2O OG311 HGP1 0.0101 6 180.00 ! TPQP, by ac_aa CG2D1 CG2D2O OG3R60 CG2D1O 3.00 2 180.00 ! PY01, 4h-pyran seems reasonable - kevo CG2D1 CG2D2O OG3R60 CG2D2O 3.00 2 180.00 ! PY01, 4h-pyran seems reasonable - kevo CG2DC2 CG2D2O OG3R60 CG321 2.00 2 0.00 ! PY02, 2h-pyran seems reasonable - kevo HGA4 CG2D2O OG3R60 CG2D1O 0.00 2 180.00 ! PY01, 4h-pyran; re-initialized from MOET, Methoxyethene; kevo HGA4 CG2D2O OG3R60 CG2D2O 0.00 2 180.00 ! PY01, 4h-pyran; re-initialized from MOET, Methoxyethene; kevo HGA4 CG2D2O OG3R60 CG321 0.00 2 180.00 ! PY02, 2h-pyran; re-initialized from MOET, Methoxyethene; kevo CG331 CG2D2O SG311 CG331 2.5857 2 180.00 ! FZN, by ac_aa CG331 CG2D2O SG311 CG3C51 2.5857 2 180.00 ! from CG331 SG311 CG2D1O CG331, FZN NG2D1 CG2D2O SG311 CG331 1.6981 1 180.00 ! FZN, by ac_aa NG2D1 CG2D2O SG311 CG331 0.9433 2 180.00 ! FZN, by ac_aa NG2D1 CG2D2O SG311 CG3C51 1.6981 1 180.00 ! from CG331 SG311 CG2D1O NG2D1, FZN NG2D1 CG2D2O SG311 CG3C51 0.9433 2 180.00 ! from CG331 SG311 CG2D1O NG2D1, FZN CG2DC2 CG2DC1 CG2DC1 CG2DC2 0.5600 1 180.00 ! RETINOL HEP3, 1,3,5-heptatriene CG2DC2 CG2DC1 CG2DC1 CG2DC2 7.00 2 180.00 ! RETINOL HEP3, 1,3,5-heptatriene CG2DC2 CG2DC1 CG2DC1 CG2O1 0.5600 1 180.00 ! RETINOL FRET CG2DC2 CG2DC1 CG2DC1 CG2O1 7.00 2 180.00 ! RETINOL FRET CG2DC2 CG2DC1 CG2DC1 CG2O3 0.5600 1 180.00 ! RETINOL PRAC CG2DC2 CG2DC1 CG2DC1 CG2O3 7.00 2 180.00 ! RETINOL PRAC CG2DC2 CG2DC1 CG2DC1 CG2O4 0.5600 1 180.00 ! RETINOL RTAL unmodified CG2DC2 CG2DC1 CG2DC1 CG2O4 7.00 2 180.00 ! RETINOL RTAL unmodified CG2DC2 CG2DC1 CG2DC1 CG2O5 0.5600 1 180.00 ! sb_ot 2021, from CG2DC2 CG2DC1 CG2DC1 CG2O4 CG2DC2 CG2DC1 CG2DC1 CG2O5 7.0000 2 180.00 ! sb_ot 2021, from CG2DC2 CG2DC1 CG2DC1 CG2O4 CG2DC2 CG2DC1 CG2DC1 CG2R51 0.6243 1 180.00 ! TQQ, by ac_aa CG2DC2 CG2DC1 CG2DC1 CG2R51 6.9432 2 180.00 ! TQQ, by ac_aa CG2DC2 CG2DC1 CG2DC1 CG321 0.5600 1 180.00 ! RETINOL MECH CG2DC2 CG2DC1 CG2DC1 CG321 7.00 2 180.00 ! RETINOL MECH CG2DC2 CG2DC1 CG2DC1 CG331 0.5600 1 180.00 ! RETINOL 13DP, 1,3-Pentadiene CG2DC2 CG2DC1 CG2DC1 CG331 7.00 2 180.00 ! RETINOL 13DP, 1,3-Pentadiene CG2DC2 CG2DC1 CG2DC1 HGA4 5.2000 2 180.00 ! RETINOL 13DB, 1,3-Butadiene CG2O1 CG2DC1 CG2DC1 CG331 0.5600 1 180.00 ! RETINOL CROT CG2O1 CG2DC1 CG2DC1 CG331 7.00 2 180.00 ! RETINOL CROT CG2O1 CG2DC1 CG2DC1 HGA4 5.1963 2 180.00 ! KCR, by ac_aa CG2O3 CG2DC1 CG2DC1 CG331 0.5600 1 180.00 ! RETINOL PRAC CG2O3 CG2DC1 CG2DC1 CG331 7.00 2 180.00 ! RETINOL PRAC CG2O4 CG2DC1 CG2DC1 CG331 0.5600 1 180.00 ! RETINOL RTAL CG2O4 CG2DC1 CG2DC1 CG331 7.00 2 180.00 ! RETINOL RTAL Kenno: 0.5 -> 7.0 for the sake of transferability CG2O5 CG2DC1 CG2DC1 CG2O5 0.5600 1 180.00 ! TPQ, by ac_aa CG2O5 CG2DC1 CG2DC1 CG2O5 0.2032 2 180.00 ! TPQ, by ac_aa CG2O5 CG2DC1 CG2DC1 CG2R51 1.6848 2 180.00 ! TRQ, by ac_aa CG2O5 CG2DC1 CG2DC1 CG321 0.5600 1 180.00 ! from CG2O4 CG2DC1 CG2DC1 CG331, PENALTY= 1.4 TPQ TPQP CG2O5 CG2DC1 CG2DC1 CG321 7.0000 2 180.00 ! from CG2O4 CG2DC1 CG2DC1 CG331, PENALTY= 1.4 TPQ TPQP CG2O5 CG2DC1 CG2DC1 HGA4 1.0845 2 180.00 ! TPQ, by ac_aa CG2R51 CG2DC1 CG2DC1 HGA4 5.2705 2 180.00 ! TRQ, by ac_aa CG2R61 CG2DC1 CG2DC1 CG321 0.5605 1 180.00 ! from CG2R61 CG2DC1 CG2DC1 CG331, STYA CG2R61 CG2DC1 CG2DC1 CG321 6.9692 2 180.00 ! from CG2R61 CG2DC1 CG2DC1 CG331, STYA CG2R61 CG2DC1 CG2DC1 CG331 0.5605 1 180.00 ! STYA, by ac_aa CG2R61 CG2DC1 CG2DC1 CG331 6.9692 2 180.00 ! STYA, by ac_aa CG2R61 CG2DC1 CG2DC1 HGA4 5.1988 2 180.00 ! STYA, by ac_aa CG301 CG2DC1 CG2DC1 CG321 10.00 2 180.00 ! RETINOL TMCH CG301 CG2DC1 CG2DC1 CG331 10.00 2 180.00 ! RETINOL MECH CG321 CG2DC1 CG2DC1 CG331 10.00 2 180.00 ! RETINOL BTE2, 2-butene CG321 CG2DC1 CG2DC1 HGA4 5.2000 2 180.00 ! PY02, 2h-pyran; re-initialized from BTE2, 2-butene; kevo CG331 CG2DC1 CG2DC1 HGA4 5.2000 2 180.00 ! RETINOL BTE2, 2-butene HGA4 CG2DC1 CG2DC1 HGA4 5.2000 2 180.00 ! RETINOL BTE2, 2-butene CG2D1O CG2DC1 CG2DC2 CG2DC2 1.5000 1 180.00 ! PY02, 2h-pyran; re-initialized from MOBU, 1-Methoxy-1,3-butadiene; xxwy CG2D1O CG2DC1 CG2DC2 CG2DC2 1.00 2 180.00 ! PY02, 2h-pyran; re-initialized from MOBU, 1-Methoxy-1,3-butadiene; xxwy CG2D1O CG2DC1 CG2DC2 CG2DC2 1.5000 3 0.00 ! PY02, 2h-pyran; re-initialized from MOBU, 1-Methoxy-1,3-butadiene; xxwy CG2D1O CG2DC1 CG2DC2 CG2DC3 1.5000 1 180.00 ! MOBU, 1-Methoxy-1,3-butadiene, xxwy CG2D1O CG2DC1 CG2DC2 CG2DC3 1.00 2 180.00 ! MOBU, 1-Methoxy-1,3-butadiene, xxwy CG2D1O CG2DC1 CG2DC2 CG2DC3 1.5000 3 0.00 ! MOBU, 1-Methoxy-1,3-butadiene, xxwy CG2D1O CG2DC1 CG2DC2 HGA4 1.00 2 180.00 ! PY02, 2h-pyran; re-initialized from MOBU, 1-Methoxy-1,3-butadiene; xxwy CG2DC1 CG2DC1 CG2DC2 CG2D2O 1.5000 1 180.00 ! PY02, 2h-pyran; re-initialized from MOBU, 1-Methoxy-1,3-butadiene; xxwy CG2DC1 CG2DC1 CG2DC2 CG2D2O 1.00 2 180.00 ! PY02, 2h-pyran; re-initialized from MOBU, 1-Methoxy-1,3-butadiene; xxwy CG2DC1 CG2DC1 CG2DC2 CG2D2O 1.5000 3 0.00 ! PY02, 2h-pyran; re-initialized from MOBU, 1-Methoxy-1,3-butadiene; xxwy CG2DC1 CG2DC1 CG2DC2 CG2DC1 0.5000 1 180.00 ! sb_ot 2021, from CG2DC1 CG2DC1 CG2DC2 CG2DC2 CG2DC1 CG2DC1 CG2DC2 CG2DC1 2.0000 2 0.00 ! sb_ot 2021, from CG2DC1 CG2DC1 CG2DC2 CG2DC2 CG2DC1 CG2DC1 CG2DC2 CG2DC1 1.0000 3 0.00 ! sb_ot 2021, from CG2DC1 CG2DC1 CG2DC2 CG2DC2 CG2DC1 CG2DC1 CG2DC2 CG2DC2 0.5000 1 180.00 ! RETINOL HEP3, 1,3,5-heptatriene CG2DC1 CG2DC1 CG2DC2 CG2DC2 2.00 2 0.00 ! RETINOL HEP3, 1,3,5-heptatriene CG2DC1 CG2DC1 CG2DC2 CG2DC2 1.00 3 0.00 ! RETINOL HEP3, 1,3,5-heptatriene CG2DC1 CG2DC1 CG2DC2 CG2DC3 0.5000 1 180.00 ! RETINOL HEP3, 1,3,5-heptatriene CG2DC1 CG2DC1 CG2DC2 CG2DC3 2.00 2 0.00 ! RETINOL HEP3, 1,3,5-heptatriene CG2DC1 CG2DC1 CG2DC2 CG2DC3 1.00 3 0.00 ! RETINOL HEP3, 1,3,5-heptatriene CG2DC1 CG2DC1 CG2DC2 CG2O5 0.7660 1 180.00 ! TQQ, by ac_aa CG2DC1 CG2DC1 CG2DC2 CG2O5 3.4011 2 0.00 ! TQQ, by ac_aa CG2DC1 CG2DC1 CG2DC2 CG2O5 0.9925 3 0.00 ! TQQ, by ac_aa CG2DC1 CG2DC1 CG2DC2 CG301 0.9000 1 0.00 ! RETINOL MECH CG2DC1 CG2DC1 CG2DC2 CG301 2.1000 2 180.00 ! RETINOL MECH CG2DC1 CG2DC1 CG2DC2 CG301 0.2200 3 0.00 ! RETINOL MECH CG2DC1 CG2DC1 CG2DC2 CG301 0.2500 5 180.00 ! RETINOL MECH CG2DC1 CG2DC1 CG2DC2 CG301 0.1000 6 0.00 ! RETINOL MECH CG2DC1 CG2DC1 CG2DC2 CG331 1.1000 1 180.00 ! RETINOL DMP2, 2-methyl-1,3-pentadiene CG2DC1 CG2DC1 CG2DC2 CG331 0.7000 2 180.00 ! RETINOL DMP2, 2-methyl-1,3-pentadiene CG2DC1 CG2DC1 CG2DC2 NG2D1 0.4780 1 0.00 ! TQQ, by ac_aa CG2DC1 CG2DC1 CG2DC2 NG2D1 2.2128 2 180.00 ! TQQ, by ac_aa CG2DC1 CG2DC1 CG2DC2 NG2D1 0.9332 3 0.00 ! TQQ, by ac_aa CG2DC1 CG2DC1 CG2DC2 NG2D1 0.8297 4 0.00 ! TQQ, by ac_aa CG2DC1 CG2DC1 CG2DC2 HGA4 1.00 2 180.00 ! RETINOL 13DB, 1,3-Butadiene CG2DC2 CG2DC1 CG2DC2 CG2DC2 0.5000 1 180.00 ! sb_ot 2021, from CG2DC1 CG2DC1 CG2DC2 CG2DC2 CG2DC2 CG2DC1 CG2DC2 CG2DC2 2.0000 2 0.00 ! sb_ot 2021, from CG2DC1 CG2DC1 CG2DC2 CG2DC2 CG2DC2 CG2DC1 CG2DC2 CG2DC2 1.0000 3 0.00 ! sb_ot 2021, from CG2DC1 CG2DC1 CG2DC2 CG2DC2 CG2DC2 CG2DC1 CG2DC2 HGA4 1.7511 2 180.00 ! CR8D, by ac_aa CG2DC3 CG2DC1 CG2DC2 CG2D2O 1.5000 1 180.00 ! MOBU, 1-Methoxy-1,3-butadiene, xxwy CG2DC3 CG2DC1 CG2DC2 CG2D2O 1.00 2 180.00 ! MOBU, 1-Methoxy-1,3-butadiene, xxwy CG2DC3 CG2DC1 CG2DC2 CG2D2O 1.5000 3 0.00 ! MOBU, 1-Methoxy-1,3-butadiene, xxwy CG2DC3 CG2DC1 CG2DC2 CG2DC2 0.5000 1 180.00 ! RETINOL HEP3, 1,3,5-heptatriene CG2DC3 CG2DC1 CG2DC2 CG2DC2 2.00 2 0.00 ! RETINOL HEP3, 1,3,5-heptatriene CG2DC3 CG2DC1 CG2DC2 CG2DC2 1.00 3 0.00 ! RETINOL HEP3, 1,3,5-heptatriene CG2DC3 CG2DC1 CG2DC2 CG2DC3 0.4000 1 180.00 ! RETINOL 13DB, 1,3-Butadiene CG2DC3 CG2DC1 CG2DC2 CG2DC3 0.4000 2 180.00 ! RETINOL 13DB, 1,3-Butadiene CG2DC3 CG2DC1 CG2DC2 CG2DC3 1.3000 3 0.00 ! RETINOL 13DB, 1,3-Butadiene CG2DC3 CG2DC1 CG2DC2 CG301 0.9000 1 0.00 ! RETINOL MECH CG2DC3 CG2DC1 CG2DC2 CG301 2.1000 2 180.00 ! RETINOL MECH CG2DC3 CG2DC1 CG2DC2 CG301 0.2200 3 0.00 ! RETINOL MECH CG2DC3 CG2DC1 CG2DC2 CG301 0.2500 5 180.00 ! RETINOL MECH CG2DC3 CG2DC1 CG2DC2 CG301 0.1000 6 0.00 ! RETINOL MECH CG2DC3 CG2DC1 CG2DC2 CG331 1.1000 1 180.00 ! RETINOL DMB1, 2-methyl-1,3-butadiene CG2DC3 CG2DC1 CG2DC2 CG331 0.7000 2 180.00 ! RETINOL DMB1, 2-methyl-1,3-butadiene CG2DC3 CG2DC1 CG2DC2 NG2P1 0.5000 1 0.00 ! RETINOL SCH3, Schiff's base, protonated CG2DC3 CG2DC1 CG2DC2 NG2P1 2.2000 2 180.00 ! RETINOL SCH3, Schiff's base, protonated CG2DC3 CG2DC1 CG2DC2 NG2P1 1.1000 3 0.00 ! RETINOL SCH3, Schiff's base, protonated CG2DC3 CG2DC1 CG2DC2 NG2P1 0.6000 4 0.00 ! RETINOL SCH3, Schiff's base, protonated CG2DC3 CG2DC1 CG2DC2 HGA4 1.00 2 180.00 ! RETINOL 13DB, 1,3-Butadiene CG2DC3 CG2DC1 CG2DC2 HGR52 1.00 2 180.00 ! RETINOL SCH3, Schiff's base, protonated CG2O5 CG2DC1 CG2DC2 CG2DC2 0.7660 1 180.00 ! TQQ, by ac_aa CG2O5 CG2DC1 CG2DC2 CG2DC2 3.4011 2 0.00 ! TQQ, by ac_aa CG2O5 CG2DC1 CG2DC2 CG2DC2 0.9925 3 0.00 ! TQQ, by ac_aa CG2O5 CG2DC1 CG2DC2 HGA4 1.0154 2 180.00 ! sb_ot 2021, from CG2O5 CG2DC2 CG2DC1 HGA4 CG301 CG2DC1 CG2DC2 CG2DC2 0.9000 1 0.00 ! RETINOL MECH CG301 CG2DC1 CG2DC2 CG2DC2 2.1000 2 180.00 ! RETINOL MECH CG301 CG2DC1 CG2DC2 CG2DC2 0.2200 3 0.00 ! RETINOL MECH CG301 CG2DC1 CG2DC2 CG2DC2 0.2500 5 180.00 ! RETINOL MECH CG301 CG2DC1 CG2DC2 CG2DC2 0.1000 6 0.00 ! RETINOL MECH CG301 CG2DC1 CG2DC2 CG2DC3 0.9000 1 0.00 ! RETINOL MECH CG301 CG2DC1 CG2DC2 CG2DC3 2.1000 2 180.00 ! RETINOL MECH CG301 CG2DC1 CG2DC2 CG2DC3 0.2200 3 0.00 ! RETINOL MECH CG301 CG2DC1 CG2DC2 CG2DC3 0.2500 5 180.00 ! RETINOL MECH CG301 CG2DC1 CG2DC2 CG2DC3 0.1000 6 0.00 ! RETINOL MECH CG301 CG2DC1 CG2DC2 HGA4 1.00 2 180.00 ! RETINOL MECH CG331 CG2DC1 CG2DC2 CG2DC2 1.1000 1 180.00 ! RETINOL DMP2, 2-methyl-1,3-pentadiene CG331 CG2DC1 CG2DC2 CG2DC2 0.7000 2 180.00 ! RETINOL DMP2, 2-methyl-1,3-pentadiene CG331 CG2DC1 CG2DC2 CG2DC3 1.1000 1 180.00 ! RETINOL DMB1, 2-methyl-1,3-butadiene CG331 CG2DC1 CG2DC2 CG2DC3 0.7000 2 180.00 ! RETINOL DMB1, 2-methyl-1,3-butadiene CG331 CG2DC1 CG2DC2 HGA4 1.00 2 180.00 ! RETINOL DMB1, 2-methyl-1,3-butadiene NG2D1 CG2DC1 CG2DC2 CG2DC2 0.4780 1 0.00 ! TQQ, by ac_aa NG2D1 CG2DC1 CG2DC2 CG2DC2 2.2128 2 180.00 ! TQQ, by ac_aa NG2D1 CG2DC1 CG2DC2 CG2DC2 0.9332 3 0.00 ! TQQ, by ac_aa NG2D1 CG2DC1 CG2DC2 CG2DC2 0.8297 4 0.00 ! TQQ, by ac_aa NG2D1 CG2DC1 CG2DC2 HGA4 0.9013 2 180.00 ! sb_ot 2021, from NG2D1 CG2DC2 CG2DC1 HGA4 NG2P1 CG2DC1 CG2DC2 CG2DC3 0.5000 1 0.00 ! RETINOL SCH3, Schiff's base, protonated NG2P1 CG2DC1 CG2DC2 CG2DC3 2.2000 2 180.00 ! RETINOL SCH3, Schiff's base, protonated NG2P1 CG2DC1 CG2DC2 CG2DC3 1.1000 3 0.00 ! RETINOL SCH3, Schiff's base, protonated NG2P1 CG2DC1 CG2DC2 CG2DC3 0.6000 4 0.00 ! RETINOL SCH3, Schiff's base, protonated NG2P1 CG2DC1 CG2DC2 HGA4 1.00 2 180.00 ! RETINOL SCH3, Schiff's base, protonated HGA4 CG2DC1 CG2DC2 CG2D2O 1.00 2 180.00 ! PY02, 2h-pyran; re-initialized from MOBU, 1-Methoxy-1,3-butadiene; xxwy HGA4 CG2DC1 CG2DC2 CG2DC1 1.7511 2 180.00 ! CR8D, by ac_aa HGA4 CG2DC1 CG2DC2 CG2DC2 1.00 2 180.00 ! RETINOL 13DB, 1,3-Butadiene HGA4 CG2DC1 CG2DC2 CG2DC3 1.00 2 180.00 ! RETINOL 13DB, 1,3-Butadiene HGA4 CG2DC1 CG2DC2 CG2O5 1.0154 2 180.00 ! sb_ot 2021, from CG2O5 CG2DC2 CG2DC1 HGA4 HGA4 CG2DC1 CG2DC2 CG301 1.00 2 180.00 ! RETINOL MECH HGA4 CG2DC1 CG2DC2 CG331 1.00 2 180.00 ! RETINOL DMB1, 2-methyl-1,3-butadiene HGA4 CG2DC1 CG2DC2 NG2D1 0.9013 2 180.00 ! sb_ot 2021, from NG2D1 CG2DC2 CG2DC1 HGA4 HGA4 CG2DC1 CG2DC2 NG2P1 1.00 2 180.00 ! RETINOL SCH3, Schiff's base, protonated HGA4 CG2DC1 CG2DC2 HGA4 0.00 2 180.00 ! RETINOL 13DB, 1,3-Butadiene HGA4 CG2DC1 CG2DC2 HGR52 0.00 2 180.00 ! RETINOL SCH3, Schiff's base, protonated HGR52 CG2DC1 CG2DC2 CG2DC3 1.00 2 180.00 ! RETINOL SCH3, Schiff's base, protonated HGR52 CG2DC1 CG2DC2 HGA4 0.00 2 180.00 ! RETINOL SCH3, Schiff's base, protonated CG2DC2 CG2DC1 CG2DC3 HGA5 5.00 2 180.00 ! RETINOL 13DB, 1,3-Butadiene CG2O3 CG2DC1 CG2DC3 HGA5 4.2000 2 180.00 ! RETINOL PRAC CG2O4 CG2DC1 CG2DC3 HGA5 3.2000 2 180.00 ! RETINOL PRAL unmodified CG2O5 CG2DC1 CG2DC3 HGA5 3.2000 2 180.00 ! BEON, butenone; from PRAL, acrolein; mcs CG2R51 CG2DC1 CG2DC3 HGA5 3.5000 2 180.00 ! from CG2R61 CG2DC1 CG2DC3 HGA5, PENALTY= 8.5 SWG CG2R61 CG2DC1 CG2DC3 HGA5 3.5000 2 180.00 ! STYR, styrene, xxwy & oashi CG321 CG2DC1 CG2DC3 HGA5 5.2000 2 180.00 ! from CG331 CG2DC1 CG2DC3 HGA5, PENALTY= 0.9 2NP CG331 CG2DC1 CG2DC3 HGA5 5.2000 2 180.00 ! RETINOL DMB1, 2-methyl-1,3-butadiene HGA4 CG2DC1 CG2DC3 HGA5 5.2000 2 180.00 ! RETINOL HEP3, 1,3,5-heptatriene CG2D1O CG2DC1 CG2O1 NG2D1 6.0313 2 0.00 ! ABSB, amide base, sr CG2D1O CG2DC1 CG2O1 NG2S2 1.1000 1 180.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95 CG2D1O CG2DC1 CG2O1 NG2S2 1.9500 2 180.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95 CG2D1O CG2DC1 CG2O1 OG2D1 0.3000 1 0.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95 CG2D1O CG2DC1 CG2O1 OG2D1 1.9500 2 180.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95 CG2DC1 CG2DC1 CG2O1 NG2S1 0.7000 1 0.00 ! RETINOL CROT CG2DC1 CG2DC1 CG2O1 NG2S1 1.2000 2 180.00 ! RETINOL CROT CG2DC1 CG2DC1 CG2O1 NG2S1 0.1000 3 0.00 ! RETINOL CROT CG2DC1 CG2DC1 CG2O1 NG2S1 0.1500 4 0.00 ! RETINOL CROT CG2DC1 CG2DC1 CG2O1 OG2D1 0.7000 1 180.00 ! RETINOL CROT CG2DC1 CG2DC1 CG2O1 OG2D1 1.2000 2 180.00 ! RETINOL CROT CG2DC1 CG2DC1 CG2O1 OG2D1 0.1000 3 180.00 ! RETINOL CROT CG2DC1 CG2DC1 CG2O1 OG2D1 0.2000 4 0.00 ! RETINOL CROT CG321 CG2DC1 CG2O1 NG2S2 0.5000 2 180.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95 CG321 CG2DC1 CG2O1 NG2S2 0.3500 3 180.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95 CG321 CG2DC1 CG2O1 NG2S2 0.4000 6 0.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95 CG321 CG2DC1 CG2O1 OG2D1 1.00 2 180.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95 CG321 CG2DC1 CG2O1 OG2D1 1.00 3 0.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95 CG321 CG2DC1 CG2O1 OG2D1 0.4000 6 0.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95 HGA4 CG2DC1 CG2O1 NG2D1 0.3000 3 180.00 ! ABSB, amide base, sr HGA4 CG2DC1 CG2O1 NG2S1 0.3000 3 180.00 ! RETINOL CROT HGA4 CG2DC1 CG2O1 OG2D1 0.3000 3 180.00 ! RETINOL CROT CG2D1O CG2DC1 CG2O2 OG2D1 6.8277 2 180.00 ! DYAP, by ac_aa CG2D1O CG2DC1 CG2O2 OG311 1.1436 2 180.00 ! DYAP, by ac_aa HGA4 CG2DC1 CG2O2 OG2D1 0.0000 2 180.00 ! from HGA4 CG2DC1 CG2O5 OG2D3, PENALTY= 10.5 DYA HGA4 CG2DC1 CG2O2 OG311 0.2589 2 180.00 ! DYAP, by ac_aa CG2D1O CG2DC1 CG2O3 OG2D2 1.3000 2 180.00 ! from CG2DC1 CG2DC1 CG2O3 OG2D2, PENALTY= 3.5 DYA CG2DC1 CG2DC1 CG2O3 OG2D2 1.3000 2 180.00 ! RETINOL PRAC CG2DC3 CG2DC1 CG2O3 OG2D2 1.3000 2 180.00 ! RETINOL PRAC CG321 CG2DC1 CG2O3 OG2D2 0.0703 2 0.00 ! 2NP, by ac_aa CG321 CG2DC1 CG2O3 OG2D2 1.4086 3 0.00 ! 2NP, by ac_aa CG321 CG2DC1 CG2O3 OG2D2 0.0011 6 180.00 ! 2NP, by ac_aa CG331 CG2DC1 CG2O3 OG2D2 0.9676 2 180.00 ! KPI, by ac_aa CG331 CG2DC1 CG2O3 OG2D2 1.6382 3 0.00 ! KPI, by ac_aa CG331 CG2DC1 CG2O3 OG2D2 0.0001 6 0.00 ! KPI, by ac_aa NG2D1 CG2DC1 CG2O3 OG2D2 0.4982 2 0.00 ! MCL, by ac_aa HGA4 CG2DC1 CG2O3 OG2D2 0.00 2 180.00 ! RETINOL PRAC CG2DC1 CG2DC1 CG2O4 OG2D1 1.00 2 180.00 ! RETINOL PRAL unmodified CG2DC1 CG2DC1 CG2O4 HGR52 3.2000 2 180.00 ! RETINOL PRAL unmodified CG2DC3 CG2DC1 CG2O4 OG2D1 1.00 2 180.00 ! RETINOL PRAL unmodified CG2DC3 CG2DC1 CG2O4 HGR52 3.2000 2 180.00 ! RETINOL PRAL unmodified HGA4 CG2DC1 CG2O4 OG2D1 0.00 2 180.00 ! RETINOL PRAL unmodified HGA4 CG2DC1 CG2O4 HGR52 0.00 2 180.00 ! RETINOL PRAL unmodified CG2D1O CG2DC1 CG2O5 CG2DC1 3.2850 2 180.00 ! TPQ, by ac_aa CG2D1O CG2DC1 CG2O5 OG2D3 1.4000 2 180.00 ! from CG2DC3 CG2DC1 CG2O5 OG2D3, PENALTY= 5.5 TPQ TPQP CG2DC1 CG2DC1 CG2O5 CG2D1O 0.2011 2 180.00 ! TPQ, by ac_aa CG2DC1 CG2DC1 CG2O5 CG2DC1 1.0109 2 180.00 ! TPQ, by ac_aa CG2DC1 CG2DC1 CG2O5 CG2O5 0.0125 2 180.00 ! TRQ, by ac_aa CG2DC1 CG2DC1 CG2O5 OG2D3 1.4000 2 180.00 ! from CG2DC3 CG2DC1 CG2O5 OG2D3, PENALTY= 3.5 TPQ TPQP TRQ CG2DC2 CG2DC1 CG2O5 CG2R51 1.0847 2 180.00 ! sb_ot 2021, from CG2DC1 CG2DC2 CG2O5 CG2R51 CG2DC2 CG2DC1 CG2O5 OG2D3 1.4000 2 180.00 ! sb_ot 2021, from CG2DC1 CG2DC1 CG2O5 OG2D3 CG2DC3 CG2DC1 CG2O5 CG331 1.4000 2 180.00 ! BEON, butenone, kevo CG2DC3 CG2DC1 CG2O5 OG2D3 1.4000 2 180.00 ! BEON, butenone, kevo CG321 CG2DC1 CG2O5 CG2DC1 0.0012 2 180.00 ! TPQ, by ac_aa CG321 CG2DC1 CG2O5 OG2D3 0.9041 2 180.00 ! TPQ, by ac_aa CG331 CG2DC1 CG2O5 CG2DC1 0.0012 2 180.00 ! TPQ, by ac_aa CG331 CG2DC1 CG2O5 OG2D3 0.9041 2 180.00 ! TPQ, by ac_aa NG2D1 CG2DC1 CG2O5 CG2R51 0.0016 2 180.00 ! sb_ot 2021, from NG2D1 CG2DC2 CG2O5 CG2R51 NG2D1 CG2DC1 CG2O5 OG2D3 0.0111 2 180.00 ! sb_ot 2021, from NG2D1 CG2DC2 CG2O5 OG2D3 HGA4 CG2DC1 CG2O5 CG2D1O 2.3575 2 180.00 ! TPQ, by ac_aa HGA4 CG2DC1 CG2O5 CG2DC1 3.0981 2 180.00 ! TPQ, by ac_aa HGA4 CG2DC1 CG2O5 CG2O5 0.0525 2 180.00 ! TRQ, by ac_aa HGA4 CG2DC1 CG2O5 CG331 0.00 2 180.00 ! BEON, butenone, from PRAL, acrolein; mcs HGA4 CG2DC1 CG2O5 OG2D3 0.00 2 180.00 ! BEON, butenone, from PRAL, acrolein; mcs CG251O CG2DC1 CG2R51 CG2R51 0.0503 1 180.00 ! from CG2R51 CG2R51 CG2DC1 CG2DC3, SWG CG251O CG2DC1 CG2R51 CG2R51 0.7718 2 180.00 ! from CG2R51 CG2R51 CG2DC1 CG2DC3, SWG CG251O CG2DC1 CG2R51 CG2R51 0.4345 4 0.00 ! from CG2R51 CG2R51 CG2DC1 CG2DC3, SWG CG251O CG2DC1 CG2R51 CG2RC0 0.4019 2 180.00 ! from CG2RC0 CG2R51 CG2DC1 CG2DC3, SWG CG2DC1 CG2DC1 CG2R51 CG2R51 0.7600 2 180.00 ! TRQ, by ac_aa CG2DC1 CG2DC1 CG2R51 NG2R50 1.9911 1 180.00 ! from CG2DC3 CG2DC1 CG2R51 NG2R50, CR8D CG2DC1 CG2DC1 CG2R51 NG2R50 1.3259 2 180.00 ! from CG2DC3 CG2DC1 CG2R51 NG2R50, CR8D CG2DC1 CG2DC1 CG2R51 NG2R50 0.1046 4 0.00 ! from CG2DC3 CG2DC1 CG2R51 NG2R50, CR8D CG2DC3 CG2DC1 CG2R51 CG2R51 0.0503 1 180.00 ! CR8D, by ac_aa CG2DC3 CG2DC1 CG2R51 CG2R51 0.7718 2 180.00 ! CR8D, by ac_aa CG2DC3 CG2DC1 CG2R51 CG2R51 0.4345 4 0.00 ! CR8D, by ac_aa CG2DC3 CG2DC1 CG2R51 CG2RC0 0.4019 2 180.00 ! SWG, by ac_aa CG2DC3 CG2DC1 CG2R51 NG2R50 1.9911 1 180.00 ! CR8D, by ac_aa CG2DC3 CG2DC1 CG2R51 NG2R50 1.3259 2 180.00 ! CR8D, by ac_aa CG2DC3 CG2DC1 CG2R51 NG2R50 0.1046 4 0.00 ! CR8D, by ac_aa HGA4 CG2DC1 CG2R51 CG2R51 0.8346 2 180.00 ! TRQ, by ac_aa HGA4 CG2DC1 CG2R51 CG2RC0 0.5934 2 180.00 ! SWG, by ac_aa HGA4 CG2DC1 CG2R51 NG2R50 0.0055 2 180.00 ! CR8D, by ac_aa CG321 CG2DC1 CG2R53 NG2R50 0.5016 2 180.00 ! from NG2R50 CG2R53 CG2DC1 CG331, CRQ CG321 CG2DC1 CG2R53 NG2R50 0.4507 3 180.00 ! from NG2R50 CG2R53 CG2DC1 CG331, CRQ CG321 CG2DC1 CG2R53 NG2R50 0.0954 6 0.00 ! from NG2R50 CG2R53 CG2DC1 CG331, CRQ CG321 CG2DC1 CG2R53 NG2R51 0.9539 2 180.00 ! from NG2R51 CG2R53 CG2DC1 CG331, CRQ CG321 CG2DC1 CG2R53 NG2R51 0.6267 4 0.00 ! from NG2R51 CG2R53 CG2DC1 CG331, CRQ CG331 CG2DC1 CG2R53 NG2R50 0.5016 2 180.00 ! NRQ, by ac_aa CG331 CG2DC1 CG2R53 NG2R50 0.4507 3 180.00 ! NRQ, by ac_aa CG331 CG2DC1 CG2R53 NG2R50 0.0954 6 0.00 ! NRQ, by ac_aa CG331 CG2DC1 CG2R53 NG2R51 0.9539 2 180.00 ! NRQ, by ac_aa CG331 CG2DC1 CG2R53 NG2R51 0.6267 4 0.00 ! NRQ, by ac_aa NG2D1 CG2DC1 CG2R53 NG2R50 3.5999 2 180.00 ! NRQ, by ac_aa NG2D1 CG2DC1 CG2R53 NG2R51 1.7827 2 180.00 ! NRQ, by ac_aa CG251O CG2DC1 CG2R61 CG2R61 1.9716 2 180.00 ! XYG, by ac_aa CG251O CG2DC1 CG2R61 CG2R61 0.0166 4 180.00 ! XYG, by ac_aa CG2DC1 CG2DC1 CG2R61 CG2R61 0.7500 2 180.00 ! from CG2DC3 CG2DC1 CG2R61 CG2R61, PENALTY= 3.5 STYA CG2DC1 CG2DC1 CG2R61 CG2R61 0.1900 4 0.00 ! from CG2DC3 CG2DC1 CG2R61 CG2R61, PENALTY= 3.5 STYA CG2DC3 CG2DC1 CG2R61 CG2R61 0.7500 2 180.00 ! STYR, styrene, xxwy & oashi CG2DC3 CG2DC1 CG2R61 CG2R61 0.1900 4 0.00 ! STYR, styrene, xxwy & oashi NG2D1 CG2DC1 CG2R61 CG2R61 1.6000 2 180.00 ! HDZ1b, hydrazone model cmpd 1b, kevo HGA4 CG2DC1 CG2R61 CG2R61 0.6000 2 180.00 ! HDZ1b, hydrazone model cmpd 1b, kevo CG2DC1 CG2DC1 CG301 CG321 0.5000 2 0.00 ! RETINOL TMCH CG2DC1 CG2DC1 CG301 CG321 0.3000 3 0.00 ! RETINOL TMCH CG2DC1 CG2DC1 CG301 CG331 0.5000 2 0.00 ! RETINOL TMCH CG2DC1 CG2DC1 CG301 CG331 0.4000 3 0.00 ! RETINOL TMCH CG2DC2 CG2DC1 CG301 CG321 0.3000 3 0.00 ! RETINOL MECH CG2DC2 CG2DC1 CG301 CG331 0.3000 3 0.00 ! RETINOL MECH CG2D1O CG2DC1 CG321 CG2D1 0.00 3 180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 1.0 3 180 but that's unlikely ==> re-optimize CG2D1O CG2DC1 CG321 HGA2 0.00 3 180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 1.0 3 180 but that's unlikely ==> re-optimize CG2DC1 CG2DC1 CG321 CG321 0.5000 2 0.00 ! RETINOL TMCH CG2DC1 CG2DC1 CG321 CG321 0.3000 3 0.00 ! RETINOL TMCH CG2DC1 CG2DC1 CG321 CG331 0.5000 2 0.00 ! from CG2DC1 CG2DC1 CG321 CG321, penalty= 0.9 TPQ TPQP CG2DC1 CG2DC1 CG321 CG331 0.3000 3 0.00 ! from CG2DC1 CG2DC1 CG321 CG321, penalty= 0.9 TPQ TPQP CG2DC1 CG2DC1 CG321 OG311 1.9000 1 180.00 ! RETINOL PROL CG2DC1 CG2DC1 CG321 OG311 0.4000 2 180.00 ! RETINOL PROL CG2DC1 CG2DC1 CG321 OG311 0.6000 3 180.00 ! RETINOL PROL CG2DC1 CG2DC1 CG321 OG3R60 0.7000 3 0.00 ! PY02, 2h-pyran CG2DC1 CG2DC1 CG321 HGA2 0.0300 3 0.00 ! RETINOL PROL CG2DC3 CG2DC1 CG321 CG321 0.5000 2 0.00 ! from CG2DC1 CG2DC1 CG321 CG321, PENALTY= 4 2NP CG2DC3 CG2DC1 CG321 CG321 0.3000 3 0.00 ! from CG2DC1 CG2DC1 CG321 CG321, PENALTY= 4 2NP CG2DC3 CG2DC1 CG321 HGA2 0.0300 3 0.00 ! from CG2DC1 CG2DC1 CG321 HGA2, PENALTY= 4 2NP CG2O1 CG2DC1 CG321 CG2D1 0.00 3 0.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 1.0 3 180 but that's unlikely ==> re-optimize CG2O1 CG2DC1 CG321 HGA2 0.00 3 0.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 1.0 3 180 but that's unlikely ==> re-optimize CG2O3 CG2DC1 CG321 CG321 0.6710 1 0.00 ! 2NP, by ac_aa CG2O3 CG2DC1 CG321 CG321 2.2481 3 0.00 ! 2NP, by ac_aa CG2O3 CG2DC1 CG321 HGA2 0.0000 3 0.00 ! from CG2O1 CG2DC1 CG321 HGA2, PENALTY= 7.5 2NP CG2O5 CG2DC1 CG321 CG331 0.9108 1 0.00 ! TPQ, by ac_aa CG2O5 CG2DC1 CG321 CG331 0.6689 2 0.00 ! TPQ, by ac_aa CG2O5 CG2DC1 CG321 CG331 1.7455 3 0.00 ! TPQ, by ac_aa CG2O5 CG2DC1 CG321 HGA2 0.0000 3 0.00 ! from CG2O1 CG2DC1 CG321 HGA2, PENALTY= 3 TPQ TPQP CG2R53 CG2DC1 CG321 CG321 0.1900 3 0.00 ! from CG331 CG2DC1 CG321 CG321, NRQ CG2R53 CG2DC1 CG321 HGA2 0.6022 3 180.00 ! from HGA3 CG331 CG2DC1 CG2R53, CRQ CG331 CG2DC1 CG321 CG321 0.1900 3 0.00 ! RETINOL TMCH CG331 CG2DC1 CG321 HGA2 0.1900 3 0.00 ! RETINOL TMCH NG2D1 CG2DC1 CG321 CG321 0.0603 2 0.00 ! NRQ, by ac_aa1 NG2D1 CG2DC1 CG321 CG321 0.4727 3 0.00 ! NRQ, by ac_aa1 NG2D1 CG2DC1 CG321 HGA2 0.3860 3 180.00 ! from HGA3 CG331 CG2DC1 NG2D1, CRQ HGA4 CG2DC1 CG321 OG311 0.2000 3 0.00 ! RETINOL PROL HGA4 CG2DC1 CG321 OG3R60 0.2000 3 0.00 ! PY02, 2h-pyran; re-initialized from PROL, 3-propenol; kevo HGA4 CG2DC1 CG321 HGA2 0.2000 3 0.00 ! RETINOL PROL CG2DC1 CG2DC1 CG324 HGA2 0.0300 3 0.00 ! from CG2DC1 CG2DC1 CG321 HGA2, PENALTY= 1 LYR HGA4 CG2DC1 CG324 HGA2 0.2000 3 0.00 ! from HGA4 CG2DC1 CG321 HGA2, PENALTY= 1 LYR CG251O CG2DC1 CG331 HGA3 0.2666 3 180.00 ! NRQ, by ac_aa CG2D1O CG2DC1 CG331 HGA3 0.3000 3 180.00 ! from CG2DC1 CG2DC1 CG331 HGA3, penalty= 3.5, sm071 CG2DC1 CG2DC1 CG331 HGA3 0.3000 3 180.00 ! RETINOL BTE2, 2-butene @@@@@ Kenno: 0 --> 180 to fix minimum @@@@@ CG2DC2 CG2DC1 CG331 HGA3 0.3000 3 180.00 ! RETINOL DMB1, 2-methyl-1,3-butadiene CG2DC3 CG2DC1 CG331 HGA3 0.3000 3 0.00 ! RETINOL DMP2, 2-methyl-1,3-pentadiene CG2O3 CG2DC1 CG331 HGA3 0.3456 3 180.00 ! KPI, by ac_aa CG2R53 CG2DC1 CG331 HGA3 0.6022 3 180.00 ! NRQ, by ac_aa CG321 CG2DC1 CG331 HGA3 0.1600 3 0.00 ! RETINOL MECH CG331 CG2DC1 CG331 HGA3 0.3000 3 0.00 ! RETINOL DMP1, 4-methyl-1,3-pentadiene NG2D1 CG2DC1 CG331 HGA3 0.3860 3 180.00 ! MCL, by ac_aa HGA4 CG2DC1 CG331 HGA3 0.00 3 0.00 ! RETINOL BTE2, 2-butene @@@@@ Kenno: 0.3 --> 0.0 to fix planarity around CG2DCx @@@@@ CG2DC2 CG2DC1 NG2D1 HGP1 11.9186 2 180.00 ! sb_ot 2021, from HGP1 NG2D1 CG2DC2 CG2DC CG2O3 CG2DC1 NG2D1 CG321 4.9370 2 180.00 ! MCL, by ac_aa CG2O3 CG2DC1 NG2D1 CG331 4.8960 2 180.00 ! KPI, by ac_aa CG2O5 CG2DC1 NG2D1 HGP1 11.1779 2 180.00 ! sb_ot 2021, from HGP1 NG2D1 CG2DC2 CG2O5 CG2R53 CG2DC1 NG2D1 CG2O1 9.0360 2 180.00 ! NRQ, by ac_aa CG2R61 CG2DC1 NG2D1 CG321 1.4584 2 180.00 ! IT1P, by ac_aa CG2R61 CG2DC1 NG2D1 CG331 9.7661 2 180.00 ! LLPP, by ac_aa CG2R61 CG2DC1 NG2D1 NG2S1 12.00 2 180.00 ! HDZ2, hydrazone model cmpd 2 CG321 CG2DC1 NG2D1 CG2O1 6.6486 1 0.00 ! NRQ, by ac_aa1 CG321 CG2DC1 NG2D1 CG2O1 5.1386 2 180.00 ! NRQ, by ac_aa1 CG331 CG2DC1 NG2D1 CG2O1 5.9486 1 0.00 ! NRQ, by ac_aa CG331 CG2DC1 NG2D1 CG2O1 6.6224 2 180.00 ! NRQ, by ac_aa CG331 CG2DC1 NG2D1 CG321 9.2266 2 180.00 ! MCL, by ac_aa CG331 CG2DC1 NG2D1 CG331 7.9516 2 180.00 ! KPI, by ac_aa HGA4 CG2DC1 NG2D1 CG321 3.6835 2 180.00 ! IT1P, by ac_aa HGA4 CG2DC1 NG2D1 CG331 4.3966 2 180.00 ! LLPP, by ac_aa HGA4 CG2DC1 NG2D1 NG2S1 4.00 2 180.00 ! HDZ2, hydrazone model cmpd 2 CG2DC2 CG2DC1 NG2P1 CG334 7.00 2 180.00 ! RETINOL SCH3, Schiff's base, protonated CG2DC2 CG2DC1 NG2P1 HGP2 5.00 2 180.00 ! RETINOL SCH3, Schiff's base, protonated CG2O3 CG2DC1 NG2P1 CG324 4.4264 2 180.00 ! from CG2O3 CG2DC1 NG2P1 CG334, KPI CG331 CG2DC1 NG2P1 CG324 4.0628 2 180.00 ! from CG331 CG2DC1 NG2P1 CG334, KPI HGR52 CG2DC1 NG2P1 CG334 8.5000 2 180.00 ! RETINOL SCH2, Schiff's base, protonated HGR52 CG2DC1 NG2P1 HGP2 5.00 2 180.00 ! RETINOL SCH2, Schiff's base, protonated CG2DC1 CG2DC2 CG2DC2 CG2DC1 0.5600 1 180.00 ! RETINOL HEP3, 1,3,5-heptatriene CG2DC1 CG2DC2 CG2DC2 CG2DC1 7.00 2 180.00 ! RETINOL HEP3, 1,3,5-heptatriene CG2DC1 CG2DC2 CG2DC2 CG2O1 0.5600 1 180.00 ! RETINOL FRET CG2DC1 CG2DC2 CG2DC2 CG2O1 7.00 2 180.00 ! RETINOL FRET CG2DC1 CG2DC2 CG2DC2 CG2O3 0.5600 1 180.00 ! RETINOL PRAC CG2DC1 CG2DC2 CG2DC2 CG2O3 7.00 2 180.00 ! RETINOL PRAC CG2DC1 CG2DC2 CG2DC2 CG2O4 0.5600 1 180.00 ! RETINOL RTAL unmodified CG2DC1 CG2DC2 CG2DC2 CG2O4 7.00 2 180.00 ! RETINOL RTAL unmodified CG2DC1 CG2DC2 CG2DC2 CG2O5 0.5600 1 180.00 ! sb_ot 2021, from CG2DC2 CG2DC1 CG2DC1 CG2O4 CG2DC1 CG2DC2 CG2DC2 CG2O5 7.0000 2 180.00 ! sb_ot 2021, from CG2DC2 CG2DC1 CG2DC1 CG2O4 CG2DC1 CG2DC2 CG2DC2 CG2R51 0.6243 1 180.00 ! TQQ, by ac_aa CG2DC1 CG2DC2 CG2DC2 CG2R51 6.9432 2 180.00 ! TQQ, by ac_aa CG2DC1 CG2DC2 CG2DC2 CG321 0.5600 1 180.00 ! RETINOL MECH CG2DC1 CG2DC2 CG2DC2 CG321 7.00 2 180.00 ! RETINOL MECH CG2DC1 CG2DC2 CG2DC2 CG331 0.5600 1 180.00 ! RETINOL 13DP, 1,3-Pentadiene CG2DC1 CG2DC2 CG2DC2 CG331 7.00 2 180.00 ! RETINOL 13DP, 1,3-Pentadiene CG2DC1 CG2DC2 CG2DC2 HGA4 5.2000 2 180.00 ! RETINOL 13DB, 1,3-Butadiene CG2O1 CG2DC2 CG2DC2 CG331 0.5600 1 180.00 ! RETINOL CROT CG2O1 CG2DC2 CG2DC2 CG331 7.00 2 180.00 ! RETINOL CROT CG2O1 CG2DC2 CG2DC2 HGA4 5.1963 2 180.00 ! KCR, by ac_aa CG2O3 CG2DC2 CG2DC2 CG331 0.5600 1 180.00 ! RETINOL PRAC CG2O3 CG2DC2 CG2DC2 CG331 7.00 2 180.00 ! RETINOL PRAC CG2O4 CG2DC2 CG2DC2 CG331 0.5600 1 180.00 ! RETINOL RTAL CG2O4 CG2DC2 CG2DC2 CG331 7.00 2 180.00 ! RETINOL RTAL Kenno: 0.5 -> 7.0 for the sake of transferability CG2O5 CG2DC2 CG2DC2 CG2O5 0.5600 1 180.00 ! TPQ, by ac_aa CG2O5 CG2DC2 CG2DC2 CG2O5 0.2032 2 180.00 ! TPQ, by ac_aa CG2O5 CG2DC2 CG2DC2 CG2R51 1.6848 2 180.00 ! TRQ, by ac_aa CG2O5 CG2DC2 CG2DC2 CG321 0.5600 1 180.00 ! from CG2O4 CG2DC1 CG2DC1 CG331, PENALTY= 1.4 TPQ TPQP CG2O5 CG2DC2 CG2DC2 CG321 7.0000 2 180.00 ! from CG2O4 CG2DC1 CG2DC1 CG331, PENALTY= 1.4 TPQ TPQP CG2O5 CG2DC2 CG2DC2 HGA4 1.0845 2 180.00 ! TPQ, by ac_aa CG2R51 CG2DC2 CG2DC2 HGA4 5.2705 2 180.00 ! TRQ, by ac_aa CG2R61 CG2DC2 CG2DC2 CG321 0.5605 1 180.00 ! from CG2R61 CG2DC1 CG2DC1 CG331, STYA CG2R61 CG2DC2 CG2DC2 CG321 6.9692 2 180.00 ! from CG2R61 CG2DC1 CG2DC1 CG331, STYA CG2R61 CG2DC2 CG2DC2 CG331 0.5605 1 180.00 ! STYA, by ac_aa CG2R61 CG2DC2 CG2DC2 CG331 6.9692 2 180.00 ! STYA, by ac_aa CG2R61 CG2DC2 CG2DC2 HGA4 5.1988 2 180.00 ! STYA, by ac_aa CG301 CG2DC2 CG2DC2 CG321 10.00 2 180.00 ! RETINOL TMCH CG301 CG2DC2 CG2DC2 CG331 10.00 2 180.00 ! RETINOL MECH CG321 CG2DC2 CG2DC2 CG331 10.00 2 180.00 ! RETINOL BTE2, 2-butene CG321 CG2DC2 CG2DC2 HGA4 5.2000 2 180.00 ! PY02, 2h-pyran; re-initialized from BTE2, 2-butene; kevo CG331 CG2DC2 CG2DC2 HGA4 5.2000 2 180.00 ! RETINOL BTE2, 2-butene HGA4 CG2DC2 CG2DC2 HGA4 5.2000 2 180.00 ! RETINOL BTE2, 2-butene CG2DC1 CG2DC2 CG2DC3 HGA5 5.00 2 180.00 ! RETINOL 13DB, 1,3-Butadiene CG2O3 CG2DC2 CG2DC3 HGA5 4.2000 2 180.00 ! RETINOL PRAC CG2O4 CG2DC2 CG2DC3 HGA5 3.2000 2 180.00 ! RETINOL PRAL unmodified CG2O5 CG2DC2 CG2DC3 HGA5 3.2000 2 180.00 ! BEON, butenone; from PRAL, acrolein; mcs CG2R51 CG2DC2 CG2DC3 HGA5 3.5000 2 180.00 ! from CG2R61 CG2DC1 CG2DC3 HGA5, PENALTY= 8.5 SWG CG2R61 CG2DC2 CG2DC3 HGA5 3.5000 2 180.00 ! STYR, styrene, xxwy & oashi CG321 CG2DC2 CG2DC3 HGA5 5.2000 2 180.00 ! from CG331 CG2DC1 CG2DC3 HGA5, PENALTY= 0.9 2NP CG331 CG2DC2 CG2DC3 HGA5 5.2000 2 180.00 ! RETINOL DMB1, 2-methyl-1,3-butadiene HGA4 CG2DC2 CG2DC3 HGA5 5.2000 2 180.00 ! RETINOL HEP3, 1,3,5-heptatriene CG2D2O CG2DC2 CG2O1 NG2D1 6.0313 2 0.00 ! ABSB, amide base, sr CG2D2O CG2DC2 CG2O1 NG2S2 1.1000 1 180.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95 CG2D2O CG2DC2 CG2O1 NG2S2 1.9500 2 180.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95 CG2D2O CG2DC2 CG2O1 OG2D1 0.3000 1 0.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95 CG2D2O CG2DC2 CG2O1 OG2D1 1.9500 2 180.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95 CG2DC2 CG2DC2 CG2O1 NG2S1 0.7000 1 0.00 ! RETINOL CROT CG2DC2 CG2DC2 CG2O1 NG2S1 1.2000 2 180.00 ! RETINOL CROT CG2DC2 CG2DC2 CG2O1 NG2S1 0.1000 3 0.00 ! RETINOL CROT CG2DC2 CG2DC2 CG2O1 NG2S1 0.1500 4 0.00 ! RETINOL CROT CG2DC2 CG2DC2 CG2O1 OG2D1 0.7000 1 180.00 ! RETINOL CROT CG2DC2 CG2DC2 CG2O1 OG2D1 1.2000 2 180.00 ! RETINOL CROT CG2DC2 CG2DC2 CG2O1 OG2D1 0.1000 3 180.00 ! RETINOL CROT CG2DC2 CG2DC2 CG2O1 OG2D1 0.2000 4 0.00 ! RETINOL CROT CG321 CG2DC2 CG2O1 NG2S2 0.5000 2 180.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95 CG321 CG2DC2 CG2O1 NG2S2 0.3500 3 180.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95 CG321 CG2DC2 CG2O1 NG2S2 0.4000 6 0.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95 CG321 CG2DC2 CG2O1 OG2D1 1.00 2 180.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95 CG321 CG2DC2 CG2O1 OG2D1 1.00 3 0.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95 CG321 CG2DC2 CG2O1 OG2D1 0.4000 6 0.00 ! NICH; Kenno: reverted to nadh, jjp1,adm jr. 4/95 HGA4 CG2DC2 CG2O1 NG2D1 0.3000 3 180.00 ! ABSB, amide base, sr HGA4 CG2DC2 CG2O1 NG2S1 0.3000 3 180.00 ! RETINOL CROT HGA4 CG2DC2 CG2O1 OG2D1 0.3000 3 180.00 ! RETINOL CROT CG2D2O CG2DC2 CG2O2 OG2D1 6.8277 2 180.00 ! DYAP, by ac_aa CG2D2O CG2DC2 CG2O2 OG311 1.1436 2 180.00 ! DYAP, by ac_aa HGA4 CG2DC2 CG2O2 OG2D1 0.0000 2 180.00 ! from HGA4 CG2DC1 CG2O5 OG2D3, PENALTY= 10.5 DYA HGA4 CG2DC2 CG2O2 OG311 0.2589 2 180.00 ! DYAP, by ac_aa CG2D2O CG2DC2 CG2O3 OG2D2 1.3000 2 180.00 ! from CG2DC1 CG2DC1 CG2O3 OG2D2, PENALTY= 3.5 DYA CG2DC2 CG2DC2 CG2O3 OG2D2 1.3000 2 180.00 ! RETINOL PRAC CG2DC3 CG2DC2 CG2O3 OG2D2 1.3000 2 180.00 ! RETINOL PRAC CG321 CG2DC2 CG2O3 OG2D2 0.0703 2 0.00 ! 2NP, by ac_aa CG321 CG2DC2 CG2O3 OG2D2 1.4086 3 0.00 ! 2NP, by ac_aa CG321 CG2DC2 CG2O3 OG2D2 0.0011 6 180.00 ! 2NP, by ac_aa CG331 CG2DC2 CG2O3 OG2D2 0.9676 2 180.00 ! KPI, by ac_aa CG331 CG2DC2 CG2O3 OG2D2 1.6382 3 0.00 ! KPI, by ac_aa CG331 CG2DC2 CG2O3 OG2D2 0.0001 6 0.00 ! KPI, by ac_aa NG2D1 CG2DC2 CG2O3 OG2D2 0.4982 2 0.00 ! MCL, by ac_aa HGA4 CG2DC2 CG2O3 OG2D2 0.00 2 180.00 ! RETINOL PRAC CG2DC2 CG2DC2 CG2O4 OG2D1 1.00 2 180.00 ! RETINOL PRAL unmodified CG2DC2 CG2DC2 CG2O4 HGR52 3.2000 2 180.00 ! RETINOL PRAL unmodified CG2DC3 CG2DC2 CG2O4 OG2D1 1.00 2 180.00 ! RETINOL PRAL unmodified CG2DC3 CG2DC2 CG2O4 HGR52 3.2000 2 180.00 ! RETINOL PRAL unmodified HGA4 CG2DC2 CG2O4 OG2D1 0.00 2 180.00 ! RETINOL PRAL unmodified HGA4 CG2DC2 CG2O4 HGR52 0.00 2 180.00 ! RETINOL PRAL unmodified CG2D2O CG2DC2 CG2O5 CG2DC2 3.2850 2 180.00 ! TPQ, by ac_aa CG2D2O CG2DC2 CG2O5 OG2D3 1.4000 2 180.00 ! from CG2DC3 CG2DC1 CG2O5 OG2D3, PENALTY= 5.5 TPQ TPQP CG2DC1 CG2DC2 CG2O5 CG2R51 1.0847 2 180.00 ! sb_ot 2021, from CG2DC1 CG2DC2 CG2O5 CG2R51 CG2DC1 CG2DC2 CG2O5 OG2D3 1.4000 2 180.00 ! sb_ot 2021, from CG2DC1 CG2DC1 CG2O5 OG2D3 CG2DC2 CG2DC2 CG2O5 CG2D2O 0.2011 2 180.00 ! TPQ, by ac_aa CG2DC2 CG2DC2 CG2O5 CG2DC2 1.0109 2 180.00 ! TPQ, by ac_aa CG2DC2 CG2DC2 CG2O5 CG2O5 0.0125 2 180.00 ! TRQ, by ac_aa CG2DC2 CG2DC2 CG2O5 OG2D3 1.4000 2 180.00 ! from CG2DC3 CG2DC1 CG2O5 OG2D3, PENALTY= 3.5 TPQ TPQP TRQ CG2DC3 CG2DC2 CG2O5 CG331 1.4000 2 180.00 ! BEON, butenone, kevo CG2DC3 CG2DC2 CG2O5 OG2D3 1.4000 2 180.00 ! BEON, butenone, kevo CG321 CG2DC2 CG2O5 CG2DC2 0.0012 2 180.00 ! TPQ, by ac_aa CG321 CG2DC2 CG2O5 OG2D3 0.9041 2 180.00 ! TPQ, by ac_aa CG331 CG2DC2 CG2O5 CG2DC2 0.0012 2 180.00 ! TPQ, by ac_aa CG331 CG2DC2 CG2O5 OG2D3 0.9041 2 180.00 ! TPQ, by ac_aa NG2D1 CG2DC2 CG2O5 CG2R51 0.0016 2 180.00 ! sb_ot 2021, from NG2D1 CG2DC2 CG2O5 CG2R51 NG2D1 CG2DC2 CG2O5 OG2D3 0.0111 2 180.00 ! sb_ot 2021, from NG2D1 CG2DC2 CG2O5 OG2D3 HGA4 CG2DC2 CG2O5 CG2D2O 2.3575 2 180.00 ! TPQ, by ac_aa HGA4 CG2DC2 CG2O5 CG2DC2 3.0981 2 180.00 ! TPQ, by ac_aa HGA4 CG2DC2 CG2O5 CG2O5 0.0525 2 180.00 ! TRQ, by ac_aa HGA4 CG2DC2 CG2O5 CG331 0.00 2 180.00 ! BEON, butenone, from PRAL, acrolein; mcs HGA4 CG2DC2 CG2O5 OG2D3 0.00 2 180.00 ! BEON, butenone, from PRAL, acrolein; mcs CG252O CG2DC2 CG2R51 CG2R51 0.0503 1 180.00 ! from CG2R51 CG2R51 CG2DC1 CG2DC3, SWG CG252O CG2DC2 CG2R51 CG2R51 0.7718 2 180.00 ! from CG2R51 CG2R51 CG2DC1 CG2DC3, SWG CG252O CG2DC2 CG2R51 CG2R51 0.4345 4 0.00 ! from CG2R51 CG2R51 CG2DC1 CG2DC3, SWG CG252O CG2DC2 CG2R51 CG2RC0 0.4019 2 180.00 ! from CG2RC0 CG2R51 CG2DC1 CG2DC3, SWG CG2DC2 CG2DC2 CG2R51 CG2R51 0.7600 2 180.00 ! TRQ, by ac_aa CG2DC2 CG2DC2 CG2R51 NG2R50 1.9911 1 180.00 ! from CG2DC3 CG2DC1 CG2R51 NG2R50, CR8D CG2DC2 CG2DC2 CG2R51 NG2R50 1.3259 2 180.00 ! from CG2DC3 CG2DC1 CG2R51 NG2R50, CR8D CG2DC2 CG2DC2 CG2R51 NG2R50 0.1046 4 0.00 ! from CG2DC3 CG2DC1 CG2R51 NG2R50, CR8D CG2DC3 CG2DC2 CG2R51 CG2R51 0.0503 1 180.00 ! CR8D, by ac_aa CG2DC3 CG2DC2 CG2R51 CG2R51 0.7718 2 180.00 ! CR8D, by ac_aa CG2DC3 CG2DC2 CG2R51 CG2R51 0.4345 4 0.00 ! CR8D, by ac_aa CG2DC3 CG2DC2 CG2R51 CG2RC0 0.4019 2 180.00 ! SWG, by ac_aa CG2DC3 CG2DC2 CG2R51 NG2R50 1.9911 1 180.00 ! CR8D, by ac_aa CG2DC3 CG2DC2 CG2R51 NG2R50 1.3259 2 180.00 ! CR8D, by ac_aa CG2DC3 CG2DC2 CG2R51 NG2R50 0.1046 4 0.00 ! CR8D, by ac_aa HGA4 CG2DC2 CG2R51 CG2R51 0.8346 2 180.00 ! TRQ, by ac_aa HGA4 CG2DC2 CG2R51 CG2RC0 0.5934 2 180.00 ! SWG, by ac_aa HGA4 CG2DC2 CG2R51 NG2R50 0.0055 2 180.00 ! CR8D, by ac_aa CG321 CG2DC2 CG2R53 NG2R50 0.5016 2 180.00 ! from NG2R50 CG2R53 CG2DC1 CG331, CRQ CG321 CG2DC2 CG2R53 NG2R50 0.4507 3 180.00 ! from NG2R50 CG2R53 CG2DC1 CG331, CRQ CG321 CG2DC2 CG2R53 NG2R50 0.0954 6 0.00 ! from NG2R50 CG2R53 CG2DC1 CG331, CRQ CG321 CG2DC2 CG2R53 NG2R51 0.9539 2 180.00 ! from NG2R51 CG2R53 CG2DC1 CG331, CRQ CG321 CG2DC2 CG2R53 NG2R51 0.6267 4 0.00 ! from NG2R51 CG2R53 CG2DC1 CG331, CRQ CG331 CG2DC2 CG2R53 NG2R50 0.5016 2 180.00 ! NRQ, by ac_aa CG331 CG2DC2 CG2R53 NG2R50 0.4507 3 180.00 ! NRQ, by ac_aa CG331 CG2DC2 CG2R53 NG2R50 0.0954 6 0.00 ! NRQ, by ac_aa CG331 CG2DC2 CG2R53 NG2R51 0.9539 2 180.00 ! NRQ, by ac_aa CG331 CG2DC2 CG2R53 NG2R51 0.6267 4 0.00 ! NRQ, by ac_aa NG2D1 CG2DC2 CG2R53 NG2R50 3.5999 2 180.00 ! NRQ, by ac_aa NG2D1 CG2DC2 CG2R53 NG2R51 1.7827 2 180.00 ! NRQ, by ac_aa CG252O CG2DC2 CG2R61 CG2R61 1.9716 2 180.00 ! XYG, by ac_aa CG252O CG2DC2 CG2R61 CG2R61 0.0166 4 180.00 ! XYG, by ac_aa CG2DC2 CG2DC2 CG2R61 CG2R61 0.7500 2 180.00 ! from CG2DC3 CG2DC1 CG2R61 CG2R61, PENALTY= 3.5 STYA CG2DC2 CG2DC2 CG2R61 CG2R61 0.1900 4 0.00 ! from CG2DC3 CG2DC1 CG2R61 CG2R61, PENALTY= 3.5 STYA CG2DC3 CG2DC2 CG2R61 CG2R61 0.7500 2 180.00 ! STYR, styrene, xxwy & oashi CG2DC3 CG2DC2 CG2R61 CG2R61 0.1900 4 0.00 ! STYR, styrene, xxwy & oashi NG2D1 CG2DC2 CG2R61 CG2R61 1.6000 2 180.00 ! HDZ1b, hydrazone model cmpd 1b, kevo HGA4 CG2DC2 CG2R61 CG2R61 0.6000 2 180.00 ! HDZ1b, hydrazone model cmpd 1b, kevo CG2DC1 CG2DC2 CG301 CG321 0.3000 3 0.00 ! RETINOL MECH CG2DC1 CG2DC2 CG301 CG331 0.3000 3 0.00 ! RETINOL MECH CG2DC2 CG2DC2 CG301 CG321 0.5000 2 0.00 ! RETINOL TMCH CG2DC2 CG2DC2 CG301 CG321 0.3000 3 0.00 ! RETINOL TMCH CG2DC2 CG2DC2 CG301 CG331 0.5000 2 0.00 ! RETINOL TMCH CG2DC2 CG2DC2 CG301 CG331 0.4000 3 0.00 ! RETINOL TMCH CG2D2O CG2DC2 CG321 CG2D1 0.00 3 180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 1.0 3 180 but that's unlikely ==> re-optimize CG2D2O CG2DC2 CG321 HGA2 0.00 3 180.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 1.0 3 180 but that's unlikely ==> re-optimize CG2DC2 CG2DC2 CG321 CG321 0.5000 2 0.00 ! RETINOL TMCH CG2DC2 CG2DC2 CG321 CG321 0.3000 3 0.00 ! RETINOL TMCH CG2DC2 CG2DC2 CG321 CG331 0.5000 2 0.00 ! from CG2DC1 CG2DC1 CG321 CG321, penalty= 0.9 TPQ TPQP CG2DC2 CG2DC2 CG321 CG331 0.3000 3 0.00 ! from CG2DC1 CG2DC1 CG321 CG321, penalty= 0.9 TPQ TPQP CG2DC2 CG2DC2 CG321 OG311 1.9000 1 180.00 ! RETINOL PROL CG2DC2 CG2DC2 CG321 OG311 0.4000 2 180.00 ! RETINOL PROL CG2DC2 CG2DC2 CG321 OG311 0.6000 3 180.00 ! RETINOL PROL CG2DC2 CG2DC2 CG321 OG3R60 0.7000 3 0.00 ! PY02, 2h-pyran CG2DC2 CG2DC2 CG321 HGA2 0.0300 3 0.00 ! RETINOL PROL CG2DC3 CG2DC2 CG321 CG321 0.5000 2 0.00 ! from CG2DC1 CG2DC1 CG321 CG321, PENALTY= 4 2NP CG2DC3 CG2DC2 CG321 CG321 0.3000 3 0.00 ! from CG2DC1 CG2DC1 CG321 CG321, PENALTY= 4 2NP CG2DC3 CG2DC2 CG321 HGA2 0.0300 3 0.00 ! from CG2DC1 CG2DC1 CG321 HGA2, PENALTY= 4 2NP CG2O1 CG2DC2 CG321 CG2D1 0.00 3 0.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 1.0 3 180 but that's unlikely ==> re-optimize CG2O1 CG2DC2 CG321 HGA2 0.00 3 0.00 ! NICH; Kenno: nad/ppi, jjp1/adm jr. 7/95 says 1.0 3 180 but that's unlikely ==> re-optimize CG2O3 CG2DC2 CG321 CG321 0.6710 1 0.00 ! 2NP, by ac_aa CG2O3 CG2DC2 CG321 CG321 2.2481 3 0.00 ! 2NP, by ac_aa CG2O3 CG2DC2 CG321 HGA2 0.0000 3 0.00 ! from CG2O1 CG2DC1 CG321 HGA2, PENALTY= 7.5 2NP CG2O5 CG2DC2 CG321 CG331 0.9108 1 0.00 ! TPQ, by ac_aa CG2O5 CG2DC2 CG321 CG331 0.6689 2 0.00 ! TPQ, by ac_aa CG2O5 CG2DC2 CG321 CG331 1.7455 3 0.00 ! TPQ, by ac_aa CG2O5 CG2DC2 CG321 HGA2 0.0000 3 0.00 ! from CG2O1 CG2DC1 CG321 HGA2, PENALTY= 3 TPQ TPQP CG2R53 CG2DC2 CG321 CG321 0.1900 3 0.00 ! from CG331 CG2DC1 CG321 CG321, NRQ CG2R53 CG2DC2 CG321 HGA2 0.6022 3 180.00 ! from HGA3 CG331 CG2DC1 CG2R53, CRQ CG331 CG2DC2 CG321 CG321 0.1900 3 0.00 ! RETINOL TMCH CG331 CG2DC2 CG321 HGA2 0.1900 3 0.00 ! RETINOL TMCH NG2D1 CG2DC2 CG321 CG321 0.0603 2 0.00 ! NRQ, by ac_aa1 NG2D1 CG2DC2 CG321 CG321 0.4727 3 0.00 ! NRQ, by ac_aa1 NG2D1 CG2DC2 CG321 HGA2 0.3860 3 180.00 ! from HGA3 CG331 CG2DC1 NG2D1, CRQ HGA4 CG2DC2 CG321 OG311 0.2000 3 0.00 ! RETINOL PROL HGA4 CG2DC2 CG321 OG3R60 0.2000 3 0.00 ! PY02, 2h-pyran; re-initialized from PROL, 3-propenol; kevo HGA4 CG2DC2 CG321 HGA2 0.2000 3 0.00 ! RETINOL PROL CG2DC2 CG2DC2 CG324 HGA2 0.0300 3 0.00 ! from CG2DC1 CG2DC1 CG321 HGA2, PENALTY= 1 LYR HGA4 CG2DC2 CG324 HGA2 0.2000 3 0.00 ! from HGA4 CG2DC1 CG321 HGA2, PENALTY= 1 LYR CG252O CG2DC2 CG331 HGA3 0.2666 3 180.00 ! NRQ, by ac_aa CG2D2O CG2DC2 CG331 HGA3 0.3000 3 180.00 ! from CG2DC1 CG2DC1 CG331 HGA3, penalty= 3.5, sm071 CG2DC1 CG2DC2 CG331 HGA3 0.3000 3 180.00 ! RETINOL DMB1, 2-methyl-1,3-butadiene CG2DC2 CG2DC2 CG331 HGA3 0.3000 3 180.00 ! RETINOL BTE2, 2-butene @@@@@ Kenno: 0 --> 180 to fix minimum @@@@@ CG2DC3 CG2DC2 CG331 HGA3 0.3000 3 0.00 ! RETINOL DMP2, 2-methyl-1,3-pentadiene CG2O3 CG2DC2 CG331 HGA3 0.3456 3 180.00 ! KPI, by ac_aa CG2R53 CG2DC2 CG331 HGA3 0.6022 3 180.00 ! NRQ, by ac_aa CG321 CG2DC2 CG331 HGA3 0.1600 3 0.00 ! RETINOL MECH CG331 CG2DC2 CG331 HGA3 0.3000 3 0.00 ! RETINOL DMP1, 4-methyl-1,3-pentadiene NG2D1 CG2DC2 CG331 HGA3 0.3860 3 180.00 ! MCL, by ac_aa HGA4 CG2DC2 CG331 HGA3 0.00 3 0.00 ! RETINOL BTE2, 2-butene @@@@@ Kenno: 0.3 --> 0.0 to fix planarity around CG2DCx @@@@@ CG2DC1 CG2DC2 NG2D1 HGP1 11.9186 2 180.00 ! sb_ot 2021, from HGP1 NG2D1 CG2DC2 CG2DC CG2O3 CG2DC2 NG2D1 CG321 4.9370 2 180.00 ! MCL, by ac_aa CG2O3 CG2DC2 NG2D1 CG331 4.8960 2 180.00 ! KPI, by ac_aa CG2O5 CG2DC2 NG2D1 HGP1 11.1779 2 180.00 ! sb_ot 2021, from HGP1 NG2D1 CG2DC2 CG2O5 CG2R53 CG2DC2 NG2D1 CG2O1 9.0360 2 180.00 ! NRQ, by ac_aa CG2R61 CG2DC2 NG2D1 CG321 1.4584 2 180.00 ! IT1P, by ac_aa CG2R61 CG2DC2 NG2D1 CG331 9.7661 2 180.00 ! LLPP, by ac_aa CG2R61 CG2DC2 NG2D1 NG2S1 12.00 2 180.00 ! HDZ2, hydrazone model cmpd 2 CG321 CG2DC2 NG2D1 CG2O1 6.6486 1 0.00 ! NRQ, by ac_aa1 CG321 CG2DC2 NG2D1 CG2O1 5.1386 2 180.00 ! NRQ, by ac_aa1 CG331 CG2DC2 NG2D1 CG2O1 5.9486 1 0.00 ! NRQ, by ac_aa CG331 CG2DC2 NG2D1 CG2O1 6.6224 2 180.00 ! NRQ, by ac_aa CG331 CG2DC2 NG2D1 CG321 9.2266 2 180.00 ! MCL, by ac_aa CG331 CG2DC2 NG2D1 CG331 7.9516 2 180.00 ! KPI, by ac_aa HGA4 CG2DC2 NG2D1 CG321 3.6835 2 180.00 ! IT1P, by ac_aa HGA4 CG2DC2 NG2D1 CG331 4.3966 2 180.00 ! LLPP, by ac_aa HGA4 CG2DC2 NG2D1 NG2S1 4.00 2 180.00 ! HDZ2, hydrazone model cmpd 2 CG2DC1 CG2DC2 NG2P1 CG334 7.00 2 180.00 ! RETINOL SCH3, Schiff's base, protonated CG2DC1 CG2DC2 NG2P1 HGP2 5.00 2 180.00 ! RETINOL SCH3, Schiff's base, protonated CG2O3 CG2DC2 NG2P1 CG324 4.4264 2 180.00 ! from CG2O3 CG2DC1 NG2P1 CG334, KPI CG331 CG2DC2 NG2P1 CG324 4.0628 2 180.00 ! from CG331 CG2DC1 NG2P1 CG334, KPI HGR52 CG2DC2 NG2P1 CG334 8.5000 2 180.00 ! RETINOL SCH2, Schiff's base, protonated HGR52 CG2DC2 NG2P1 HGP2 5.00 2 180.00 ! RETINOL SCH2, Schiff's base, protonated NG311 CG2N1 NG2D1 HGP1 5.2000 2 180.00 ! MGU2, methylguanidine2 NG321 CG2N1 NG2D1 CG331 6.5000 2 180.00 ! MGU1, methylguanidine NG321 CG2N1 NG2D1 OG301 2.2773 2 180.00 ! GGB, by ac_aa NG321 CG2N1 NG2D1 HGP1 5.2000 2 180.00 ! MGU2, methylguanidine2 NG2P1 CG2N1 NG2P1 CG314 2.2500 2 180.00 ! from NG2P1 CG2N1 NG2P1 CG324, PENALTY= 0.6 AGM NG2P1 CG2N1 NG2P1 CG324 2.2500 2 180.00 ! PROT 9.0->2.25 GUANIDINIUM (KK) NG2P1 CG2N1 NG2P1 CG334 2.2500 2 180.00 ! PROT 9.0->2.25 GUANIDINIUM (KK) NG2P1 CG2N1 NG2P1 OG301 3.9070 2 180.00 ! GGBP, by ac_aa NG2P1 CG2N1 NG2P1 HGP2 2.2500 2 180.00 ! PROT 9.0->2.25 GUANIDINIUM (KK) NG2D1 CG2N1 NG311 CG331 0.5000 2 180.00 ! MGU2, methylguanidine2 NG2D1 CG2N1 NG311 HGPAM1 2.8000 2 180.00 ! MGU2, methylguanidine2 kevo: 3 --> 2 (counteracting forces). May benefit optimization. NG321 CG2N1 NG311 CG331 0.5000 2 180.00 ! MGU2, methylguanidine2 NG321 CG2N1 NG311 HGPAM1 2.8000 2 180.00 ! MGU2, methylguanidine2 kevo: 3 --> 2 (counteracting forces). May benefit optimization. NG2D1 CG2N1 NG321 HGPAM2 0.2000 2 180.00 ! MGU1, methylguanidine; MGU2, methylguanidine2 kevo: new. Needs to be further optimized. NG2D1 CG2N1 NG321 HGPAM2 0.1500 6 0.00 ! MGU1, methylguanidine; MGU2, methylguanidine2 kevo: new. Needs to be further optimized. NG311 CG2N1 NG321 HGPAM2 0.2000 2 180.00 ! MGU2, methylguanidine2 kevo: new. Needs to be further optimized. NG311 CG2N1 NG321 HGPAM2 0.1500 6 0.00 ! MGU2, methylguanidine2 kevo: new. Needs to be further optimized. NG321 CG2N1 NG321 HGPAM2 0.2000 2 180.00 ! MGU1, methylguanidine kevo: new. Needs to be further optimized. NG321 CG2N1 NG321 HGPAM2 0.1500 6 0.00 ! MGU1, methylguanidine kevo: new. Needs to be further optimized. NG2P1 CG2N2 CG2R51 CG2R51 1.1500 2 180.00 ! RCG, yxu, RNA NG2P1 CG2N2 CG2R51 CG2R51 0.3100 4 0.00 ! RCG, yxu, RNA NG2P1 CG2N2 CG2R51 CG2RC0 1.1500 2 180.00 ! RCG, yxu, RNA NG2P1 CG2N2 CG2R51 CG2RC0 0.3100 4 0.00 ! RCG, yxu, RNA NG2P1 CG2N2 CG2R61 CG2R61 0.8200 2 180.00 ! BAMI, benzamidinium, sz (verified by pram) NG2P1 CG2N2 CG2R61 CG2R61 0.2900 4 0.00 ! BAMI, benzamidinium, sz (verified by pram) NG2P1 CG2N2 CG2R61 CG2R61 0.0900 6 0.00 ! BAMI, benzamidinium, sz (verified by pram) NG2P1 CG2N2 CG331 HGA3 0.2500 3 0.00 ! AMDN, amidinium amidinium, mp2 scan, pram NG2D1 CG2N2 NG2D1 CG2D1O 6.5727 2 180.00 ! ABSB, amide base, sr NG2D1 CG2N2 NG2D1 CG2D2O 6.5727 2 180.00 ! ABSB, amide base, sr NG2D1 CG2N2 NG2D1 CG2O1 5.4104 2 0.00 ! ABSB, amide base, sr NG321 CG2N2 NG2D1 CG321 6.5000 2 180.00 ! MT2A , from NG321 CG2N1 NG2D1 CG331, fylin SG311 CG2N2 NG2D1 CG2D1O 2.9944 1 180.00 ! ABSB, amide base, sr SG311 CG2N2 NG2D1 CG2D1O 2.6356 2 0.00 ! ABSB, amide base, sr SG311 CG2N2 NG2D1 CG2D1O 1.9933 3 180.00 ! ABSB, amide base, sr SG311 CG2N2 NG2D1 CG2D1O 0.8692 4 0.00 ! ABSB, amide base, sr SG311 CG2N2 NG2D1 CG2D1O 0.0662 5 180.00 ! ABSB, amide base, sr SG311 CG2N2 NG2D1 CG2D1O 1.4139 6 0.00 ! ABSB, amide base, sr SG311 CG2N2 NG2D1 CG2D2O 2.9944 1 180.00 ! ABSB, amide base, sr SG311 CG2N2 NG2D1 CG2D2O 2.6356 2 0.00 ! ABSB, amide base, sr SG311 CG2N2 NG2D1 CG2D2O 1.9933 3 180.00 ! ABSB, amide base, sr SG311 CG2N2 NG2D1 CG2D2O 0.8692 4 0.00 ! ABSB, amide base, sr SG311 CG2N2 NG2D1 CG2D2O 0.0662 5 180.00 ! ABSB, amide base, sr SG311 CG2N2 NG2D1 CG2D2O 1.4139 6 0.00 ! ABSB, amide base, sr SG311 CG2N2 NG2D1 CG2O1 5.5559 1 0.00 ! ABSB, amide base, sr SG311 CG2N2 NG2D1 CG2O1 5.1113 2 180.00 ! ABSB, amide base, sr SG311 CG2N2 NG2D1 CG2O1 3.9983 3 0.00 ! ABSB, amide base, sr SG311 CG2N2 NG2D1 CG2O1 1.0992 4 180.00 ! ABSB, amide base, sr SG311 CG2N2 NG2D1 CG2O1 2.6249 5 180.00 ! ABSB, amide base, sr SG311 CG2N2 NG2D1 CG2O1 1.9964 6 180.00 ! ABSB, amide base, sr SG311 CG2N2 NG2D1 CG321 2.3600 1 180.00 ! MT2A, fylin SG311 CG2N2 NG2D1 CG321 2.0800 2 180.00 ! MT2A, fylin SG311 CG2N2 NG2D1 CG321 0.0600 3 0.00 ! MT2A, fylin SG311 CG2N2 NG2D1 CG321 1.0700 4 180.00 ! MT2A, fylin SG311 CG2N2 NG2D1 CG321 0.2800 6 0.00 ! MT2A, fylin CG2R51 CG2N2 NG2P1 HGP2 2.00 2 180.00 ! RCG, from CG2R61 CG2N2 NG2P1 HGP2, yxu, RNA CG2R61 CG2N2 NG2P1 HGP2 2.00 2 180.00 ! BAMI, benzamidinium, mp2 scan, pram CG331 CG2N2 NG2P1 HGP2 3.5000 2 180.00 ! AMDN, amidinium, mp2 scan, pram NG2P1 CG2N2 NG2P1 HGP2 3.5000 2 180.00 ! AMDN, amidinium, mp2 scan, pram NG2D1 CG2N2 NG321 HGPAM2 0.2000 2 180.00 ! MT2A , from NG2D1 CG2N1 NG321 HGPAM2, fylin NG2D1 CG2N2 NG321 HGPAM2 0.1500 6 0.00 ! MT2A , from NG2D1 CG2N1 NG321 HGPAM2, fylin SG311 CG2N2 NG321 HGPAM2 0.0200 1 180.00 ! MT2A, fylin SG311 CG2N2 NG321 HGPAM2 2.8700 2 180.00 ! MT2A, fylin SG311 CG2N2 NG321 HGPAM2 0.1200 3 0.00 ! MT2A, fylin SG311 CG2N2 NG321 HGPAM2 0.2000 4 180.00 ! MT2A, fylin SG311 CG2N2 NG321 HGPAM2 0.2000 6 180.00 ! MT2A, fylin NG2D1 CG2N2 SG311 CG321 1.1200 2 180.00 ! DH3T, fylin NG2D1 CG2N2 SG311 CG331 1.1200 2 180.00 ! MT2A, fylin NG321 CG2N2 SG311 CG321 0.6400 1 180.00 ! DH3T, fylin NG321 CG2N2 SG311 CG321 1.1200 2 180.00 ! DH3T, fylin NG321 CG2N2 SG311 CG321 0.3300 4 0.00 ! DH3T, fylin NG321 CG2N2 SG311 CG331 0.6400 1 180.00 ! MT2A, fylin NG321 CG2N2 SG311 CG331 1.1200 2 180.00 ! MT2A, fylin NG321 CG2N2 SG311 CG331 0.3300 4 0.00 ! MT2A, fylin NG2S1 CG2O1 CG2R51 CG2R51 1.1000 2 180.00 ! INCA model for D3R, xxwy; updated to match with other yxu par in na_rna_modified.prm NG2S1 CG2O1 CG2R51 CG2R51 0.3000 4 0.00 ! INCA model for D3R, xxwy; updated to match with other yxu par in na_rna_modified.prm NG2S1 CG2O1 CG2R51 NG2R51 1.1000 2 180.00 ! INCA model for D3R, xxwy; updated to match with other yxu par in na_rna_modified.prm NG2S1 CG2O1 CG2R51 NG2R51 0.3000 4 0.00 ! INCA model for D3R, xxwy; updated to match with other yxu par in na_rna_modified.prm OG2D1 CG2O1 CG2R51 CG2R51 1.1000 2 180.00 ! INCA model for D3R, xxwy; updated to match with other yxu par in na_rna_modified.prm OG2D1 CG2O1 CG2R51 CG2R51 0.3000 4 0.00 ! INCA model for D3R, xxwy; updated to match with other yxu par in na_rna_modified.prm OG2D1 CG2O1 CG2R51 NG2R51 1.1000 2 180.00 ! INCA model for D3R, xxwy; updated to match with other yxu par in na_rna_modified.prm OG2D1 CG2O1 CG2R51 NG2R51 0.3000 4 0.00 ! INCA model for D3R, xxwy; updated to match with other yxu par in na_rna_modified.prm NG2D1 CG2O1 CG2R61 CG2R61 1.00 2 180.00 ! ABBM, amide base, sr NG2S1 CG2O1 CG2R61 CG2R61 1.00 2 180.00 ! HDZ2, hydrazone model cmpd 2 NG2S1 CG2O1 CG2R61 CG2R64 0.00 2 180.0 ! flavin NG2S1 CG2O1 CG2R61 CG2RC0 1.00 2 180.00 ! HDZ2, hydrazone model cmpd 2 NG2S1 CG2O1 CG2R61 NG2R60 1.62 2 180.0 ! flavin NG2S2 CG2O1 CG2R61 CG2R61 1.00 2 180.00 ! 3NAP, nicotinamide (PYRIDINE pyr-CONH2), yin OG2D1 CG2O1 CG2R61 CG2R61 1.00 2 180.00 ! 3NAP, nicotinamide (PYRIDINE pyr-CONH2), yin OG2D1 CG2O1 CG2R61 CG2R64 0.00 2 180.0 ! flavin OG2D1 CG2O1 CG2R61 CG2RC0 1.00 2 180.00 ! HDZ2, hydrazone model cmpd 2 OG2D1 CG2O1 CG2R61 NG2R60 1.94 2 180.0 ! flavin NG2S2 CG2O1 CG2R62 CG2R62 0.3500 1 180.00 ! NA nad/ppi, jjp1/adm jr. 7/95 NG2S2 CG2O1 CG2R62 CG2R62 0.6200 2 0.00 ! NA nad/ppi, jjp1/adm jr. 7/95 OG2D1 CG2O1 CG2R62 CG2R62 2.3800 2 180.00 ! NA nad/ppi, jjp1/adm jr. 7/95 NG2D1 CG2O1 CG311 CG331 3.3704 1 0.00 ! XYG, by ac_aa NG2D1 CG2O1 CG311 CG331 0.7918 2 0.00 ! XYG, by ac_aa NG2D1 CG2O1 CG311 NG2S1 5.1998 1 180.00 ! XYG, by ac_aa NG2D1 CG2O1 CG311 NG2S1 2.2045 2 180.00 ! XYG, by ac_aa NG2D1 CG2O1 CG311 HGA1 3.3555 1 180.00 ! XYG, by ac_aa NG2S0 CG2O1 CG311 CG311 0.00 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S0 CG2O1 CG311 CG321 0.00 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S0 CG2O1 CG311 CG323 0.00 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S0 CG2O1 CG311 CG331 0.00 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S0 CG2O1 CG311 NG2S1 0.4000 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S0 CG2O1 CG311 HGA1 0.00 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S1 CG2O1 CG311 CG2O3 0.0004 1 0.00 ! FGL, by ac_aa NG2S1 CG2O1 CG311 CG2O3 1.7685 2 0.00 ! FGL, by ac_aa NG2S1 CG2O1 CG311 CG2O3 1.0322 3 0.00 ! FGL, by ac_aa NG2S1 CG2O1 CG311 CG301 0.0000 1 0.00 ! from NG2S1 CG2O1 CG311 CG311, PENALTY= 1.2 4HH LYX NG2S1 CG2O1 CG311 CG311 0.00 1 0.00 ! PROT ala dipeptide, new C VDW Rmin, 4/10/93 (LK) NG2S1 CG2O1 CG311 CG321 0.00 1 0.00 ! PROT ala dipeptide, new C VDW Rmin, 4/10/93 (LK) NG2S1 CG2O1 CG311 CG323 0.00 1 0.00 ! PROT ala dipeptide, new C VDW Rmin, 4/10/93 (LK) NG2S1 CG2O1 CG311 CG331 0.00 1 0.00 ! PROT ala dipeptide, new C VDW Rmin, 4/10/93 (LK) NG2S1 CG2O1 CG311 NG2S0 0.6000 1 0.00 ! from NG2S1 CG2O1 CG311 NG2S1, PENALTY= 1 MAA NG2S1 CG2O1 CG311 NG2S1 0.6000 1 0.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93 NG2S1 CG2O1 CG311 OG311 2.5684 1 0.00 ! 4HH, by ac_aa NG2S1 CG2O1 CG311 OG311 0.4562 3 0.00 ! 4HH, by ac_aa NG2S1 CG2O1 CG311 SG311 1.2715 1 0.00 ! LYX, by ac_aa NG2S1 CG2O1 CG311 HGA1 0.00 1 0.00 ! PROT Alanine Dipeptide ab initio calc's (LK) NG2S2 CG2O1 CG311 CG311 0.00 1 0.00 ! PROT ala dipeptide, new C VDW Rmin, 4/10/93 (LK) NG2S2 CG2O1 CG311 CG321 0.00 1 0.00 ! PROT ala dipeptide, new C VDW Rmin, 4/10/93 (LK) NG2S2 CG2O1 CG311 CG323 0.00 1 0.00 ! PROT ala dipeptide, new C VDW Rmin, 4/10/93 (LK) NG2S2 CG2O1 CG311 CG331 0.00 1 0.00 ! PROT ala dipeptide, new C VDW Rmin, 4/10/93 (LK) NG2S2 CG2O1 CG311 NG2S1 0.6000 1 0.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93 NG2S2 CG2O1 CG311 OG311 1.8834 1 180.00 ! GHG, by ac_aa NG2S2 CG2O1 CG311 OG311 1.6971 2 0.00 ! GHG, by ac_aa NG2S2 CG2O1 CG311 OG311 0.9144 3 180.00 ! GHG, by ac_aa NG2S2 CG2O1 CG311 HGA1 0.00 1 0.00 ! PROT Alanine Dipeptide ab initio calc's (LK) OG2D1 CG2O1 CG311 CG2O3 0.0504 2 180.00 ! FGL, by ac_aa OG2D1 CG2O1 CG311 CG2O3 0.0473 3 180.00 ! FGL, by ac_aa OG2D1 CG2O1 CG311 CG301 1.4000 1 0.00 ! from OG2D1 CG2O1 CG311 CG311, PENALTY= 1.2 4HH LYX OG2D1 CG2O1 CG311 CG311 1.4000 1 0.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93c OG2D1 CG2O1 CG311 CG321 1.4000 1 0.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93c OG2D1 CG2O1 CG311 CG323 1.4000 1 0.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93c OG2D1 CG2O1 CG311 CG331 1.4000 1 0.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93c OG2D1 CG2O1 CG311 NG2S0 0.0000 1 0.00 ! from OG2D1 CG2O1 CG311 NG2S1, PENALTY= 1 MAA OG2D1 CG2O1 CG311 NG2S1 0.00 1 0.00 ! PROT Alanine Dipeptide ab initio calc's (LK) OG2D1 CG2O1 CG311 OG311 1.6799 2 180.00 ! 4HH, by ac_aa OG2D1 CG2O1 CG311 SG311 1.4188 1 0.00 ! LYX, by ac_aa OG2D1 CG2O1 CG311 HGA1 0.00 1 0.00 ! PROT Alanine Dipeptide ab initio calc's (LK) NG2S0 CG2O1 CG314 CG311 0.00 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S0 CG2O1 CG314 CG321 0.00 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S0 CG2O1 CG314 CG323 0.00 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S0 CG2O1 CG314 CG331 0.00 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S0 CG2O1 CG314 NG3P3 0.4000 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S0 CG2O1 CG314 HGA1 0.00 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S1 CG2O1 CG314 CG311 0.00 1 0.00 ! PROT ala dipeptide, new C VDW Rmin, 4/10/93 (LK) NG2S1 CG2O1 CG314 CG321 0.00 1 0.00 ! PROT ala dipeptide, new C VDW Rmin, 4/10/93 (LK) NG2S1 CG2O1 CG314 CG323 0.00 1 0.00 ! NOT OPTIMIZED! PROT ala dipeptide, new C VDW Rmin, 4/10/93 (LK) NG2S1 CG2O1 CG314 CG331 0.00 1 0.00 ! PROT ala dipeptide, new C VDW Rmin, 4/10/93 (LK) NG2S1 CG2O1 CG314 NG3P3 0.6000 1 0.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93 NG2S1 CG2O1 CG314 HGA1 0.00 1 0.00 ! PROT Alanine Dipeptide ab initio calc's (LK) NG2S2 CG2O1 CG314 CG311 0.00 1 0.00 ! PROT ala dipeptide, new C VDW Rmin, 4/10/93 (LK) NG2S2 CG2O1 CG314 CG321 0.00 1 0.00 ! PROT ala dipeptide, new C VDW Rmin, 4/10/93 (LK) NG2S2 CG2O1 CG314 CG323 0.00 1 0.00 ! PROT ala dipeptide, new C VDW Rmin, 4/10/93 (LK) NG2S2 CG2O1 CG314 CG331 0.00 1 0.00 ! PROT ala dipeptide, new C VDW Rmin, 4/10/93 (LK) NG2S2 CG2O1 CG314 NG3P0 0.6000 1 0.00 ! from NG2S2 CG2O1 CG314 NG3P3, PENALTY= 2.7 DDE DDEP NG2S2 CG2O1 CG314 NG3P3 0.6000 1 0.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93 NG2S2 CG2O1 CG314 HGA1 0.00 1 0.00 ! PROT Alanine Dipeptide ab initio calc's (LK) NG2S2 CG2O1 CG314 HGP5 0.2499 2 180.00 ! DDE, by ac_aa NG2S2 CG2O1 CG314 HGP5 0.4646 3 180.00 ! DDE, by ac_aa OG2D1 CG2O1 CG314 CG311 1.4000 1 0.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93c OG2D1 CG2O1 CG314 CG321 1.4000 1 0.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93c OG2D1 CG2O1 CG314 CG323 1.4000 1 0.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93c OG2D1 CG2O1 CG314 CG331 1.4000 1 0.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93c OG2D1 CG2O1 CG314 NG3P0 0.0000 1 0.00 ! from OG2D1 CG2O1 CG314 NG3P3, PENALTY= 2.7 DDE DDEP OG2D1 CG2O1 CG314 NG3P3 0.00 1 0.00 ! PROT Backbone parameter set made complete RLD 8/8/90 OG2D1 CG2O1 CG314 HGA1 0.00 1 0.00 ! PROT Alanine Dipeptide ab initio calc's (LK) OG2D1 CG2O1 CG314 HGP5 0.2645 2 180.00 ! DDE, by ac_aa NG2S0 CG2O1 CG321 CG331 1.5000 1 0.00 ! DMPR, dimethylpropanamide, mnoon NG2S0 CG2O1 CG321 NG2S1 0.4000 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S0 CG2O1 CG321 HGA2 0.00 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S1 CG2O1 CG321 CG311 0.0000 1 0.00 ! from NG2S1 CG2O1 CG321 CG321, PENALTY= 0.6 KHB NG2S1 CG2O1 CG321 CG321 0.00 1 0.00 ! PROT from NG2S1 CG2O1 CG311 CT2, for lactams, adm jr. NG2S1 CG2O1 CG321 CG331 0.0000 1 0.00 ! from NG2S1 CG2O1 CG321 CG321, PENALTY= 0.9 HGA PRK NG2S1 CG2O1 CG321 NG2R51 0.5854 1 0.00 ! XYG, by ac_aa NG2S1 CG2O1 CG321 NG2R53 0.6000 1 0.00 ! from NG2S1 CG2O1 CG321 NG2S1, penalty= 1 SUI NG2S1 CG2O1 CG321 NG2S0 0.6000 1 0.00 ! from NG2S1 CG2O1 CG321 NG2S1, PENALTY= 1 I4G NG2S1 CG2O1 CG321 NG2S1 0.6000 1 0.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93 NG2S1 CG2O1 CG321 SG311 1.7278 1 0.00 ! CYF, by ac_aa NG2S1 CG2O1 CG321 SG311 1.4577 2 0.00 ! CYF, by ac_aa NG2S1 CG2O1 CG321 SG311 3.0295 3 0.00 ! CYF, by ac_aa NG2S1 CG2O1 CG321 HGA1 0.00 1 0.00 ! PROT Alanine Dipeptide ab initio calc's (LK) NG2S1 CG2O1 CG321 HGA2 0.00 3 0.00 ! PROT, sp2-methyl, no torsion potential NG2S2 CG2O1 CG321 CG2R61 0.2100 1 180.00 ! acbz, yxu, RNA NG2S2 CG2O1 CG321 CG2R61 0.5500 3 0.00 ! acbz, yxu, RNA NG2S2 CG2O1 CG321 CG2R62 0.2100 1 180.00 ! BCU, from acbz, yxu, RNA NG2S2 CG2O1 CG321 CG2R62 0.5500 3 0.00 ! BCU, from acbz, yxu, RNA NG2S2 CG2O1 CG321 CG311 0.0500 6 180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK) NG2S2 CG2O1 CG321 CG314 0.0500 6 180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK) NG2S2 CG2O1 CG321 CG321 0.0500 6 180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK) NG2S2 CG2O1 CG321 CG331 0.0500 6 180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK) NG2S2 CG2O1 CG321 NG2S1 0.6000 1 0.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93 NG2S2 CG2O1 CG321 SG311 1.9296 1 0.00 ! YCM, by ac_aa NG2S2 CG2O1 CG321 SG311 0.8700 2 180.00 ! YCM, by ac_aa NG2S2 CG2O1 CG321 SG311 1.1207 3 0.00 ! YCM, by ac_aa NG2S2 CG2O1 CG321 HGA2 0.00 3 180.00 ! PROT adm jr., 8/13/90 geometry and vibrations OG2D1 CG2O1 CG321 CG2R61 0.6700 2 180.00 ! acbz, yxu, RNA OG2D1 CG2O1 CG321 CG2R61 0.9400 3 0.00 ! acbz, yxu, RNA OG2D1 CG2O1 CG321 CG2R62 0.6700 2 180.00 ! BCU, from acbz, yxu, RNA OG2D1 CG2O1 CG321 CG2R62 0.9400 3 0.00 ! BCU, from acbz, yxu, RNA OG2D1 CG2O1 CG321 CG311 0.0500 6 180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK) OG2D1 CG2O1 CG321 CG314 0.0500 6 180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK) OG2D1 CG2O1 CG321 CG321 0.0500 6 180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK) OG2D1 CG2O1 CG321 CG331 0.0500 6 180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK) OG2D1 CG2O1 CG321 NG2R51 0.3000 1 0.00 ! B2H, by ac_aa OG2D1 CG2O1 CG321 NG2R53 0.0000 1 0.00 ! from OG2D1 CG2O1 CG321 NG2S1, penalty= 1 SUI OG2D1 CG2O1 CG321 NG2S0 0.0000 1 0.00 ! from OG2D1 CG2O1 CG321 NG2S1, PENALTY= 1 I4G OG2D1 CG2O1 CG321 NG2S1 0.00 1 0.00 ! PROT Alanine Dipeptide ab initio calc's (LK) OG2D1 CG2O1 CG321 SG311 1.4920 1 0.00 ! YCM, by ac_aa OG2D1 CG2O1 CG321 SG311 1.9421 2 180.00 ! CYF, by ac_aa OG2D1 CG2O1 CG321 SG311 0.6200 3 0.00 ! YCM, by ac_aa OG2D1 CG2O1 CG321 SG311 0.2771 6 180.00 ! CYF, by ac_aa OG2D1 CG2O1 CG321 HGA2 0.00 3 180.00 ! PROT adm jr., 8/13/90 geometry and vibrations SG2D1 CG2O1 CG321 NG2S1 0.5686 1 0.00 ! GL3, by ac_aa SG2D1 CG2O1 CG321 NG2S1 0.2090 2 0.00 ! GL3, by ac_aa SG2D1 CG2O1 CG321 HGA2 0.1935 3 180.00 ! GL3, by ac_aa NG2S0 CG2O1 CG324 NG3P3 0.4000 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S0 CG2O1 CG324 HGA2 0.00 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S1 CG2O1 CG324 NG3P3 0.4000 1 0.00 ! PROT adm jr. 3/24/92, for PRES GLYP NG2S1 CG2O1 CG324 HGA2 0.00 3 0.00 ! PROT, sp2-methyl, no torsion potential NG2S2 CG2O1 CG324 NG3P3 0.4000 1 0.00 ! PROT adm jr. 3/24/92, for PRES GLYP NG2S2 CG2O1 CG324 HGA2 0.00 3 180.00 ! PROT adm jr., 8/13/90 geometry and vibrations OG2D1 CG2O1 CG324 NG3P3 0.00 1 0.00 ! PROT Backbone parameter set made complete RLD 8/8/90 OG2D1 CG2O1 CG324 HGA2 0.00 3 180.00 ! PROT adm jr., 8/13/90 geometry and vibrations NG2D1 CG2O1 CG331 HGA3 0.00 3 0.00 ! ABMM, amide base, sr NG2S0 CG2O1 CG331 HGA3 0.00 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S1 CG2O1 CG331 HGA3 0.00 3 0.00 ! PROT, sp2-methyl, no torsion potential NG2S2 CG2O1 CG331 HGA3 0.00 3 0.00 ! PROT, sp2-methyl, no torsion potential OG2D1 CG2O1 CG331 HGA3 0.00 3 180.00 ! PROT adm jr., 8/13/90 geometry and vibrations NG2S1 CG2O1 CG3C50 CG3C52 0.4000 1 0.00 ! from NG2S1 CG2O1 CG3C51 CG3C52, penalty= 6, sm239 NG2S1 CG2O1 CG3C50 CG3C52 0.6000 2 0.00 ! from NG2S1 CG2O1 CG3C51 CG3C52, penalty= 6, sm239 NG2S1 CG2O1 CG3C50 NG2S0 0.3000 1 0.00 ! from NG2S1 CG2O1 CG3C51 NG2S0, penalty= 6, sm239 NG2S1 CG2O1 CG3C50 NG2S0 0.3000 4 180.00 ! from NG2S1 CG2O1 CG3C51 NG2S0, penalty= 6, sm239 NG2S1 CG2O1 CG3C50 OG311 0.1860 1 0.00 ! PXU, by ac_aa OG2D1 CG2O1 CG3C50 CG3C52 0.4000 1 180.00 ! from OG2D1 CG2O1 CG3C51 CG3C52, PENALTY= 6 PXU OG2D1 CG2O1 CG3C50 CG3C52 0.6000 2 0.00 ! from OG2D1 CG2O1 CG3C51 CG3C52, PENALTY= 6 PXU OG2D1 CG2O1 CG3C50 NG2S0 0.3000 4 180.00 ! from OG2D1 CG2O1 CG3C51 NG2S0, PENALTY= 6 PXU OG2D1 CG2O1 CG3C50 OG311 0.1909 3 0.00 ! PXU, by ac_aa NG2S0 CG2O1 CG3C51 CG3C52 0.4000 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S0 CG2O1 CG3C51 CG3C52 0.6000 2 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S0 CG2O1 CG3C51 NG2S0 0.3000 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S0 CG2O1 CG3C51 NG2S0 -0.3000 4 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S0 CG2O1 CG3C51 HGA1 0.4000 1 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S0 CG2O1 CG3C51 HGA1 0.6000 2 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S1 CG2O1 CG3C51 CG2R51 0.3318 1 0.00 ! 8LJ, by ac_aa NG2S1 CG2O1 CG3C51 CG2R51 0.0416 2 0.00 ! 8LJ, by ac_aa NG2S1 CG2O1 CG3C51 CG3C52 0.4000 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S1 CG2O1 CG3C51 CG3C52 0.6000 2 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S1 CG2O1 CG3C51 NG2S0 0.3000 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S1 CG2O1 CG3C51 NG2S0 -0.3000 4 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S1 CG2O1 CG3C51 NG3C51 0.5925 1 180.00 ! PR4, by ac_aa NG2S1 CG2O1 CG3C51 NG3C51 2.8794 2 180.00 ! PR4, by ac_aa NG2S1 CG2O1 CG3C51 NG3C51 0.4185 3 180.00 ! PR4, by ac_aa NG2S1 CG2O1 CG3C51 HGA1 0.4000 1 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S1 CG2O1 CG3C51 HGA1 0.6000 2 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S2 CG2O1 CG3C51 CG3C52 0.4000 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S2 CG2O1 CG3C51 CG3C52 0.6000 2 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S2 CG2O1 CG3C51 NG2S0 0.3000 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S2 CG2O1 CG3C51 NG2S0 -0.3000 4 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S2 CG2O1 CG3C51 HGA1 0.4000 1 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S2 CG2O1 CG3C51 HGA1 0.6000 2 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 OG2D1 CG2O1 CG3C51 CG2R51 0.6374 1 180.00 ! 8LJ, by ac_aa OG2D1 CG2O1 CG3C51 CG2R51 0.4331 2 0.00 ! 8LJ, by ac_aa OG2D1 CG2O1 CG3C51 CG3C52 0.4000 1 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 OG2D1 CG2O1 CG3C51 CG3C52 0.6000 2 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 OG2D1 CG2O1 CG3C51 NG2S0 -0.3000 4 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 OG2D1 CG2O1 CG3C51 NG3C51 0.7669 1 180.00 ! PR4, by ac_aa OG2D1 CG2O1 CG3C51 HGA1 0.4000 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 OG2D1 CG2O1 CG3C51 HGA1 0.6000 2 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S0 CG2O1 CG3C53 CG3C52 0.4000 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S0 CG2O1 CG3C53 CG3C52 0.6000 2 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S0 CG2O1 CG3C53 NG3P2 0.3000 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S0 CG2O1 CG3C53 HGA1 0.4000 1 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S0 CG2O1 CG3C53 HGA1 0.6000 2 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S1 CG2O1 CG3C53 CG3C52 0.4000 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S1 CG2O1 CG3C53 CG3C52 0.6000 2 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S1 CG2O1 CG3C53 NG3P2 0.3000 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S1 CG2O1 CG3C53 HGA1 0.4000 1 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S1 CG2O1 CG3C53 HGA1 0.6000 2 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S2 CG2O1 CG3C53 CG3C52 0.4000 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S2 CG2O1 CG3C53 CG3C52 0.6000 2 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S2 CG2O1 CG3C53 NG3P2 0.3000 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S2 CG2O1 CG3C53 HGA1 0.4000 1 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S2 CG2O1 CG3C53 HGA1 0.6000 2 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 OG2D1 CG2O1 CG3C53 CG3C52 0.4000 1 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 OG2D1 CG2O1 CG3C53 CG3C52 0.6000 2 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 OG2D1 CG2O1 CG3C53 NG3P2 0.1400 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 OG2D1 CG2O1 CG3C53 HGA1 0.4000 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 OG2D1 CG2O1 CG3C53 HGA1 0.6000 2 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2DC1 CG2O1 NG2D1 CG2N2 6.5000 2 180.00 ! ABSB, amide base, sr CG2DC2 CG2O1 NG2D1 CG2N2 6.5000 2 180.00 ! ABSB, amide base, sr CG2R61 CG2O1 NG2D1 CG331 7.6828 1 180.00 ! ABBM, amide base, sr CG2R61 CG2O1 NG2D1 CG331 3.9364 2 180.00 ! ABBM, amide base, sr CG2R61 CG2O1 NG2D1 CG331 2.6177 3 0.00 ! ABBM, amide base, sr CG311 CG2O1 NG2D1 CG2DC1 2.9440 1 0.00 ! XYG, by ac_aa CG311 CG2O1 NG2D1 CG2DC1 1.3470 2 180.00 ! XYG, by ac_aa CG311 CG2O1 NG2D1 CG2DC1 2.3574 3 180.00 ! XYG, by ac_aa CG311 CG2O1 NG2D1 CG2DC2 2.9440 1 0.00 ! XYG, by ac_aa CG311 CG2O1 NG2D1 CG2DC2 1.3470 2 180.00 ! XYG, by ac_aa CG311 CG2O1 NG2D1 CG2DC2 2.3574 3 180.00 ! XYG, by ac_aa CG331 CG2O1 NG2D1 CG2DC1 1.1586 1 180.00 ! NRQ, by ac_aa CG331 CG2O1 NG2D1 CG2DC1 1.5039 2 0.00 ! NRQ, by ac_aa CG331 CG2O1 NG2D1 CG2DC2 1.1586 1 180.00 ! NRQ, by ac_aa CG331 CG2O1 NG2D1 CG2DC2 1.5039 2 0.00 ! NRQ, by ac_aa CG331 CG2O1 NG2D1 CG2R61 3.8319 1 180.00 ! ABNB, amide base, sr CG331 CG2O1 NG2D1 CG2R61 1.9865 2 180.00 ! ABNB, amide base, sr CG331 CG2O1 NG2D1 CG2R61 0.9745 3 0.00 ! ABNB, amide base, sr CG331 CG2O1 NG2D1 CG2R61 1.7523 4 0.00 ! ABNB, amide base, sr CG331 CG2O1 NG2D1 CG2R61 1.3108 5 180.00 ! ABNB, amide base, sr CG331 CG2O1 NG2D1 CG2R61 0.4805 6 0.00 ! ABNB, amide base, sr CG331 CG2O1 NG2D1 CG321 3.4913 1 180.00 ! ABMM, amide base, sr CG331 CG2O1 NG2D1 CG321 3.8307 2 180.00 ! ABMM, amide base, sr CG331 CG2O1 NG2D1 CG321 2.3343 3 0.00 ! ABMM, amide base, sr CG331 CG2O1 NG2D1 CG331 3.4913 1 180.00 ! ABMM, amide base, sr CG331 CG2O1 NG2D1 CG331 3.8307 2 180.00 ! ABMM, amide base, sr CG331 CG2O1 NG2D1 CG331 2.3343 3 0.00 ! ABMM, amide base, sr OG2D1 CG2O1 NG2D1 CG2DC1 0.0227 2 180.00 ! NRQ, by ac_aa OG2D1 CG2O1 NG2D1 CG2DC2 0.0227 2 180.00 ! NRQ, by ac_aa OG2D1 CG2O1 NG2D1 CG2N2 4.3746 2 180.00 ! ABSB, amide base, sr OG2D1 CG2O1 NG2D1 CG2R61 0.1745 1 180.00 ! ABNB, amide base, sr OG2D1 CG2O1 NG2D1 CG2R61 0.4993 2 180.00 ! ABNB, amide base, sr OG2D1 CG2O1 NG2D1 CG2R61 1.3856 3 0.00 ! ABNB, amide base, sr OG2D1 CG2O1 NG2D1 CG2R61 1.1029 4 180.00 ! ABNB, amide base, sr OG2D1 CG2O1 NG2D1 CG2R61 0.5507 5 180.00 ! ABNB, amide base, sr OG2D1 CG2O1 NG2D1 CG2R61 0.2034 6 0.00 ! ABNB, amide base, sr OG2D1 CG2O1 NG2D1 CG321 7.8500 2 180.00 ! ABMM, amide base, sr OG2D1 CG2O1 NG2D1 CG331 7.8500 2 180.00 ! ABBM, amide base, sr CG311 CG2O1 NG2S0 CG3C51 2.7500 2 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG311 CG2O1 NG2S0 CG3C51 0.3000 4 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG311 CG2O1 NG2S0 CG3C52 2.7500 2 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG311 CG2O1 NG2S0 CG3C52 0.3000 4 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG314 CG2O1 NG2S0 CG3C51 2.7500 2 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG314 CG2O1 NG2S0 CG3C51 0.3000 4 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG314 CG2O1 NG2S0 CG3C52 2.7500 2 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG314 CG2O1 NG2S0 CG3C52 0.3000 4 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG321 CG2O1 NG2S0 CG2R61 1.6000 1 0.00 ! fentanyl, Lesnik et al, 2020 CG321 CG2O1 NG2S0 CG2R61 2.5000 2 180.00 ! fentanyl, Lesnik et al, 2020 CG321 CG2O1 NG2S0 CG311 2.6000 2 180.00 ! fentanyl, Lesnik et al, 2020 CG321 CG2O1 NG2S0 CG331 2.6000 2 180.00 ! DMPR, dimethylpropanamide; from DMF, Dimethylformamide; kevo CG321 CG2O1 NG2S0 CG3C51 2.7500 2 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG321 CG2O1 NG2S0 CG3C51 0.3000 4 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG321 CG2O1 NG2S0 CG3C52 2.7500 2 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG321 CG2O1 NG2S0 CG3C52 0.3000 4 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG324 CG2O1 NG2S0 CG3C51 2.7500 2 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG324 CG2O1 NG2S0 CG3C51 0.3000 4 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG324 CG2O1 NG2S0 CG3C52 2.7500 2 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG324 CG2O1 NG2S0 CG3C52 0.3000 4 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG331 CG2O1 NG2S0 CG2R64 1.6000 1 0.00 ! m6pa, not optimized, yxu, RNA CG331 CG2O1 NG2S0 CG2R64 2.5000 2 180.00 ! m6pa, not optimized, yxu, RNA CG331 CG2O1 NG2S0 CG311 2.6000 2 180.00 ! from CG331 CG2O1 NG2S0 CG331, PENALTY= 1.5 MAA CG331 CG2O1 NG2S0 CG321 2.6000 2 180.00 ! from CG331 CG2O1 NG2S0 CG331, PENALTY= 0.9 I4G CG331 CG2O1 NG2S0 CG331 2.6000 2 180.00 ! DMF, Dimethylformamide, xxwy CG331 CG2O1 NG2S0 CG3C50 2.7500 2 180.00 ! from CG331 CG2O1 NG2S0 CG3C51, penalty= 0.8, sm239 CG331 CG2O1 NG2S0 CG3C50 0.3000 4 0.00 ! from CG331 CG2O1 NG2S0 CG3C51, penalty= 0.8, sm239 CG331 CG2O1 NG2S0 CG3C51 2.7500 2 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG331 CG2O1 NG2S0 CG3C51 0.3000 4 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG331 CG2O1 NG2S0 CG3C52 2.7500 2 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG331 CG2O1 NG2S0 CG3C52 0.3000 4 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C51 CG2O1 NG2S0 CG3C51 2.7500 2 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C51 CG2O1 NG2S0 CG3C51 0.3000 4 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C51 CG2O1 NG2S0 CG3C52 2.7500 2 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C51 CG2O1 NG2S0 CG3C52 0.3000 4 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C53 CG2O1 NG2S0 CG3C51 2.7500 2 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C53 CG2O1 NG2S0 CG3C51 0.3000 4 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C53 CG2O1 NG2S0 CG3C52 2.7500 2 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C53 CG2O1 NG2S0 CG3C52 0.3000 4 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 OG2D1 CG2O1 NG2S0 CG2R61 2.5000 2 180.00 ! fentanyl, Lesnik et al, 2020 OG2D1 CG2O1 NG2S0 CG2R64 2.5000 2 180.00 ! m6pa, not optimized, yxu, RNA OG2D1 CG2O1 NG2S0 CG311 2.6000 2 180.00 ! from OG2D1 CG2O1 NG2S0 CG331, PENALTY= 1.5 MAA, fentanyl, Lesnik et al, 2020 OG2D1 CG2O1 NG2S0 CG321 2.6000 2 180.00 ! from OG2D1 CG2O1 NG2S0 CG331, PENALTY= 0.9 I4G FHO OG2D1 CG2O1 NG2S0 CG331 2.6000 2 180.00 ! DMF, Dimethylformamide, xxwy OG2D1 CG2O1 NG2S0 CG3C50 2.7500 2 180.00 ! from OG2D1 CG2O1 NG2S0 CG3C51, penalty= 0.8, sm239 OG2D1 CG2O1 NG2S0 CG3C50 0.3000 4 0.00 ! from OG2D1 CG2O1 NG2S0 CG3C51, penalty= 0.8, sm239 OG2D1 CG2O1 NG2S0 CG3C51 2.7500 2 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 OG2D1 CG2O1 NG2S0 CG3C51 0.3000 4 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 OG2D1 CG2O1 NG2S0 CG3C52 2.7500 2 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 OG2D1 CG2O1 NG2S0 CG3C52 0.3000 4 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 OG2D1 CG2O1 NG2S0 OG311 3.4959 1 180.00 ! FHO, by ac_aa OG2D1 CG2O1 NG2S0 OG311 8.7338 2 180.00 ! FHO, by ac_aa OG2D1 CG2O1 NG2S0 OG311 0.7840 3 180.00 ! FHO, by ac_aa HGR52 CG2O1 NG2S0 CG321 2.6000 2 180.00 ! from HGR52 CG2O1 NG2S0 CG331, PENALTY= 0.9 FHO HGR52 CG2O1 NG2S0 CG331 2.6000 2 180.00 ! DMF, Dimethylformamide, xxwy HGR52 CG2O1 NG2S0 OG311 0.6007 2 180.00 ! FHO, by ac_aa CG2D1O CG2O1 NG2S1 CG331 1.6000 1 0.00 ! from CG2DC1 CG2O1 NG2S1 CG331, PENALTY= 3.5 DYA CG2D1O CG2O1 NG2S1 CG331 2.5000 2 180.00 ! from CG2DC1 CG2O1 NG2S1 CG331, PENALTY= 3.5 DYA CG2D1O CG2O1 NG2S1 HGP1 2.5000 2 180.00 ! from CG2DC1 CG2O1 NG2S1 HGP1, PENALTY= 3.5 DYA CG2D2O CG2O1 NG2S1 CG331 1.6000 1 0.00 ! from CG2DC1 CG2O1 NG2S1 CG331, PENALTY= 3.5 DYA CG2D2O CG2O1 NG2S1 CG331 2.5000 2 180.00 ! from CG2DC1 CG2O1 NG2S1 CG331, PENALTY= 3.5 DYA CG2D2O CG2O1 NG2S1 HGP1 2.5000 2 180.00 ! from CG2DC1 CG2O1 NG2S1 HGP1, PENALTY= 3.5 DYA CG2DC1 CG2O1 NG2S1 CG2R61 1.6000 1 0.00 ! RETINOL FRET CG2DC1 CG2O1 NG2S1 CG2R61 2.5000 2 180.00 ! RETINOL FRET CG2DC1 CG2O1 NG2S1 CG321 1.6000 1 0.00 ! from CG2DC1 CG2O1 NG2S1 CG331, penalty= 0.9 KCR CG2DC1 CG2O1 NG2S1 CG321 2.5000 2 180.00 ! from CG2DC1 CG2O1 NG2S1 CG331, penalty= 0.9 KCR CG2DC1 CG2O1 NG2S1 CG331 1.6000 1 0.00 ! RETINOL CROT CG2DC1 CG2O1 NG2S1 CG331 2.5000 2 180.00 ! RETINOL CROT CG2DC1 CG2O1 NG2S1 HGP1 2.5000 2 180.00 ! RETINOL CROT CG2DC2 CG2O1 NG2S1 CG2R61 1.6000 1 0.00 ! RETINOL FRET CG2DC2 CG2O1 NG2S1 CG2R61 2.5000 2 180.00 ! RETINOL FRET CG2DC2 CG2O1 NG2S1 CG321 1.6000 1 0.00 ! from CG2DC1 CG2O1 NG2S1 CG331, penalty= 0.9 KCR CG2DC2 CG2O1 NG2S1 CG321 2.5000 2 180.00 ! from CG2DC1 CG2O1 NG2S1 CG331, penalty= 0.9 KCR CG2DC2 CG2O1 NG2S1 CG331 1.6000 1 0.00 ! RETINOL CROT CG2DC2 CG2O1 NG2S1 CG331 2.5000 2 180.00 ! RETINOL CROT CG2DC2 CG2O1 NG2S1 HGP1 2.5000 2 180.00 ! RETINOL CROT CG2R51 CG2O1 NG2S1 CG331 1.6000 1 0.00 ! INCA model for D3R, xxwy CG2R51 CG2O1 NG2S1 CG331 4.00 2 180.00 ! INCA model for D3R, xxwy CG2R51 CG2O1 NG2S1 HGP1 1.00 2 180.00 ! INCA model for D3R, xxwy CG2R61 CG2O1 NG2S1 CG2O6 1.84 1 0.0 ! flavin CG2R61 CG2O1 NG2S1 CG2O6 1.01 2 180.0 ! flavin CG2R61 CG2O1 NG2S1 CG321 1.6000 1 0.00 ! 3CPD, Gamma-3-Amide Pyridine Lysine CDCA Amide; from HDZ2, hydrazone model cmpd 2; cacha CG2R61 CG2O1 NG2S1 CG321 4.00 2 180.00 ! 3CPD, Gamma-3-Amide Pyridine Lysine CDCA Amide; from HDZ2, hydrazone model cmpd 2; cacha CG2R61 CG2O1 NG2S1 NG2D1 1.6000 1 0.00 ! HDZ2, hydrazone model cmpd 2 CG2R61 CG2O1 NG2S1 NG2D1 4.00 2 180.00 ! HDZ2, hydrazone model cmpd 2 CG2R61 CG2O1 NG2S1 HGP1 2.5000 2 180.00 ! HDZ2, hydrazone model cmpd 2 CG311 CG2O1 NG2S1 CG2O6 0.7400 2 180.00 ! MDU, from H2U, yxu, RNA CG311 CG2O1 NG2S1 CG311 1.6000 1 0.00 ! PROT NMA cis/trans energy difference. (LK) CG311 CG2O1 NG2S1 CG311 2.5000 2 180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK) CG311 CG2O1 NG2S1 CG321 1.6000 1 0.00 ! PROT NMA cis/trans energy difference. (LK) CG311 CG2O1 NG2S1 CG321 2.5000 2 180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK) CG311 CG2O1 NG2S1 CG331 1.6000 1 0.00 ! PROT NMA cis/trans energy difference. (LK) CG311 CG2O1 NG2S1 CG331 2.5000 2 180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK) CG311 CG2O1 NG2S1 HGP1 2.5000 2 180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK) CG314 CG2O1 NG2S1 CG311 1.6000 1 0.00 ! PROT NMA cis/trans energy difference. (LK) CG314 CG2O1 NG2S1 CG311 2.5000 2 180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK) CG314 CG2O1 NG2S1 CG321 1.6000 1 0.00 ! PROT NMA cis/trans energy difference. (LK) CG314 CG2O1 NG2S1 CG321 2.5000 2 180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK) CG314 CG2O1 NG2S1 CG331 1.6000 1 0.00 ! PROT NMA cis/trans energy difference. (LK) CG314 CG2O1 NG2S1 CG331 2.5000 2 180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK) CG314 CG2O1 NG2S1 HGP1 2.5000 2 180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK) CG321 CG2O1 NG2S1 CG2O6 1.6500 2 180.00 ! H2U, yxu, RNA CG321 CG2O1 NG2S1 CG2R61 1.6000 1 0.00 ! 3APP, Alpha-Benzyl Gamma-3-Amino Pyridine GA CDCA Amide, cacha CG321 CG2O1 NG2S1 CG2R61 2.5000 2 180.00 ! 3APP, Alpha-Benzyl Gamma-3-Amino Pyridine GA CDCA Amide, cacha CG321 CG2O1 NG2S1 CG2R64 1.6000 1 0.00 ! 2APP, Alpha-Benzyl Gamma-2-Amino Pyridine GA CDCA Amide, cacha CG321 CG2O1 NG2S1 CG2R64 2.5000 2 180.00 ! 2APP, Alpha-Benzyl Gamma-2-Amino Pyridine GA CDCA Amide, cacha CG321 CG2O1 NG2S1 CG311 1.6000 1 0.00 ! PROT NMA cis/trans energy difference. (LK) CG321 CG2O1 NG2S1 CG311 2.5000 2 180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK) CG321 CG2O1 NG2S1 CG321 1.6000 1 0.00 ! PROT NMA cis/trans energy difference. (LK) CG321 CG2O1 NG2S1 CG321 2.5000 2 180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK) CG321 CG2O1 NG2S1 CG331 1.6000 1 0.00 ! PROT from CG321 CG2O1 NG2S1 CT2, adm jr. 10/21/96 CG321 CG2O1 NG2S1 CG331 2.5000 2 180.00 ! PROT from CG321 CG2O1 NG2S1 CT2, adm jr. 10/21/96 CG321 CG2O1 NG2S1 NG2D1 0.9000 1 0.00 ! PMHA, hydrazone-containing model compound:, sz CG321 CG2O1 NG2S1 NG2D1 3.5000 2 180.00 ! PMHA, hydrazone-containing model compound: HDZ1, hydrazone model cmpd, sz CG321 CG2O1 NG2S1 OG311 2.9932 1 0.00 ! HGA, by ac_aa CG321 CG2O1 NG2S1 OG311 7.0425 2 180.00 ! HGA, by ac_aa CG321 CG2O1 NG2S1 HGP1 2.5000 2 180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK) CG324 CG2O1 NG2S1 CG311 1.6000 1 0.00 ! PROT NMA cis/trans energy difference. (LK) CG324 CG2O1 NG2S1 CG311 2.5000 2 180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK) CG324 CG2O1 NG2S1 CG321 1.6000 1 0.00 ! PROT NMA cis/trans energy difference. (LK) CG324 CG2O1 NG2S1 CG321 2.5000 2 180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK) CG324 CG2O1 NG2S1 CG331 1.6000 1 0.00 ! PROT from CG321 CG2O1 NG2S1 CT2, adm jr. 10/21/96 CG324 CG2O1 NG2S1 CG331 2.5000 2 180.00 ! PROT from CG321 CG2O1 NG2S1 CT2, adm jr. 10/21/96 CG324 CG2O1 NG2S1 HGP1 2.5000 2 180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK) CG331 CG2O1 NG2S1 CG2D1O 1.5741 1 0.00 ! DYAP, by ac_aa CG331 CG2O1 NG2S1 CG2D1O 0.0520 2 180.00 ! DYAP, by ac_aa CG331 CG2O1 NG2S1 CG2D2O 1.5741 1 0.00 ! DYAP, by ac_aa CG331 CG2O1 NG2S1 CG2D2O 0.0520 2 180.00 ! DYAP, by ac_aa CG331 CG2O1 NG2S1 CG2R61 1.6000 1 0.00 ! RETINOL PACP 1-fold added by kevo CG331 CG2O1 NG2S1 CG2R61 2.5000 2 180.00 ! RETINOL PACP CG331 CG2O1 NG2S1 CG2R64 1.6000 1 0.00 ! 2AMP, 2-amino pyridine, from PACP, p-acetamide-phenol, pyridine, kevo CG331 CG2O1 NG2S1 CG2R64 2.5000 2 180.00 ! 2AMP, 2-amino pyridine, from PACP, p-acetamide-phenol, pyridine, kevo CG331 CG2O1 NG2S1 CG311 1.6000 1 0.00 ! PROT NMA cis/trans energy difference. (LK) CG331 CG2O1 NG2S1 CG311 2.5000 2 180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK) CG331 CG2O1 NG2S1 CG321 1.6000 1 0.00 ! PROT for acetylated GLY N-terminus, adm jr. CG331 CG2O1 NG2S1 CG321 2.5000 2 180.00 ! PROT for acetylated GLY N-terminus, adm jr. CG331 CG2O1 NG2S1 CG331 1.6000 1 0.00 ! PROT NMA cis/trans energy difference. (LK) CG331 CG2O1 NG2S1 CG331 2.5000 2 180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK) CG331 CG2O1 NG2S1 CG3C51 1.6000 1 0.00 ! from CG331 CG2O1 NG2S1 CG321, penalty= 10 SUI CG331 CG2O1 NG2S1 CG3C51 2.5000 2 180.00 ! from CG331 CG2O1 NG2S1 CG321, penalty= 10 SUI CG331 CG2O1 NG2S1 NG2D1 0.9000 1 0.00 ! HDZ1, hydrazone model cmpd CG331 CG2O1 NG2S1 NG2D1 3.5000 2 180.00 ! HDZ1, hydrazone model cmpd CG331 CG2O1 NG2S1 HGP1 2.5000 2 180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK) CG3C50 CG2O1 NG2S1 CG331 1.6000 1 0.00 ! from CG3C51 CG2O1 NG2S1 CG331, penalty= 0.8, sm239 CG3C50 CG2O1 NG2S1 CG331 2.5000 2 180.00 ! from CG3C51 CG2O1 NG2S1 CG331, penalty= 0.8, sm239 CG3C50 CG2O1 NG2S1 HGP1 2.5000 2 180.00 ! from CG3C51 CG2O1 NG2S1 HGP1, penalty= 0.8, sm239 CG3C51 CG2O1 NG2S1 CG311 1.6000 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C51 CG2O1 NG2S1 CG311 2.5000 2 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C51 CG2O1 NG2S1 CG321 1.6000 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C51 CG2O1 NG2S1 CG321 2.5000 2 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C51 CG2O1 NG2S1 CG331 1.6000 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C51 CG2O1 NG2S1 CG331 2.5000 2 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C51 CG2O1 NG2S1 HGP1 2.5000 2 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C53 CG2O1 NG2S1 CG311 1.6000 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C53 CG2O1 NG2S1 CG311 2.5000 2 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C53 CG2O1 NG2S1 CG321 1.6000 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C53 CG2O1 NG2S1 CG321 2.5000 2 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C53 CG2O1 NG2S1 CG331 1.6000 1 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C53 CG2O1 NG2S1 CG331 2.5000 2 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C53 CG2O1 NG2S1 HGP1 2.5000 2 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 OG2D1 CG2O1 NG2S1 CG2D1O 2.1468 2 180.00 ! DYAP, by ac_aa OG2D1 CG2O1 NG2S1 CG2D2O 2.1468 2 180.00 ! DYAP, by ac_aa OG2D1 CG2O1 NG2S1 CG2O6 0.58 2 180.00 ! flavin OG2D1 CG2O1 NG2S1 CG2R61 2.5000 2 180.00 ! RETINOL PACP OG2D1 CG2O1 NG2S1 CG2R64 2.5000 2 180.00 ! 2AMP, 2-amino pyridine, from PACP, p-acetamide-phenol, pyridine, kevo OG2D1 CG2O1 NG2S1 CG311 2.5000 2 180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK) OG2D1 CG2O1 NG2S1 CG321 2.5000 2 180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK) OG2D1 CG2O1 NG2S1 CG331 2.5000 2 180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK) OG2D1 CG2O1 NG2S1 CG3C51 2.5000 2 180.00 ! from OG2D1 CG2O1 NG2S1 CG321, penalty= 10 SUI OG2D1 CG2O1 NG2S1 NG2D1 2.5000 2 180.00 ! HDZ1, hydrazone model cmpd OG2D1 CG2O1 NG2S1 OG311 0.0567 2 180.00 ! HGA, by ac_aa OG2D1 CG2O1 NG2S1 HGP1 2.5000 2 180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK) SG2D1 CG2O1 NG2S1 CG331 1.5662 1 0.00 ! GL3, by ac_aa SG2D1 CG2O1 NG2S1 CG331 3.0958 2 180.00 ! GL3, by ac_aa SG2D1 CG2O1 NG2S1 HGP1 1.1805 2 180.00 ! GL3, by ac_aa HGR52 CG2O1 NG2S1 CG311 1.5394 1 0.00 ! FME, by ac_aa HGR52 CG2O1 NG2S1 CG311 2.9160 2 180.00 ! FME, by ac_aa HGR52 CG2O1 NG2S1 HGP1 1.4000 2 180.00 ! amba, from HGR52 CG2O1 NG2S2 HGP1, not optimized, yxu, RNA CG2DC1 CG2O1 NG2S2 HGP1 2.5000 2 180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 CG2DC2 CG2O1 NG2S2 HGP1 2.5000 2 180.00 ! NICH; Kenno: reverted to nad/ppi, jjp1/adm jr. 7/95 CG2R61 CG2O1 NG2S2 HGP1 1.00 2 180.00 ! 3NAP, nicotamide (PYRIDINE pyr-CONH2), yin CG2R62 CG2O1 NG2S2 HGP1 2.5000 2 180.00 ! NA nad/ppi, jjp1/adm jr. 7/95 CG311 CG2O1 NG2S2 HGP1 2.5000 2 180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK) CG314 CG2O1 NG2S2 HGP1 2.5000 2 180.00 ! PROT Gives appropriate NMA cis/trans barrier. (LK) CG321 CG2O1 NG2S2 HGP1 1.4000 2 180.00 ! PROT adm jr. 4/10/91, acetamide update CG324 CG2O1 NG2S2 HGP1 1.4000 2 180.00 ! PROT adm jr. 4/10/91, acetamide update CG331 CG2O1 NG2S2 HGP1 1.4000 2 180.00 ! PROT adm jr. 4/10/91, acetamide update CG3C51 CG2O1 NG2S2 HGP1 2.5000 2 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C53 CG2O1 NG2S2 HGP1 2.5000 2 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 OG2D1 CG2O1 NG2S2 HGP1 1.4000 2 180.00 ! PROT adm jr. 4/10/91, acetamide update HGR52 CG2O1 NG2S2 HGP1 1.4000 2 180.00 ! PROT, formamide OG2D1 CG2O2 CG2R61 CG2R61 1.0250 2 180.00 ! ZOIC, benzoic acid, MBOA, methylbenzoate, jal OG302 CG2O2 CG2R61 CG2R61 0.8500 2 180.00 ! MBOA, methylbenzoate, jal OG311 CG2O2 CG2R61 CG2R61 1.0250 2 180.00 ! ZOIC, benzoic acid, jal SG311 CG2O2 CG2R61 CG2R61 0.4919 2 180.00 ! JJJ, by ac_aa SG311 CG2O2 CG2R61 CG2R61 0.2039 4 0.00 ! JJJ, by ac_aa OG2D1 CG2O2 CG311 CG2O3 3.1096 2 0.00 ! CGUH, by ac_aa OG2D1 CG2O2 CG311 CG2R61 0.7000 1 0.00 ! cmbz, yxu, RNA OG2D1 CG2O2 CG311 CG2R61 0.3000 3 180.00 ! cmbz, yxu, RNA OG2D1 CG2O2 CG311 CG2R62 0.7000 1 0.00 ! CMU, from cmbz, yxu, RNA OG2D1 CG2O2 CG311 CG2R62 0.3000 3 180.00 ! CMU, from cmbz, yxu, RNA OG2D1 CG2O2 CG311 CG311 0.0500 6 180.00 ! HWG, from OG2D1 CG2O2 CG311 CG321, yxu, RNA OG2D1 CG2O2 CG311 CG321 0.0500 6 180.00 ! AMGA, Alpha Methyl Tert Butyl Glu Acid, cacha, 05/06 ! corrected kevo, 01/08 OG2D1 CG2O2 CG311 CG331 0.0500 6 180.00 ! hpme, from OG2D1 CG2O2 CG311 CG321, not optimized, yxu, RNA OG2D1 CG2O2 CG311 NG2R53 0.00 1 0.00 ! drug design project, xxwy OG2D1 CG2O2 CG311 NG2S1 0.00 1 0.00 ! PROT Alanine Dipeptide ab initio calc's (LK) OG2D1 CG2O2 CG311 NG321 0.00 6 180.00 ! 5UHA, from OG2D1 CG2O2 CG321 NG321, yxu, RNA OG2D1 CG2O2 CG311 OG311 0.5500 2 180.00 ! CMU (hpme), yxu, RNA OG2D1 CG2O2 CG311 HGA1 0.00 3 0.00 ! AMGA, Alpha Methyl Glu Acid CDCA Amide, cacha, 03/06 OG302 CG2O2 CG311 CG2R61 0.3000 3 0.00 ! cmbz, yxu, RNA OG302 CG2O2 CG311 CG2R62 1.00 1 180.00 ! CMU, (compensation for inner O8..O6), yxu, RNA OG302 CG2O2 CG311 CG2R62 0.3000 3 0.00 ! CMU, cmbz, yxu, RNA OG302 CG2O2 CG311 CG311 0.0500 6 180.00 ! HWG, from OG302 CG2O2 CG311 CG321, yxu, RNA OG302 CG2O2 CG311 CG321 0.0500 6 180.00 ! AMGA, Alpha Methyl Glu Acid CDCA Amide, cacha OG302 CG2O2 CG311 CG331 0.0500 6 180.00 ! hpme, from OG302 CG2O2 CG311 CG321, not optimized, yxu, RNA OG302 CG2O2 CG311 NG2R53 0.00 1 0.00 ! B5HE, B5H6 ethyl ester, xxwy OG302 CG2O2 CG311 NG2S1 0.00 1 0.00 ! AMGA, Alpha Methyl Glut Acid CDCA Amide, cacha, 05/06 OG302 CG2O2 CG311 OG311 0.4000 2 180.00 ! CMU (hpme), yxu, RNA OG302 CG2O2 CG311 OG311 0.1000 6 0.00 ! CMU (hpme), yxu, RNA OG302 CG2O2 CG311 HGA1 0.00 1 0.00 ! AMGA, Alpha Methyl Glut Acid CDCA Amide, cacha, 05/06 OG311 CG2O2 CG311 CG2O3 3.3694 1 180.00 ! CGUH, by ac_aa OG311 CG2O2 CG311 CG2O3 2.9546 2 180.00 ! CGUH, by ac_aa OG311 CG2O2 CG311 CG2R62 0.9300 2 180.00 ! 5UHC, from bzaa, yxu, RNA OG311 CG2O2 CG311 CG2R62 0.1200 3 180.00 ! 5UHC, from bzaa, yxu, RNA OG311 CG2O2 CG311 CG311 0.0500 6 180.00 ! BUGn, from OG311 CG2O2 CG311 CG321, yxu, RNA OG311 CG2O2 CG311 CG321 0.0500 6 180.00 ! drug design project, xxwy OG311 CG2O2 CG311 NG2R53 0.00 1 0.00 ! drug design project, xxwy OG311 CG2O2 CG311 NG2S1 0.00 1 0.00 ! 6AH, from OG302 CG2O2 CG311 NG2S1, yxu, RNA OG311 CG2O2 CG311 NG321 0.00 6 180.00 ! 5UHA, from OG311 CG2O2 CG321 NG321, yxu, RNA OG311 CG2O2 CG311 OG311 0.4600 2 180.00 ! 5UHC, from moac, yxu, RNA OG311 CG2O2 CG311 HGA1 0.0500 6 180.00 ! drug design project, xxwy OG2D1 CG2O2 CG321 CG2O3 2.1115 2 180.00 ! MCS, by ac_aa OG2D1 CG2O2 CG321 CG2O3 2.3159 3 0.00 ! MCS, by ac_aa OG2D1 CG2O2 CG321 CG2R61 0.8500 1 0.00 ! mebz, yxu, RNA OG2D1 CG2O2 CG321 CG2R62 0.8500 1 0.00 ! OCU, from mebz, yxu, RNA OG2D1 CG2O2 CG321 CG311 0.00 6 180.00 ! 576P, standard param [0.05 also acceptable] OG2D1 CG2O2 CG321 CG321 0.0500 6 180.00 ! LIPID methyl acetate OG2D1 CG2O2 CG321 CG331 0.0500 6 180.00 ! LIPID methyl acetate OG2D1 CG2O2 CG321 NG2S1 0.00 1 0.00 ! 6AH, from OG2D1 CG2O2 CG311 NG2S1, yxu, RNA OG2D1 CG2O2 CG321 NG311 0.00 6 180.00 ! 5UHG, from OG2D1 CG2O2 CG321 NG321, yxu, RNA OG2D1 CG2O2 CG321 NG321 0.00 6 180.00 ! PROT adm jr. 3/19/92, from lipid methyl acetate OG2D1 CG2O2 CG321 OG301 0.1000 1 0.00 ! OEU, yxu, RNA OG2D1 CG2O2 CG321 OG301 0.9800 2 180.00 ! OEU, yxu, RNA OG2D1 CG2O2 CG321 HGA2 0.00 6 180.00 ! PROT adm jr. 3/19/92, from lipid methyl acetate; LIPID acetic Acid OG302 CG2O2 CG321 CG2R61 0.3000 1 0.00 ! mebz, yxu, RNA OG302 CG2O2 CG321 CG2R61 1.00 2 180.00 ! mebz, yxu, RNA OG302 CG2O2 CG321 CG2R62 0.3000 1 0.00 ! OCU, from mebz, yxu, RNA OG302 CG2O2 CG321 CG2R62 1.00 2 180.00 ! OCU, from mebz, yxu, RNA OG302 CG2O2 CG321 CG321 0.5300 2 180.00 ! LIPID methyl propionate, 12/92 OG302 CG2O2 CG321 CG331 -0.1500 1 180.00 ! LIPID methyl propionate, 12/92 OG302 CG2O2 CG321 OG301 0.1000 1 180.00 ! OEU, yxu, RNA OG302 CG2O2 CG321 OG301 0.9800 2 180.00 ! OEU, yxu, RNA OG302 CG2O2 CG321 HGA2 0.00 3 0.00 ! LIPID acetic Acid OG303 CG2O2 CG321 CG331 0.1500 1 0.00 ! from OG302 CG2O2 CG321 CG331, penalty= 2.5 PHD PHDP OG303 CG2O2 CG321 HGA2 0.0000 3 0.00 ! from OG302 CG2O2 CG321 HGA2, PENALTY= 2.5 PHD PHDP OG311 CG2O2 CG321 CG2R61 0.9300 2 180.00 ! bzaa, yxu, RNA OG311 CG2O2 CG321 CG2R61 0.1200 3 180.00 ! bzaa, yxu, RNA OG311 CG2O2 CG321 CG2R62 0.9300 2 180.00 ! 5UHC, from bzaa, yxu, RNA OG311 CG2O2 CG321 CG2R62 0.1200 3 180.00 ! 5UHC, from bzaa, yxu, RNA OG311 CG2O2 CG321 CG311 0.00 6 180.00 ! 576P, standard param [0.05 also acceptable] OG311 CG2O2 CG321 NG2S1 0.00 1 0.00 ! 6AH, from OG302 CG2O2 CG311 NG2S1, yxu, RNA OG311 CG2O2 CG321 NG311 0.00 6 180.00 ! 5UHG, from OG311 CG2O2 CG321 NG321, yxu, RNA OG311 CG2O2 CG321 NG321 0.00 6 180.00 ! PROT adm jr. 3/19/92, from lipid methyl acetate OG311 CG2O2 CG321 OG301 0.1700 1 180.00 ! 5UHC (moac), yxu, RNA OG311 CG2O2 CG321 OG301 0.4600 2 180.00 ! 5UHC (moac), yxu, RNA OG311 CG2O2 CG321 HGA2 0.00 6 180.00 ! PROT adm jr. 3/19/92, from lipid methyl acetate SG311 CG2O2 CG321 CG2O3 1.4695 1 180.00 ! MCS, by ac_aa SG311 CG2O2 CG321 CG2O3 1.6470 2 0.00 ! MCS, by ac_aa SG311 CG2O2 CG321 CG2O3 2.1675 3 180.00 ! MCS, by ac_aa SG311 CG2O2 CG321 CG321 0.6418 1 0.00 ! from CG331 CG321 CG2O2 SG311, CYG SG311 CG2O2 CG321 CG321 0.5301 2 180.00 ! from CG331 CG321 CG2O2 SG311, CYG SG311 CG2O2 CG321 CG321 3.7196 3 180.00 ! from CG331 CG321 CG2O2 SG311, CYG SG311 CG2O2 CG321 CG331 0.6418 1 0.00 ! CYG, by ac_aa SG311 CG2O2 CG321 CG331 0.5301 2 180.00 ! CYG, by ac_aa SG311 CG2O2 CG321 CG331 3.7196 3 180.00 ! CYG, by ac_aa SG311 CG2O2 CG321 HGA2 1.7095 3 0.00 ! MCS, by ac_aa OG2D1 CG2O2 CG331 HGA3 0.00 6 180.00 ! PROT adm jr. 3/19/92, from lipid methyl acetate; LIPID acetic Acid OG302 CG2O2 CG331 HGA3 0.00 3 0.00 ! LIPID acetic Acid OG311 CG2O2 CG331 HGA3 0.00 6 180.00 ! PROT adm jr. 3/19/92, from lipid methyl acetate SG311 CG2O2 CG331 HGA3 0.1931 2 180.00 ! CYG, by ac_aa CG2R61 CG2O2 OG302 CG331 1.2500 1 180.00 ! MBOA, methylbenzoate, jal CG2R61 CG2O2 OG302 CG331 1.5000 2 180.00 ! MBOA, methylbenzoate, jal CG2R61 CG2O2 OG302 CG331 0.0500 6 180.00 ! MBOA, methylbenzoate, jal CG311 CG2O2 OG302 CG301 2.0500 2 180.00 ! ATGM, GAMMA METHYL ALPHA TERT BUTYL GLU ACID CDCA AMIDE, cacha CG311 CG2O2 OG302 CG321 2.0500 2 180.00 ! ABGA, ALPHA BENZYL GLU ACID CDCA AMIDE, cacha CG311 CG2O2 OG302 CG331 2.0500 2 180.00 ! AMGA, Alpha Methyl Glu Acid CDCA Amide, cacha CG321 CG2O2 OG302 CG301 2.0500 2 180.00 ! AMGT, Alpha Methyl Gamma Tert Butyl Glu Acid CDCA Amide, cacha CG321 CG2O2 OG302 CG311 2.0500 2 180.00 ! LIPID methyl acetate CG321 CG2O2 OG302 CG321 2.0500 2 180.00 ! LIPID methyl acetate ! corrected kevo, 01/08 CG321 CG2O2 OG302 CG331 2.0500 2 180.00 ! LIPID methyl acetate ! corrected kevo, 01/08 CG331 CG2O2 OG302 CG311 2.0500 2 180.00 ! LIPID methyl acetate CG331 CG2O2 OG302 CG321 2.0500 2 180.00 ! LIPID methyl acetate CG331 CG2O2 OG302 CG331 2.0500 2 180.00 ! LIPID methyl acetate ! corrected kevo, 01/08 OG2D1 CG2O2 OG302 CG301 0.9650 1 180.00 ! AMGT, Alpha Methyl Gamma Tert Butyl Glu Acid CDCA Amide !cacha,corrected kevo, 01/08 OG2D1 CG2O2 OG302 CG301 3.8500 2 180.00 ! AMGT, Alpha Methyl Gamma Tert Butyl Glu Acid CDCA Amide !cacha,corrected kevo, 01/08 OG2D1 CG2O2 OG302 CG311 0.9650 1 180.00 ! LIPID methyl acetate OG2D1 CG2O2 OG302 CG311 3.8500 2 180.00 ! LIPID methyl acetate OG2D1 CG2O2 OG302 CG321 0.9650 1 180.00 ! LIPID methyl acetate OG2D1 CG2O2 OG302 CG321 3.8500 2 180.00 ! LIPID methyl acetate OG2D1 CG2O2 OG302 CG331 0.9650 1 180.00 ! LIPID methyl acetate OG2D1 CG2O2 OG302 CG331 3.8500 2 180.00 ! LIPID methyl acetate ! corrected kevo, 01/08 CG321 CG2O2 OG303 PG1 3.0312 1 180.00 ! PHDP, by ac_aa CG321 CG2O2 OG303 PG1 0.4069 2 180.00 ! PHDP, by ac_aa CG321 CG2O2 OG303 PG2 0.7386 2 180.00 ! PHD, by ac_aa OG2D1 CG2O2 OG303 PG1 0.1216 1 0.00 ! PHDP, by ac_aa OG2D1 CG2O2 OG303 PG1 3.3569 2 180.00 ! PHDP, by ac_aa OG2D1 CG2O2 OG303 PG2 1.3340 1 180.00 ! PHD, by ac_aa OG2D1 CG2O2 OG303 PG2 3.8671 2 180.00 ! PHD, by ac_aa CG2DC1 CG2O2 OG311 HGP1 0.9745 1 180.00 ! DYAP, by ac_aa CG2DC1 CG2O2 OG311 HGP1 2.6951 2 180.00 ! DYAP, by ac_aa CG2DC1 CG2O2 OG311 HGP1 0.0795 3 180.00 ! DYAP, by ac_aa CG2DC1 CG2O2 OG311 HGP1 0.1854 6 180.00 ! DYAP, by ac_aa CG2DC2 CG2O2 OG311 HGP1 0.9745 1 180.00 ! DYAP, by ac_aa CG2DC2 CG2O2 OG311 HGP1 2.6951 2 180.00 ! DYAP, by ac_aa CG2DC2 CG2O2 OG311 HGP1 0.0795 3 180.00 ! DYAP, by ac_aa CG2DC2 CG2O2 OG311 HGP1 0.1854 6 180.00 ! DYAP, by ac_aa CG2R61 CG2O2 OG311 HGP1 0.9750 1 180.00 ! ZOIC, benzoic acid, jal CG2R61 CG2O2 OG311 HGP1 2.7000 2 180.00 ! ZOIC, benzoic acid, jal CG2R61 CG2O2 OG311 HGP1 0.0500 3 180.00 ! ZOIC, benzoic acid, jal CG2R61 CG2O2 OG311 HGP1 0.2500 6 180.00 ! ZOIC, benzoic acid, jal CG311 CG2O2 OG311 HGP1 2.0500 2 180.00 ! drug design project, xxwy CG321 CG2O2 OG311 HGP1 2.0500 2 180.00 ! PROT adm jr, 10/17/90, acetic Acid C-Oh rotation barrier CG331 CG2O2 OG311 HGP1 2.0500 2 180.00 ! PROT adm jr, 10/17/90, acetic Acid C-Oh rotation barrier OG2D1 CG2O2 OG311 HGP1 2.0500 2 180.00 ! PROT adm jr, 10/17/90, acetic Acid C-Oh rotation barrier HGR52 CG2O2 OG311 HGP1 3.4500 2 180.00 ! FORH, formic acid, xxwy CG2R61 CG2O2 SG311 CG321 0.5327 2 180.00 ! JJJ, by ac_aa CG2R61 CG2O2 SG311 CG321 0.5201 3 0.00 ! JJJ, by ac_aa CG321 CG2O2 SG311 CG321 0.8474 1 0.00 ! MCS, by ac_aa CG321 CG2O2 SG311 CG321 0.2719 2 180.00 ! MCS, by ac_aa CG321 CG2O2 SG311 CG321 0.3774 3 0.00 ! MCS, by ac_aa CG321 CG2O2 SG311 CG321 0.6743 4 180.00 ! MCS, by ac_aa CG321 CG2O2 SG311 CG321 0.5849 6 0.00 ! MCS, by ac_aa CG321 CG2O2 SG311 CG331 1.4889 1 180.00 ! CYG, by ac_aa CG321 CG2O2 SG311 CG331 1.8460 2 180.00 ! CYG, by ac_aa CG331 CG2O2 SG311 CG321 0.5953 1 0.00 ! CYG, by ac_aa CG331 CG2O2 SG311 CG321 2.9267 2 180.00 ! CYG, by ac_aa OG2D1 CG2O2 SG311 CG321 0.0148 1 0.00 ! MCS, by ac_aa OG2D1 CG2O2 SG311 CG321 2.3067 2 180.00 ! MCS, by ac_aa OG2D1 CG2O2 SG311 CG321 0.1313 3 180.00 ! MCS, by ac_aa OG2D1 CG2O2 SG311 CG331 2.0111 1 180.00 ! CYG, by ac_aa OG2D1 CG2O2 SG311 CG331 3.3368 2 180.00 ! CYG, by ac_aa OG2D2 CG2O3 CG2O5 CG2R61 0.3000 2 180.00 ! BIPHENYL ANALOGS unmodified, peml OG2D2 CG2O3 CG2O5 CG321 0.2631 2 0.00 ! 26P, by ac_aa OG2D2 CG2O3 CG2O5 OG2D3 0.3000 2 180.00 ! BIPHENYL ANALOGS unmodified, peml OG2D2 CG2O3 CG2R61 CG2R61 3.1000 2 180.00 ! BIPHENYL ANALOGS, peml OG2D2 CG2O3 CG301 CG331 0.0500 6 180.00 ! AMOL, alpha-methoxy-lactic acid, og OG2D2 CG2O3 CG301 OG301 0.5500 2 180.00 ! AMOL, alpha-methoxy-lactic acid, og OG2D2 CG2O3 CG301 OG303 0.5500 2 180.00 ! from OG2D2 CG2O3 CG301 OG301, PENALTY= 3 QPA OG2D2 CG2O3 CG301 OG311 1.1100 2 180.00 ! AMOL, alpha-methoxy-lactic acid, og OG2D2 CG2O3 CG301 SG311 3.3416 1 180.00 ! QPA, by ac_aa OG2D2 CG2O3 CG301 SG311 0.7693 2 180.00 ! QPA, by ac_aa OG2D2 CG2O3 CG301 SG311 6.8501 3 0.00 ! QPA, by ac_aa OG2D2 CG2O3 CG311 CG2O1 0.0052 1 0.00 ! FGL, by ac_aa OG2D2 CG2O3 CG311 CG2O1 0.4220 2 180.00 ! FGL, by ac_aa OG2D2 CG2O3 CG311 CG2O1 0.0383 3 180.00 ! FGL, by ac_aa OG2D2 CG2O3 CG311 CG2O2 0.3790 2 180.00 ! CGUH, by ac_aa OG2D2 CG2O3 CG311 CG2O3 8.5410 1 180.00 ! CGU, by ac_aa OG2D2 CG2O3 CG311 CG2O3 0.1886 2 180.00 ! CGU, by ac_aa OG2D2 CG2O3 CG311 CG2O3 2.9934 3 0.00 ! CGU, by ac_aa OG2D2 CG2O3 CG311 CG2R61 0.00 1 0.00 ! FBIF, Fatty acid Binding protein Inhibitor F, cacha. Was 3.1 2 180 ==> reset by kevo. re-optimize!!! OG2D2 CG2O3 CG311 CG2R62 3.1000 2 180.00 ! HCU, from OG2D2 CG2O3 CG311 CG2R61, yxu, RNA OG2D2 CG2O3 CG311 CG311 0.0500 6 180.00 ! PROT C-terminal AA - standard parameter OG2D2 CG2O3 CG311 CG321 0.0500 6 180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK) OG2D2 CG2O3 CG311 CG331 0.0500 6 180.00 ! deleteme DELETEME (we want to use wildcarting) OG2D2 CG2O3 CG311 NG2R53 0.00 1 0.00 ! drug design project, xxwy OG2D2 CG2O3 CG311 NG2S1 0.00 6 180.00 ! GA, Glut Acid CDCA Amide, cacha OG2D2 CG2O3 CG311 OG301 0.5500 2 180.00 ! og amop mp2/ccpvtz OG2D2 CG2O3 CG311 OG302 0.5500 2 180.00 ! from OG2D2 CG2O3 CG311 OG301, PENALTY= 0.5 ASL OG2D2 CG2O3 CG311 OG311 0.8500 2 180.00 ! HCU, yxu, 17/4,13, RNA OG2D2 CG2O3 CG311 SG311 2.3619 1 0.00 ! CML, by ac_aa OG2D2 CG2O3 CG311 SG311 0.6083 2 180.00 ! 0TD, by ac_aa OG2D2 CG2O3 CG311 HGA1 0.0500 6 180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK) OG2D2 CG2O3 CG314 CG2R51 0.0000 1 0.00 ! from OG2D2 CG2O3 CG311 CG2R61, PENALTY= 9.5 143 OG2D2 CG2O3 CG314 CG302 0.8777 3 0.00 ! FLA, by ac_aa OG2D2 CG2O3 CG314 CG302 0.5224 4 0.00 ! FLA, by ac_aa OG2D2 CG2O3 CG314 CG311 0.0500 6 180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK) OG2D2 CG2O3 CG314 CG321 0.0500 6 180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK) OG2D2 CG2O3 CG314 CG331 0.0500 6 180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK) OG2D2 CG2O3 CG314 CG3C51 0.0500 6 180.00 ! from OG2D2 CG2O3 CG314 CG321, PENALTY= 10 5CS OG2D2 CG2O3 CG314 NG3P3 3.2000 2 180.00 ! PROT adm jr. 4/17/94, zwitterionic glycine OG2D2 CG2O3 CG314 HGA1 0.0500 6 180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK) OG2D2 CG2O3 CG321 CG2O2 0.8292 1 180.00 ! MCS, by ac_aa OG2D2 CG2O3 CG321 CG2O2 0.5686 2 180.00 ! MCS, by ac_aa OG2D2 CG2O3 CG321 CG2O2 1.4979 3 180.00 ! MCS, by ac_aa OG2D2 CG2O3 CG321 CG2R61 0.6000 2 180.00 ! bzac, yxu, RNA OG2D2 CG2O3 CG321 CG2R61 0.1000 4 0.00 ! bzac, yxu, RNA OG2D2 CG2O3 CG321 CG2R62 0.6000 2 180.00 ! 5CU, from bzac, yxu, RNA OG2D2 CG2O3 CG321 CG2R62 0.1000 4 0.00 ! 5CU, from bzac, yxu, RNA OG2D2 CG2O3 CG321 CG311 0.0500 6 180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK) OG2D2 CG2O3 CG321 CG314 0.0500 6 180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK) OG2D2 CG2O3 CG321 CG321 0.0500 6 180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK) OG2D2 CG2O3 CG321 CG331 0.0500 6 180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK) OG2D2 CG2O3 CG321 NG2S1 0.0500 6 180.00 ! GCA, Glycocholic Acid, cacha, 03/06 OG2D2 CG2O3 CG321 OG301 1.2800 2 180.00 ! OAU, yxu, RNA OG2D2 CG2O3 CG321 OG302 0.5500 2 180.00 ! from OG2D2 CG2O3 CG311 OG301, penalty= 4.5 ASB OG2D2 CG2O3 CG321 SG311 1.0503 2 180.00 ! CCS, by ac_aa OG2D2 CG2O3 CG321 HGA2 0.0500 6 180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK) OG2D2 CG2O3 CG322 CG321 0.1951 2 0.00 ! FGA4, by ac_aa OG2D2 CG2O3 CG322 FGA1 0.8107 2 180.00 ! FGA4, by ac_aa OG2D2 CG2O3 CG322 HGA6 0.0724 2 180.00 ! FGA4, by ac_aa OG2D2 CG2O3 CG324 NG3P2 2.9000 2 180.00 ! 5DU, yxu, RNA OG2D2 CG2O3 CG324 NG3P3 3.2000 2 180.00 ! PROT adm jr. 4/17/94, zwitterionic glycine OG2D2 CG2O3 CG324 HGA2 0.0500 6 180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK) OG2D2 CG2O3 CG331 HGA3 0.0500 6 180.00 ! PROT For side chains of asp,asn,glu,gln, (n=6) from KK(LK) OG2D2 CG2O3 CG3C51 CG3C52 0.1600 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 OG2D2 CG2O3 CG3C51 NG2S0 0.1600 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 OG2D2 CG2O3 CG3C51 HGA1 0.1600 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 OG2D2 CG2O3 CG3C53 CG3C52 0.1600 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 OG2D2 CG2O3 CG3C53 NG3P2 0.1600 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 OG2D2 CG2O3 CG3C53 HGA1 0.1600 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 OG2D2 CG2O3 NG2S1 CG311 1.7979 2 180.00 ! CXM, by ac_aa OG2D2 CG2O3 NG2S1 CG321 1.5528 1 0.00 ! KCX, by ac_aa OG2D2 CG2O3 NG2S1 CG321 2.1343 2 180.00 ! KCX, by ac_aa OG2D2 CG2O3 NG2S1 CG321 0.4844 3 0.00 ! KCX, by ac_aa OG2D2 CG2O3 NG2S1 CG321 0.1217 6 0.00 ! KCX, by ac_aa OG2D2 CG2O3 NG2S1 HGP1 0.6541 1 180.00 ! KCX, by ac_aa OG2D2 CG2O3 NG2S1 HGP1 0.2323 3 0.00 ! KCX, by ac_aa OG2D1 CG2O4 CG2R61 CG2R61 1.0800 2 180.00 ! ALDEHYDE benzaldehyde unmodified HGR52 CG2O4 CG2R61 CG2R61 1.0800 2 180.00 ! ALDEHYDE benzaldehyde unmodified OG2D1 CG2O4 CG2R62 CG2R62 1.0800 2 180.00 ! 5FC, yxu, RNA OG2D1 CG2O4 CG2R62 CG2R64 2.6000 1 180.00 ! 5FC, yxu, RNA OG2D1 CG2O4 CG2R62 CG2R64 1.8000 2 180.00 ! 5FC, yxu, RNA HGR52 CG2O4 CG2R62 CG2R62 1.0800 2 180.00 ! 5FC, yxu, RNA HGR52 CG2O4 CG2R62 CG2R64 1.5000 2 180.00 ! 5FC, yxu, RNA OG2D1 CG2O4 CG311 CG311 1.0500 1 180.00 ! amba, from OG2D1 CG2O4 CG321 CG331, not optimized, yxu, RNA OG2D1 CG2O4 CG311 CG311 0.4000 2 180.00 ! amba, from OG2D1 CG2O4 CG321 CG331, not optimized, yxu, RNA OG2D1 CG2O4 CG311 CG311 0.6000 3 180.00 ! amba, from OG2D1 CG2O4 CG321 CG331, not optimized, yxu, RNA OG2D1 CG2O4 CG311 CG311 0.1000 4 180.00 ! amba, from OG2D1 CG2O4 CG321 CG331, not optimized, yxu, RNA OG2D1 CG2O4 CG311 CG321 1.0500 1 180.00 ! from OG2D1 CG2O4 CG321 CG331, PENALTY= 4.9 LED OG2D1 CG2O4 CG311 CG321 0.4000 2 180.00 ! from OG2D1 CG2O4 CG321 CG331, PENALTY= 4.9 LED OG2D1 CG2O4 CG311 CG321 0.6000 3 180.00 ! from OG2D1 CG2O4 CG321 CG331, PENALTY= 4.9 LED OG2D1 CG2O4 CG311 CG321 0.1000 4 180.00 ! from OG2D1 CG2O4 CG321 CG331, PENALTY= 4.9 LED OG2D1 CG2O4 CG311 CG331 1.0500 1 180.00 ! from OG2D1 CG2O4 CG321 CG331, PENALTY= 4 LED LVN OG2D1 CG2O4 CG311 CG331 0.4000 2 180.00 ! from OG2D1 CG2O4 CG321 CG331, PENALTY= 4 LED LVN OG2D1 CG2O4 CG311 CG331 0.6000 3 180.00 ! from OG2D1 CG2O4 CG321 CG331, PENALTY= 4 LED LVN OG2D1 CG2O4 CG311 CG331 0.1000 4 180.00 ! from OG2D1 CG2O4 CG321 CG331, PENALTY= 4 LED LVN OG2D1 CG2O4 CG311 NG2S1 0.00 1 0.00 ! amba, from OG2D1 CG2O2 CG311 NG2S1, not optimized, yxu, RNA OG2D1 CG2O4 CG311 HGA1 0.00 3 180.00 ! amba, from OG2D1 CG2O4 CG321 HGA2, not optimized, yxu, RNA HGR52 CG2O4 CG311 CG311 0.00 3 180.00 ! amba, from HGR52 CG2O4 CG321 CG331, not optimized, yxu, RNA HGR52 CG2O4 CG311 CG321 0.0000 3 180.00 ! from HGR52 CG2O4 CG321 CG331, PENALTY= 4.9 LED HGR52 CG2O4 CG311 CG331 0.0000 3 180.00 ! from HGR52 CG2O4 CG321 CG331, PENALTY= 4 LED LVN HGR52 CG2O4 CG311 NG2S1 0.00 3 180.00 ! amba, from HGR52 CG2O4 CG321 CG331, not optimized, yxu, RNA HGR52 CG2O4 CG311 HGA1 0.00 3 180.00 ! amba, from HGR52 CG2O4 CG321 HGA2, not optimized, yxu, RNA OG2D1 CG2O4 CG321 CG331 1.0500 1 180.00 ! ALDEHYDE propionaldehyde unmodified OG2D1 CG2O4 CG321 CG331 0.4000 2 180.00 ! ALDEHYDE propionaldehyde unmodified OG2D1 CG2O4 CG321 CG331 0.6000 3 180.00 ! ALDEHYDE propionaldehyde unmodified OG2D1 CG2O4 CG321 CG331 0.1000 4 180.00 ! ALDEHYDE propionaldehyde unmodified OG2D1 CG2O4 CG321 NG2R51 1.4365 1 180.00 ! C12, by ac_aa OG2D1 CG2O4 CG321 NG2R51 1.4431 2 180.00 ! C12, by ac_aa OG2D1 CG2O4 CG321 CLGA1 0.1000 1 0.00 ! ALDEHYDE chloracetaldehyde unmodified OG2D1 CG2O4 CG321 CLGA1 1.00 2 180.00 ! ALDEHYDE chloracetaldehyde unmodified OG2D1 CG2O4 CG321 CLGA1 0.5500 3 180.00 ! ALDEHYDE chloracetaldehyde unmodified OG2D1 CG2O4 CG321 HGA2 0.00 3 180.00 ! PALD, Propionaldehyde, PROT adm jr. 3/19/92, from lipid methyl acetate (unmodified because this may not be analogous to AALD) HGR52 CG2O4 CG321 CG331 0.00 3 180.00 ! PALD, Propionaldehyde, PROT adm jr. 3/19/92, from lipid methyl acetate unmodified HGR52 CG2O4 CG321 NG2R51 0.5924 3 0.00 ! C12, by ac_aa HGR52 CG2O4 CG321 CLGA1 0.00 3 180.00 ! CALD, Chloroacetaldehyde, PROT adm jr. 3/19/92, from lipid methyl acetate unmodified HGR52 CG2O4 CG321 HGA2 0.00 3 180.00 ! acetaldehyde, adm 11/08 OG2D1 CG2O4 CG331 HGA3 0.2000 3 180.00 ! AALD, acetaldehyde, adm 11/08 HGR52 CG2O4 CG331 HGA3 0.00 3 180.00 ! acetaldehyde, adm 11/08 CG3C41 CG2O4 CG3C41 OG3C51 0.0953 3 0.00 ! 3OXT, ozyo CG3C41 CG2O4 CG3C41 HGA2 0.0350 3 180.00 ! 3OXT, ozyo OG2D1 CG2O4 CG3C41 CG3C41 0.0995 2 0.00 ! 2OXT, ozyo, 04/19 OG2D1 CG2O4 CG3C41 HGA2 0.4558 3 180.00 ! 2OXT, ozyo, 04/19 OG2D3 CG2O4 CG3C41 OG3C51 0.1761 2 0.00 ! 3OXT, ozyo OG2D3 CG2O4 CG3C41 HGA2 0.2268 3 0.00 ! 3OXT, ozyo OG3C51 CG2O4 CG3C41 CG3C41 0.1026 3 180.00 ! 2OXT, ozyo, 04/19 OG3C51 CG2O4 CG3C41 HGA2 0.1223 3 180.00 ! 2OXT, ozyo, 04/19 CG3C41 CG2O4 OG3C51 CG3C41 0.1828 2 180.00 ! 2OXT, ozyo, 04/19 OG2D1 CG2O4 OG3C51 CG3C41 0.0389 2 0.00 ! 2OXT, ozyo, 04/19 CG2DC1 CG2O5 CG2O5 CG2R51 0.0003 2 180.00 ! TRQ, by ac_aa CG2DC1 CG2O5 CG2O5 OG2D3 0.0241 2 180.00 ! TRQ, by ac_aa CG2DC2 CG2O5 CG2O5 CG2R51 0.0003 2 180.00 ! TRQ, by ac_aa CG2DC2 CG2O5 CG2O5 OG2D3 0.0241 2 180.00 ! TRQ, by ac_aa CG2R51 CG2O5 CG2O5 OG2D3 0.0069 2 180.00 ! TRQ, by ac_aa OG2D3 CG2O5 CG2O5 OG2D3 0.2336 2 180.00 ! TRQ, by ac_aa CG2DC1 CG2O5 CG2R51 CG2R51 0.0369 2 180.00 ! sb_ot 2021, from CG2DC2 CG2O5 CG2R51 CG2R51 CG2DC1 CG2O5 CG2R51 NG2R51 1.5853 2 180.00 ! sb_ot 2021, from CG2DC2 CG2O5 CG2R51 NG2R51 CG2DC2 CG2O5 CG2R51 CG2R51 0.0369 2 180.00 ! sb_ot 2021, from CG2DC2 CG2O5 CG2R51 CG2R51 CG2DC2 CG2O5 CG2R51 NG2R51 1.5853 2 180.00 ! sb_ot 2021, from CG2DC2 CG2O5 CG2R51 NG2R51 CG2O5 CG2O5 CG2R51 CG2R51 0.0219 2 180.00 ! TRQ, by ac_aa CG2O5 CG2O5 CG2R51 NG2R51 1.7090 2 180.00 ! TRQ, by ac_aa OG2D3 CG2O5 CG2R51 CG2R51 1.0925 2 180.00 ! TRQ, by ac_aa OG2D3 CG2O5 CG2R51 NG2R51 1.9104 2 180.00 ! TRQ, by ac_aa CG2O3 CG2O5 CG2R61 CG2R61 1.5850 2 180.00 ! BIPHENYL ANALOGS unmodified, peml; verified by mcs CG2R61 CG2O5 CG2R61 CG2R61 0.9065 2 180.00 ! PBF, by ac_aa CG311 CG2O5 CG2R61 CG2R61 1.5850 2 180.00 ! BIPHENYL ANALOGS unmodified, peml CG321 CG2O5 CG2R61 CG2R61 0.2700 2 180.00 ! PHEK, phenyl ethyl ketone, mcs CG331 CG2O5 CG2R61 CG2R61 0.2500 2 180.00 ! PHMK, phenyl methyl ketone, mcs OG2D3 CG2O5 CG2R61 CG2R61 1.5850 2 180.00 ! BIPHENYL ANALOGS unmodified, peml; verified by mcs CG2R61 CG2O5 CG311 OG311 0.00 2 180.00 ! BIPHENYL ANALOGS unmodified, peml CG2R61 CG2O5 CG311 OG312 0.00 2 0.00 ! BIPHENYL ANALOGS unmodified, peml CG2R61 CG2O5 CG311 HGA1 0.00 1 180.00 ! BIPHENYL ANALOGS unmodified, peml OG2D3 CG2O5 CG311 OG311 0.00 2 0.00 ! reverted to BIPHENYL ANALOGS unmodified, peml OG2D3 CG2O5 CG311 OG312 0.00 2 180.00 ! reverted to BIPHENYL ANALOGS unmodified, peml OG2D3 CG2O5 CG311 HGA1 0.00 1 0.00 ! PROT Alanine Dipeptide ab initio calc's (LK) unmodified CG2O3 CG2O5 CG321 CG321 0.5088 1 180.00 ! 26P, by ac_aa CG2O3 CG2O5 CG321 CG321 0.1204 2 0.00 ! 26P, by ac_aa CG2O3 CG2O5 CG321 CG321 0.0571 3 0.00 ! 26P, by ac_aa CG2O3 CG2O5 CG321 HGA2 0.0063 3 180.00 ! 26P, by ac_aa CG2R61 CG2O5 CG321 CG331 0.4000 1 0.00 ! PHEK, phenyl ethyl ketone, mcs CG2R61 CG2O5 CG321 CG331 0.1700 2 180.00 ! PHEK, phenyl ethyl ketone, mcs CG2R61 CG2O5 CG321 CG331 0.1300 3 180.00 ! PHEK, phenyl ethyl ketone, mcs CG2R61 CG2O5 CG321 CG331 0.1000 6 180.00 ! PHEK, phenyl ethyl ketone, mcs CG2R61 CG2O5 CG321 HGA2 0.1000 3 0.00 ! PHEK, phenyl ethyl ketone; from 3ACP, 3-acetylpyridine; mcs CG321 CG2O5 CG321 CG321 0.7500 1 0.00 ! CHON, cyclohexanone; from BTON, butanone; yapol CG321 CG2O5 CG321 CG321 0.1800 2 180.00 ! CHON, cyclohexanone; from BTON, butanone; yapol CG321 CG2O5 CG321 CG321 0.0650 3 0.00 ! CHON, cyclohexanone; from BTON, butanone; yapol CG321 CG2O5 CG321 CG321 0.0300 6 0.00 ! CHON, cyclohexanone; from BTON, butanone; yapol CG321 CG2O5 CG321 SG311 1.6456 1 0.00 ! from CG331 CG2O5 CG321 SG311, CYD CG321 CG2O5 CG321 SG311 0.9560 2 180.00 ! from CG331 CG2O5 CG321 SG311, CYD CG321 CG2O5 CG321 SG311 0.1334 3 0.00 ! from CG331 CG2O5 CG321 SG311, CYD CG321 CG2O5 CG321 HGA2 0.1000 3 0.00 ! CHON, cyclohexanone; from ACO, acetone; yapol CG331 CG2O5 CG321 CG321 0.7500 1 0.00 ! from CG331 CG2O5 CG321 CG331, PENALTY= 0.9 ONL CG331 CG2O5 CG321 CG321 0.1800 2 180.00 ! from CG331 CG2O5 CG321 CG331, PENALTY= 0.9 ONL CG331 CG2O5 CG321 CG321 0.0650 3 0.00 ! from CG331 CG2O5 CG321 CG331, PENALTY= 0.9 ONL CG331 CG2O5 CG321 CG321 0.0300 6 0.00 ! from CG331 CG2O5 CG321 CG331, PENALTY= 0.9 ONL CG331 CG2O5 CG321 CG331 0.7500 1 0.00 ! BTON, butanone, yapol CG331 CG2O5 CG321 CG331 0.1800 2 180.00 ! BTON, butanone, yapol CG331 CG2O5 CG321 CG331 0.0650 3 0.00 ! BTON, butanone, yapol CG331 CG2O5 CG321 CG331 0.0300 6 0.00 ! BTON, butanone, yapol CG331 CG2O5 CG321 SG311 1.6456 1 0.00 ! CSA, by ac_aa CG331 CG2O5 CG321 SG311 0.9560 2 180.00 ! CYD, by ac_aa CG331 CG2O5 CG321 SG311 0.1334 3 0.00 ! CSA, by ac_aa CG331 CG2O5 CG321 HGA2 0.1000 3 0.00 ! BTON, butanone; from ACO, acetone; yapol OG2D3 CG2O5 CG321 CG321 0.7500 1 180.00 ! CHON, cyclohexanone; from BTON, butanone; yapol OG2D3 CG2O5 CG321 CG321 0.1800 2 180.00 ! CHON, cyclohexanone; from BTON, butanone; yapol OG2D3 CG2O5 CG321 CG321 0.0650 3 180.00 ! CHON, cyclohexanone; from BTON, butanone; yapol OG2D3 CG2O5 CG321 CG321 0.0300 6 0.00 ! CHON, cyclohexanone; from BTON, butanone; yapol OG2D3 CG2O5 CG321 CG331 0.7500 1 180.00 ! BTON, butanone, yapol OG2D3 CG2O5 CG321 CG331 0.1800 2 180.00 ! BTON, butanone, yapol OG2D3 CG2O5 CG321 CG331 0.0650 3 180.00 ! BTON, butanone, yapol OG2D3 CG2O5 CG321 CG331 0.0300 6 0.00 ! BTON, butanone, yapol OG2D3 CG2O5 CG321 SG311 0.0082 2 180.00 ! CYD, by ac_aa OG2D3 CG2O5 CG321 SG311 0.1968 3 180.00 ! CYD, by ac_aa OG2D3 CG2O5 CG321 HGA2 0.00 3 0.00 ! BTON, butanone; from ACO, acetone; yapol CG2DC1 CG2O5 CG331 HGA3 0.1000 3 0.00 ! BEON, butenone; from ACO, acetone; mcs CG2DC2 CG2O5 CG331 HGA3 0.1000 3 0.00 ! BEON, butenone; from ACO, acetone; mcs CG2R61 CG2O5 CG331 HGA3 0.1000 3 0.00 ! 3ACP, 3-acetylpyridine; reset by kevo to ketone, RIMP2/cc-pVTZ//MP2/6-31G(d), adm 11/08 CG321 CG2O5 CG331 HGA3 0.1000 3 0.00 ! BTON, butanone; from ACO, acetone; yapol CG331 CG2O5 CG331 HGA3 0.1000 3 0.00 ! ketone, RIMP2/cc-pVTZ//MP2/6-31G(d), adm 11/08 OG2D3 CG2O5 CG331 HGA3 0.00 3 0.00 ! 3ACP, ACO; ketone, RIMP2/cc-pVTZ//MP2/6-31G(d), adm 11/08 NG2S1 CG2O6 NG2D1 CG2R64 1.88 2 180.0 ! flavin OG2D1 CG2O6 NG2D1 CG2R64 3.22 2 180.0 ! flavin NG2S1 CG2O6 NG2R51 CG2R51 1.4300 2 180.00 ! TICA model for D3R, xxwy NG2S1 CG2O6 NG2R51 CG2R51 0.1800 4 0.00 ! TICA model for D3R, xxwy OG2D1 CG2O6 NG2R51 CG2R51 1.4300 2 180.00 ! TICA model for D3R, xxwy OG2D1 CG2O6 NG2R51 CG2R51 0.1800 4 0.00 ! TICA model for D3R, xxwy NG2S1 CG2O6 NG2S0 CG2R61 1.3000 2 180.00 ! pmmu, yxu, RNA NG2S1 CG2O6 NG2S0 CG2R64 1.3000 2 180.00 ! 66A, from pmmu, yxu, RNA NG2S1 CG2O6 NG2S0 CG321 0.2000 2 180.00 ! H2U, yxu, RNA NG2S1 CG2O6 NG2S0 CG331 2.00 2 180.00 ! mmmu, yxu, RNA OG2D1 CG2O6 NG2S0 CG2R61 1.3000 2 180.00 ! pmmu, yxu, RNA OG2D1 CG2O6 NG2S0 CG2R64 1.3000 2 180.00 ! 66A, from pmmu, yxu, RNA OG2D1 CG2O6 NG2S0 CG321 2.8000 2 180.00 ! H2U, yxu, RNA OG2D1 CG2O6 NG2S0 CG331 2.3000 2 180.00 ! mmmu, yxu, RNA OG302 CG2O6 NG2S0 CG321 4.0000 2 180.00 ! from OG302 CG2O6 NG2S1 CG321, PENALTY= 10 BXT OG302 CG2O6 NG2S0 CG321 0.9500 4 0.00 ! from OG302 CG2O6 NG2S1 CG321, PENALTY= 10 BXT OG302 CG2O6 NG2S0 CG331 4.0000 2 180.00 ! from OG302 CG2O6 NG2S1 CG331, PENALTY= 10 BXT OG302 CG2O6 NG2S0 CG331 0.9500 4 0.00 ! from OG302 CG2O6 NG2S1 CG331, PENALTY= 10 BXT NG2D1 CG2O6 NG2S1 CG2O1 0.22 2 180.0 ! flavin NG2D1 CG2O6 NG2S1 HGP1 1.09 2 180.0 ! flavin NG2R51 CG2O6 NG2S1 CG331 8.00 2 180.00 ! TICA model for D3R, xxwy NG2R51 CG2O6 NG2S1 CG331 0.9500 4 0.00 ! TICA model for D3R, xxwy NG2R51 CG2O6 NG2S1 HGP1 4.00 2 180.00 ! TICA model for D3R, xxwy NG2S0 CG2O6 NG2S1 CG2O1 1.3000 2 180.00 ! H2U, yxu, RNA NG2S0 CG2O6 NG2S1 CG311 1.2000 1 180.00 ! 66A, from mmmu, yxu, RNA NG2S0 CG2O6 NG2S1 CG311 1.5000 2 180.00 ! 66A, from mmmu, yxu, RNA NG2S0 CG2O6 NG2S1 CG331 1.2000 1 180.00 ! mmmu, yxu, RNA NG2S0 CG2O6 NG2S1 CG331 1.5000 2 180.00 ! mmmu, yxu, RNA NG2S0 CG2O6 NG2S1 HGP1 0.9000 2 180.00 ! H2U, yxu, RNA NG2S1 CG2O6 NG2S1 CG2R61 1.6000 2 180.00 ! mpyu, yxu, 12/2015, RNA NG2S1 CG2O6 NG2S1 CG2R61 0.7000 3 0.00 ! mpyu, yxu, 12/2015, RNA NG2S1 CG2O6 NG2S1 CG2R64 2.00 1 180.00 ! HNA, from pymu, yxu, 12/2015, increase to enhance trans (with intra HB), not transferable yet, RNA NG2S1 CG2O6 NG2S1 CG2R64 1.1000 2 180.00 ! HNA, from pymu, yxu, 12/2015, RNA NG2S1 CG2O6 NG2S1 CG2R64 0.7000 3 0.00 ! HNA, from pymu, yxu, 12/2015, RNA NG2S1 CG2O6 NG2S1 CG311 0.8000 1 0.00 ! HNA, from 12mu, yxu, RNA NG2S1 CG2O6 NG2S1 CG321 0.8000 1 0.00 ! 6GA, from 12mu, yxu, RNA NG2S1 CG2O6 NG2S1 CG331 1.6000 1 0.00 ! S132R, from NMTU, pram NG2S1 CG2O6 NG2S1 CG331 2.5000 2 180.00 ! S132R, from NMTU, pram NG2S1 CG2O6 NG2S1 HGP1 1.5000 2 180.00 ! HNA, from pymu, cgenff_xyu, yxu, 12/2015, RNA NG2S2 CG2O6 NG2S1 CG321 1.6000 1 0.00 ! from NG2S1 CG2O6 NG2S1 CG331, PENALTY= 1.9 CIR THIC NG2S2 CG2O6 NG2S1 CG321 2.5000 2 180.00 ! from NG2S1 CG2O6 NG2S1 CG331, PENALTY= 1.9 CIR THIC NG2S2 CG2O6 NG2S1 CG331 1.6000 1 0.00 ! from NG2S1 CG2O6 NG2S1 CG331, penalty= 1 THIC NG2S2 CG2O6 NG2S1 CG331 2.5000 2 180.00 ! from NG2S1 CG2O6 NG2S1 CG331, penalty= 1 THIC NG2S2 CG2O6 NG2S1 HGP1 4.0000 2 180.00 ! from NG2R51 CG2O6 NG2S1 HGP1, PENALTY= 10 CIR THIC OG2D1 CG2O6 NG2S1 CG2O1 0.46 2 180.0 ! flavin OG2D1 CG2O6 NG2S1 CG2R61 2.00 2 180.00 ! mpyu, yxu, RNA OG2D1 CG2O6 NG2S1 CG2R64 2.00 2 180.00 ! HNA, from pymu, yxu, 12/2015, RNA OG2D1 CG2O6 NG2S1 CG311 4.00 2 180.00 ! HNA, from OG2D1 CG2O6 NG2S1 CG321, yxu, RNA OG2D1 CG2O6 NG2S1 CG311 0.9500 4 0.00 ! HNA, from OG2D1 CG2O6 NG2S1 CG321, yxu, RNA OG2D1 CG2O6 NG2S1 CG321 4.00 2 180.00 ! DECB, diethyl carbamate, from DMCB, cacha & xxwy OG2D1 CG2O6 NG2S1 CG321 0.9500 4 0.00 ! DECB, diethyl carbamate, from DMCB, cacha & xxwy OG2D1 CG2O6 NG2S1 CG331 4.00 2 180.00 ! DMCB, dimethyl carbamate, cacha & xxwy OG2D1 CG2O6 NG2S1 CG331 0.9500 4 0.00 ! DMCB, dimethyl carbamate, cacha & xxwy OG2D1 CG2O6 NG2S1 HGP1 0.00 2 180.00 ! DMCB & DECB, dimethyl & diehtyl carbamate, cacha & kevo OG302 CG2O6 NG2S1 CG311 4.00 2 180.00 ! HWG, from OG302 CG2O6 NG2S1 CG321, yxu, RNA OG302 CG2O6 NG2S1 CG311 0.9500 4 0.00 ! HWG, from OG302 CG2O6 NG2S1 CG321, yxu, RNA OG302 CG2O6 NG2S1 CG321 4.00 2 180.00 ! DECB, diethyl carbamate, from DMCB, cacha & xxwy OG302 CG2O6 NG2S1 CG321 0.9500 4 0.00 ! DECB, diethyl carbamate, from DMCB, cacha & xxwy OG302 CG2O6 NG2S1 CG331 4.00 2 180.00 ! DMCB, dimethyl carbamate, cacha & xxwy OG302 CG2O6 NG2S1 CG331 0.9500 4 0.00 ! DMCB, dimethyl carbamate, cacha & xxwy OG302 CG2O6 NG2S1 HGP1 0.00 2 180.00 ! DMCB & DECB, dimethyl & diehtyl carbamate, cacha & kevo SG2D1 CG2O6 NG2S1 CG321 2.6976 1 0.00 ! from SG2D1 CG2O6 NG2S1 CG331, THIC SG2D1 CG2O6 NG2S1 CG321 1.0987 2 180.00 ! from SG2D1 CG2O6 NG2S1 CG331, THIC SG2D1 CG2O6 NG2S1 CG331 2.6976 1 0.00 ! THIC, by ac_aa SG2D1 CG2O6 NG2S1 CG331 1.0987 2 180.00 ! THIC, by ac_aa SG2D1 CG2O6 NG2S1 HGP1 0.0014 2 180.00 ! THIC, by ac_aa NG2S1 CG2O6 NG2S2 HGP1 1.5000 2 180.00 ! from NG2S2 CG2O6 NG2S2 HGP1, PENALTY= 1 CIR THIC NG2S2 CG2O6 NG2S2 HGP1 1.5000 2 180.00 ! UREA, Urea OG2D1 CG2O6 NG2S2 HGP1 1.4000 2 180.00 ! PROT adm jr. 4/10/91, acetamide update NOW UREA ==> re-optimize??? SG2D1 CG2O6 NG2S2 HGP1 0.0029 2 180.00 ! THIC, by ac_aa SG311 CG2O6 NG2S2 HGP1 1.1878 2 180.00 ! QCS, by ac_aa NG2S0 CG2O6 OG302 CG321 2.2000 2 180.00 ! from NG2S1 CG2O6 OG302 CG321, penalty= 1 BXT NG2S0 CG2O6 OG302 CG321 0.1000 3 180.00 ! from NG2S1 CG2O6 OG302 CG321, penalty= 1 BXT NG2S1 CG2O6 OG302 CG321 0.1500 1 180.00 ! DECB, diethyl carbamate, cacha & xxwy NG2S1 CG2O6 OG302 CG321 2.2000 2 180.00 ! DECB, diethyl carbamate, cacha & xxwy NG2S1 CG2O6 OG302 CG321 0.1000 3 180.00 ! DECB, diethyl carbamate, cacha & xxwy NG2S1 CG2O6 OG302 CG331 0.2500 1 0.00 ! DMCB, dimethyl carbamate, cacha & xxwy NG2S1 CG2O6 OG302 CG331 1.8500 2 180.00 ! DMCB, dimethyl carbamate, cacha & xxwy NG2S1 CG2O6 OG302 CG331 0.1200 3 180.00 ! DMCB, dimethyl carbamate, cacha & xxwy OG2D1 CG2O6 OG302 CG321 0.1500 1 0.00 ! DECB, diethyl carbamate, cacha & xxwy OG2D1 CG2O6 OG302 CG321 2.2000 2 180.00 ! DECB, diethyl carbamate, cacha & xxwy OG2D1 CG2O6 OG302 CG321 0.1000 3 0.00 ! DECB, diethyl carbamate, cacha & xxwy OG2D1 CG2O6 OG302 CG331 0.2500 1 180.00 ! DMCB, dimethyl carbamate, cacha & xxwy OG2D1 CG2O6 OG302 CG331 1.8500 2 180.00 ! DMCB, dimethyl carbamate, cacha & xxwy OG2D1 CG2O6 OG302 CG331 0.1200 3 0.00 ! DMCB, dimethyl carbamate, cacha & xxwy OG302 CG2O6 OG302 CG321 0.1000 1 180.00 ! DECA, diethyl carbonate, xxwy OG302 CG2O6 OG302 CG321 3.1000 2 180.00 ! DECA, diethyl carbonate, xxwy OG302 CG2O6 OG302 CG331 0.5500 1 180.00 ! DMCA, dimethyl carbonate, xxwy OG302 CG2O6 OG302 CG331 2.9500 2 180.00 ! DMCA, dimethyl carbonate, xxwy OG2D2 CG2O6 OG311 HGP1 2.00 2 180.00 ! CO31, bicarbonate, MP2/6-31G* dihedral scan, xxwy NG2S2 CG2O6 SG311 CG321 1.8545 2 180.00 ! QCS, by ac_aa OG2D1 CG2O6 SG311 CG321 0.7898 2 180.00 ! QCS, by ac_aa SG2D1 CG2O6 SG311 CG331 0.1000 1 180.00 ! DMTT, dimethyl trithiocarbonate, kevo SG2D1 CG2O6 SG311 CG331 2.1300 2 180.00 ! DMTT, dimethyl trithiocarbonate, kevo SG311 CG2O6 SG311 CG331 0.1000 1 0.00 ! DMTT, dimethyl trithiocarbonate, kevo SG311 CG2O6 SG311 CG331 2.1300 2 180.00 ! DMTT, dimethyl trithiocarbonate, kevo OG2D5 CG2O7 NG2D1 CG331 0.4000 2 180.00 ! MICY, methyl isocyanate, xxwy CG1N1 CG2R51 CG2R51 NG2R51 2.2000 2 180.00 ! DCG, yxu, RNA CG1N1 CG2R51 CG2R51 HGR52 0.00 2 180.00 ! DCG, yxu, RNA CG2DC1 CG2R51 CG2R51 CG2O5 0.0000 2 180.00 ! TRQ, by ac_aa CG2DC1 CG2R51 CG2R51 CG2R51 0.0000 2 180.00 ! TRQ, by ac_aa CG2DC1 CG2R51 CG2R51 CG321 0.0000 2 180.00 ! TRQ, by ac_aa CG2DC1 CG2R51 CG2R51 NG2R51 0.0033 2 180.00 ! TRQ, by ac_aa CG2DC1 CG2R51 CG2R51 OG311 1.9875 2 180.00 ! CR8D, by ac_aa CG2DC1 CG2R51 CG2R51 HGR52 0.3739 2 180.00 ! SWG, by ac_aa CG2DC2 CG2R51 CG2R51 CG2O5 0.0000 2 180.00 ! TRQ, by ac_aa CG2DC2 CG2R51 CG2R51 CG2R51 0.0000 2 180.00 ! TRQ, by ac_aa CG2DC2 CG2R51 CG2R51 CG321 0.0000 2 180.00 ! TRQ, by ac_aa CG2DC2 CG2R51 CG2R51 NG2R51 0.0033 2 180.00 ! TRQ, by ac_aa CG2DC2 CG2R51 CG2R51 OG311 1.9875 2 180.00 ! CR8D, by ac_aa CG2DC2 CG2R51 CG2R51 HGR52 0.3739 2 180.00 ! SWG, by ac_aa CG2N2 CG2R51 CG2R51 NG2R51 2.4000 2 180.00 ! RCG, yxu, RNA CG2N2 CG2R51 CG2R51 HGR52 1.1000 2 180.00 ! RCG, yxu, RNA CG2O1 CG2R51 CG2R51 CG2R52 0.00 2 180.00 ! INCA model for D3R, xxwy CG2O1 CG2R51 CG2R51 CG321 0.00 2 180.00 ! INCA model for D3R, xxwy CG2O5 CG2R51 CG2R51 CG2R51 0.0000 2 180.00 ! 23 , from CG2O1 CG2R51 CG2R51 CG2R52, penalty= 5 TQQ TRQ CG2R51 CG2R51 CG2R51 CG2R51 15.00 2 180.00 ! PYRL, pyrrole CG2R51 CG2R51 CG2R51 CG2RC0 2.00 2 180.00 ! INDZ, indolizine, kevo CG2R51 CG2R51 CG2R51 CG2RC7 9.00 2 180.00 ! AZUL, Azulene, kevo CG2R51 CG2R51 CG2R51 CG321 4.3000 2 180.00 ! hpiz, from DWG, yxu CG2R51 CG2R51 CG2R51 CG324 4.3000 2 180.00 ! pnpa, from DWG, yxu, RNA CG2R51 CG2R51 CG2R51 CG331 4.3000 2 180.00 ! sidechai , from CG2R51 CG2R51 CG2R51 CG321, penalty= 0.9 32T THA3 THG2 CG2R51 CG2R51 CG2R51 CG3C52 4.00 2 180.00 ! CPDE, cyclopentadiene, kevo CG2R51 CG2R51 CG2R51 NG2R51 4.00 2 180.00 ! PYRL, pyrrole CG2R51 CG2R51 CG2R51 NG2R57 4.00 2 180.00 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51 CG2R51 NG2R51; lf CG2R51 CG2R51 CG2R51 NG2RC0 16.00 2 180.00 ! INDZ, indolizine, kevo CG2R51 CG2R51 CG2R51 OG2R50 8.5000 2 180.00 ! FURA, furan CG2R51 CG2R51 CG2R51 SG2R50 8.5000 2 180.00 ! THIP, thiophene CG2R51 CG2R51 CG2R51 SG3O2 1.6000 2 180.00 ! TSPD model for D3R, xxwy CG2R51 CG2R51 CG2R51 HGR51 1.00 2 180.00 ! PYRL, pyrrole CG2R51 CG2R51 CG2R51 HGR52 1.5000 2 180.00 ! PYRL, pyrrole CG2R52 CG2R51 CG2R51 CG3C52 6.6000 2 180.00 ! 2HPR, 2H-pyrrole !1,(1a), kevo CG2R52 CG2R51 CG2R51 CG3C54 7.5000 2 180.00 ! 2HPP, 2H-pyrrole.H+ 1a, kevo CG2R52 CG2R51 CG2R51 NG2R51 12.00 2 180.00 ! PYRZ, pyrazole CG2R52 CG2R51 CG2R51 OG2R50 9.5000 2 180.00 ! ISOX, isoxazole CG2R52 CG2R51 CG2R51 SG2R50 8.5000 2 180.00 ! ISOT, isothiazole CG2R52 CG2R51 CG2R51 HGR51 2.6000 2 180.00 ! 2HPR, 2H-pyrrole; 2HPP, 2H-pyrrole.H+, kevo CG2R52 CG2R51 CG2R51 HGR52 1.5000 2 180.00 ! PYRZ, pyrazole CG2R53 CG2R51 CG2R51 CG3C52 6.6000 2 180.00 ! B2FO, from CG2R52 CG2R51 CG2R51 CG3C52, ctsai CG2R53 CG2R51 CG2R51 HGR51 2.6000 2 180.00 ! B2FO, from CG2R52 CG2R51 CG2R51 HGR51, ctsai CG2R57 CG2R51 CG2R51 NG2R51 4.00 2 180.00 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51 CG2R51 NG2R51; lf CG2R57 CG2R51 CG2R51 HGR52 1.5000 2 180.00 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51 CG2R51 HGR52; lf CG2RC0 CG2R51 CG2R51 CG3C52 6.9000 2 180.00 ! INDE, indene, kevo CG2RC0 CG2R51 CG2R51 NG2R51 4.00 2 180.00 ! PROT JWK 05/14/91 fit to indole CG2RC0 CG2R51 CG2R51 OG2R50 8.5000 2 180.00 ! ZFUR, benzofuran, kevo CG2RC0 CG2R51 CG2R51 OG311 4.8815 2 180.00 ! TRO, by ac_aa CG2RC0 CG2R51 CG2R51 SG2R50 8.5000 2 180.00 ! ZTHP, benzothiophene, kevo CG2RC0 CG2R51 CG2R51 HGR51 2.8000 2 180.00 ! INDO/TRP CG2RC0 CG2R51 CG2R51 HGR52 2.8000 2 180.00 ! INDO/TRP CG2RC7 CG2R51 CG2R51 HGR51 2.7000 2 180.00 ! AZUL, Azulene, kevo CG311 CG2R51 CG2R51 NG2R51 3.0000 2 180.00 ! from CG321 CG2R51 CG2R51 NG2R51, PENALTY= 0.6 HTR CG311 CG2R51 CG2R51 HGR52 1.0000 2 180.00 ! from CG321 CG2R51 CG2R51 HGR52, PENALTY= 0.6 HTR CG314 CG2R51 CG2R51 CG3C51 6.6114 2 180.00 ! 143, by ac_aa CG314 CG2R51 CG2R51 HGR51 2.1898 2 180.00 ! 143, by ac_aa CG321 CG2R51 CG2R51 CG321 2.00 2 180.00 ! TICA model for D3R, xxwy CG321 CG2R51 CG2R51 CG331 0.5000 2 180.00 ! HWG, from MWG, yxu, RNA CG321 CG2R51 CG2R51 CG3C50 7.0576 2 180.00 ! from CG3C50 CG2R51 CG2R51 CG331, R1A CG321 CG2R51 CG2R51 CG3C52 5.2460 2 180.00 ! R1A, by ac_aa1 CG321 CG2R51 CG2R51 NG2R50 3.00 2 180.00 ! PROT his, ADM JR., 7/22/89 CG321 CG2R51 CG2R51 NG2R51 3.00 2 180.00 ! PROT his, ADM JR., 7/22/89 CG321 CG2R51 CG2R51 NG2R52 2.5000 2 180.00 ! PROT his, adm jr., 6/27/90 CG321 CG2R51 CG2R51 OG311 0.0538 2 180.00 ! from CG331 CG2R51 CG2R51 OG311, TRO CG321 CG2R51 CG2R51 SG2R50 6.7517 2 180.00 ! from SG2R50 CG2R51 CG2R51 CG331, TZA4 CG321 CG2R51 CG2R51 HGR51 1.00 2 180.00 ! TICA model for D3R, xxwy CG321 CG2R51 CG2R51 HGR52 1.00 2 180.00 ! PROT his, adm jr., 6/27/90 CG324 CG2R51 CG2R51 NG2R51 3.00 2 180.00 ! prf, ashalini CG324 CG2R51 CG2R51 HGR51 1.00 2 180.00 ! pnpa, from DAG, yxu, RNA CG324 CG2R51 CG2R51 HGR52 1.00 2 180.00 ! prf, ashalini CG331 CG2R51 CG2R51 CG331 0.5000 2 180.00 ! MWG, yxu, RNA CG331 CG2R51 CG2R51 CG3C50 7.0576 2 180.00 ! R1A, by ac_aa CG331 CG2R51 CG2R51 CG3C51 6.0299 2 180.00 ! 143, by ac_aa CG331 CG2R51 CG2R51 CG3C52 6.0299 2 180.00 ! 143, by ac_aa CG331 CG2R51 CG2R51 NG2R50 3.00 2 180.00 ! PROT his, ADM JR., 7/22/89 CG331 CG2R51 CG2R51 NG2R51 3.00 2 180.00 ! PROT his, ADM JR., 7/22/89 CG331 CG2R51 CG2R51 NG2R52 2.5000 2 180.00 ! from CG321 CG2R51 CG2R51 NG2R52, penalty= 0.9 DDEP CG331 CG2R51 CG2R51 NG2RC0 4.3000 2 180.00 ! DWG, yxu, RNA CG331 CG2R51 CG2R51 OG311 0.0538 2 180.00 ! B2H, by ac_aa CG331 CG2R51 CG2R51 OG312 2.3284 2 180.00 ! C12, by ac_aa CG331 CG2R51 CG2R51 SG2R50 6.7517 2 180.00 ! TZA4, by ac_aa CG331 CG2R51 CG2R51 HGR51 1.0000 2 180.00 ! sidechai , from CG331 CG2R51 CG2R51 HGR52, penalty= 0.5 R1A THA3 THG2 CG331 CG2R51 CG2R51 HGR52 1.00 2 180.00 ! PROT his, adm jr., 6/27/90 CG3C50 CG2R51 CG2R51 CG3C50 12.0000 2 180.00 ! from CG3C52 CG2R51 CG2R51 CG3C52, PENALTY= 2.4 R1A CG3C50 CG2R51 CG2R51 HGR51 2.9000 2 180.00 ! from CG3C52 CG2R51 CG2R51 HGR51, PENALTY= 1.2 R1A CG3C51 CG2R51 CG2R51 CG3C51 12.00 2 180.00 ! 7GNM, from CG3C52 CG2R51 CG2R51 CG3C52, yxu, RNA CG3C51 CG2R51 CG2R51 CG3C52 12.00 2 180.00 ! cena, from CG3C52 CG2R51 CG2R51 CG3C52, yxu, RNA CG3C51 CG2R51 CG2R51 CG3C53 12.00 2 180.00 ! QUG, from CG3C52 CG2R51 CG2R51 CG3C52, yxu, RNA CG3C51 CG2R51 CG2R51 OG3C51 8.8900 2 180.00 ! from CG3C52 CG2R51 CG2R51 OG3C51, PENALTY= 0.4 143 CG3C51 CG2R51 CG2R51 HGR51 2.9000 2 180.00 ! QUG, from CG3C52 CG2R51 CG2R51 HGR51, yxu, RNA CG3C52 CG2R51 CG2R51 CG3C52 12.00 2 180.00 ! 3PRL, 3-pyrroline, kevo CG3C52 CG2R51 CG2R51 CG3C53 12.00 2 180.00 ! cpea, from CG3C52 CG2R51 CG2R51 CG3C52, yxu, RNA CG3C52 CG2R51 CG2R51 NG2R50 7.5000 2 180.00 ! 3HPR, 3H-pyrrole, kevo CG3C52 CG2R51 CG2R51 NG3C51 11.00 2 180.00 ! 2PRL, 2-pyrroline, kevo CG3C52 CG2R51 CG2R51 NG3P2 10.5000 2 180.00 ! 2PRP, 2-pyrroline.H+, kevo CG3C52 CG2R51 CG2R51 OG3C51 8.8900 2 180.00 ! 2DHF, 2,3-dihydrofuran, kevo CG3C52 CG2R51 CG2R51 HGR51 2.9000 2 180.00 ! 2HPR, 2H-pyrrole, kevo CG3C52 CG2R51 CG2R51 HGR52 5.8000 2 180.00 ! 2PRP, 2-pyrroline.H+; 2PRL, 2-pyrroline, kevo CG3C53 CG2R51 CG2R51 HGR51 4.2500 2 180.00 ! QUG, from CG3C54 CG2R51 CG2R51 HGR51, yxu, RNA CG3C54 CG2R51 CG2R51 CG3C54 11.5000 2 180.00 ! 3PRP, 3-pyrroline.H+, kevo CG3C54 CG2R51 CG2R51 HGR51 4.2500 2 180.00 ! 3PRP, 3-pyrroline.H+; 2HPP, 2H-pyrrole.H+, kevo NG2R50 CG2R51 CG2R51 NG2R50 14.0000 2 180.00 ! OXAD NG2R50 CG2R51 CG2R51 NG2R51 14.00 2 180.00 ! PROT his, ADM JR., 7/20/89 NG2R50 CG2R51 CG2R51 NG2RC0 10.00 2 180.00 ! DWG, yxu, RNA NG2R50 CG2R51 CG2R51 OG2R50 14.00 2 180.00 ! OXAZ, oxazole NG2R50 CG2R51 CG2R51 OG311 0.3258 2 180.00 ! B2H, by ac_aa NG2R50 CG2R51 CG2R51 OG312 0.0155 2 180.00 ! C12, by ac_aa NG2R50 CG2R51 CG2R51 SG2R50 7.00 2 180.00 ! THAZ, thiazole NG2R50 CG2R51 CG2R51 HGR51 2.7000 2 180.00 ! 3HPR, 3H-pyrrole, kevo NG2R50 CG2R51 CG2R51 HGR52 3.00 2 180.00 ! PROT adm jr., 3/24/92 NG2R51 CG2R51 CG2R51 SG2R50 3.7277 2 180.00 ! 32T, by ac_aa NG2R51 CG2R51 CG2R51 HGR51 3.5000 2 180.00 ! INDO/TRP NG2R51 CG2R51 CG2R51 HGR52 3.00 2 180.00 ! PROT adm jr., 3/24/92 NG2R52 CG2R51 CG2R51 NG2R52 12.00 2 180.00 ! PROT his, adm jr., 6/27/90 NG2R52 CG2R51 CG2R51 HGR52 2.5000 2 180.00 ! PROT his, adm jr., 6/27/90 NG2R57 CG2R51 CG2R51 HGR51 3.5000 2 180.00 ! 13BPO, 1,3-bipyrrole; lf NG2RC0 CG2R51 CG2R51 HGR51 3.7000 2 180.00 ! INDZ, indolizine, kevo NG3C51 CG2R51 CG2R51 HGR51 3.5000 2 180.00 ! 2PRL, 2-pyrroline, kevo NG3P2 CG2R51 CG2R51 HGR51 7.00 2 180.00 ! 7.0 2PRP, 2-pyrroline.H+, kevo OG2R50 CG2R51 CG2R51 HGR51 4.5000 2 180.00 ! FURA, furan OG2R50 CG2R51 CG2R51 HGR52 3.00 2 180.00 ! OXAZ, oxazole OG3C51 CG2R51 CG2R51 HGR51 3.7000 2 180.00 ! 2DHF, 2,3-dihydrofuran, kevo SG2R50 CG2R51 CG2R51 HGR51 4.00 2 180.00 ! THIP, thiophene SG2R50 CG2R51 CG2R51 HGR52 5.5000 2 180.00 ! THAZ, thiazole SG3O2 CG2R51 CG2R51 HGR51 0.1000 2 180.00 ! TSPD model for D3R, xxwy HGR51 CG2R51 CG2R51 HGR51 1.00 2 180.00 ! INDO/TRP HGR51 CG2R51 CG2R51 HGR52 1.00 2 180.00 ! PYRL, pyrrole HGR52 CG2R51 CG2R51 HGR52 1.00 2 180.00 ! PROT his, adm jr., 6/27/90, his CG2R51 CG2R51 CG2R52 CG321 3.00 2 180.00 ! INCA model for D3R, xxwy CG2R51 CG2R51 CG2R52 NG2R50 8.5000 2 180.00 ! PYRZ, pyrazole CG2R51 CG2R51 CG2R52 NG2R52 4.1500 2 180.00 ! 4.1 2HPP, 2H-pyrrole.H+ 1, kevo CG2R51 CG2R51 CG2R52 HGR52 3.8000 2 180.00 ! PYRZ, pyrazole CG321 CG2R51 CG2R52 CG321 2.5000 2 180.00 ! INCA model for D3R, xxwy CG321 CG2R51 CG2R52 NG2R50 3.00 2 180.00 ! INCA model for D3R, xxwy HGR51 CG2R51 CG2R52 NG2R50 4.5000 2 180.00 !v 4.25 2HPR, 2H-pyrrole !wC4H !coupled with pyrz, pyrazole, kevo HGR51 CG2R51 CG2R52 NG2R52 4.5000 2 180.00 ! 2HPP, 2H-pyrrole.H+, kevo HGR51 CG2R51 CG2R52 HGR52 0.1000 2 180.00 ! 2HPR, 2H-pyrrole; 2HPP, 2H-pyrrole.H+, kevo CG2R51 CG2R51 CG2R53 OG2D1 1.2000 2 180.00 ! B2FO, from CG2RC0 CG25C1 CG2R53 OG2D1, ctsai CG2R51 CG2R51 CG2R53 OG3C51 0.4100 1 180.00 ! B2FO, 5H-furan-2-one, ctsai HGR51 CG2R51 CG2R53 OG2D1 4.5000 2 180.00 ! B2FO, from OG2R50 CG2R51 CG2R51 HGR51, ctsai HGR51 CG2R51 CG2R53 OG3C51 3.7000 2 180.00 ! B2FO, from OG3C51 CG2R51 CG2R51 HGR51, ctsai CG2R51 CG2R51 CG2R57 CG2R51 15.00 2 180.00 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51 CG2R51 CG2R51; lf CG2R51 CG2R51 CG2R57 CG2R57 2.1000 2 180.00 ! 33BPO, 3,3-bipyrrole, lf CG2R51 CG2R51 CG2R57 NG2R57 1.9000 2 180.00 ! 13BPO, 1,3-bipyrrole, lf NG2R51 CG2R51 CG2R57 CG2R51 4.00 2 180.00 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51 CG2R51 NG2R51; lf NG2R51 CG2R51 CG2R57 CG2R57 2.1000 2 180.00 ! 33BPO, 3,3-bipyrrole, lf NG2R51 CG2R51 CG2R57 NG2R57 1.9000 2 180.00 ! 13BPO, 1,3-bipyrrole, lf HGR51 CG2R51 CG2R57 CG2R51 1.00 2 180.00 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51 CG2R51 HGR51; lf HGR51 CG2R51 CG2R57 CG2R57 3.5000 2 180.00 ! 33BPO, 3,3-bipyrrole; from NG2R51 CG2R51 CG2R51 HGR51; lf HGR51 CG2R51 CG2R57 NG2R57 3.5000 2 180.00 ! 13BPO, 1,3-bipyrrole; from NG2R51 CG2R51 CG2R51 HGR51; lf HGR52 CG2R51 CG2R57 CG2R51 1.5000 2 180.00 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51 CG2R51 HGR52; lf HGR52 CG2R51 CG2R57 CG2R57 3.00 2 180.00 ! 33BPO, 3,3-bipyrrole, lf HGR52 CG2R51 CG2R57 NG2R57 3.00 2 180.00 ! 13BPO, 1,3-bipyrrole; from NG2R51 CG2R51 CG2R51 HGR52; lf CG1N1 CG2R51 CG2RC0 CG2R63 1.6000 2 180.00 ! DCG, yxu, RNA CG1N1 CG2R51 CG2RC0 CG2RC0 2.2000 2 180.00 ! DCG, yxu, RNA CG2DC1 CG2R51 CG2RC0 CG2R61 0.0057 2 180.00 ! SWG, by ac_aa CG2DC1 CG2R51 CG2RC0 CG2RC0 1.2244 2 180.00 ! SWG, by ac_aa CG2DC2 CG2R51 CG2RC0 CG2R61 0.0057 2 180.00 ! SWG, by ac_aa CG2DC2 CG2R51 CG2RC0 CG2RC0 1.2244 2 180.00 ! SWG, by ac_aa CG2N2 CG2R51 CG2RC0 CG2R61 0.00 2 180.00 ! 7mip, yxu, RNA CG2N2 CG2R51 CG2RC0 CG2R63 0.00 2 180.00 ! RCG, from 7mip, yxu, RNA CG2N2 CG2R51 CG2RC0 CG2RC0 2.4000 2 180.00 ! RCG, yxu, RNA CG2R51 CG2R51 CG2RC0 CG2R61 3.00 2 180.00 ! PROT JWK 09/05/89 CG2R51 CG2R51 CG2RC0 CG2R63 3.00 2 180.00 ! prf, ashalini CG2R51 CG2R51 CG2RC0 CG2R66 3.0000 2 180.00 ! from CG2R51 CG2R51 CG2RC0 CG2R61, PENALTY= 1.5 4FW CG2R51 CG2R51 CG2RC0 CG2RC0 4.00 2 180.00 ! PROT JWK 05/14/91 fit to indole CG2R51 CG2R51 CG2RC0 NG2RC0 12.00 2 180.00 ! INDZ, indolizine, kevo CG311 CG2R51 CG2RC0 CG2R61 2.5000 2 180.00 ! from CG321 CG2R51 CG2RC0 CG2R61, PENALTY= 0.6 HTR CG311 CG2R51 CG2RC0 CG2RC0 3.0000 2 180.00 ! from CG321 CG2R51 CG2RC0 CG2RC0, PENALTY= 0.6 HTR CG321 CG2R51 CG2RC0 CG2R61 2.5000 2 180.00 ! INDO/TRP CG321 CG2R51 CG2RC0 CG2R63 2.5000 2 180.00 ! 7GNA, from CG321 CG2R51 CG2RC0 CG2R61, yxu, RNA CG321 CG2R51 CG2RC0 CG2R66 2.5000 2 180.00 ! from CG321 CG2R51 CG2RC0 CG2R61, PENALTY= 1.5 4FW CG321 CG2R51 CG2RC0 CG2RC0 3.00 2 180.00 ! INDO/TRP CG324 CG2R51 CG2RC0 CG2R61 2.2000 2 180.00 ! ampu, yxu, RNA CG324 CG2R51 CG2RC0 CG2R63 2.5000 2 180.00 ! prf, ashalini CG324 CG2R51 CG2RC0 CG2RC0 3.00 2 180.00 ! prf, ashalini CG331 CG2R51 CG2RC0 CG2R61 2.5000 2 180.00 ! INDO/TRP CG331 CG2R51 CG2RC0 CG2R66 2.5000 2 180.00 ! sidechai , from CG331 CG2R51 CG2RC0 CG2R61, penalty= 1.5 4FW CG331 CG2R51 CG2RC0 CG2RC0 2.5000 2 180.00 ! INDO/TRP NG2R51 CG2R51 CG2RC0 CG2R61 1.5000 2 180.00 ! ISOI, isoindole, kevo NG2R51 CG2R51 CG2RC0 CG2RC0 9.00 2 180.00 ! ISOI, isoindole, kevo HGR51 CG2R51 CG2RC0 CG2R61 2.8000 2 180.00 ! INDO/TRP HGR51 CG2R51 CG2RC0 CG2R63 2.8000 2 180.00 ! dng, not optimized, yxu, RNA HGR51 CG2R51 CG2RC0 CG2RC0 2.6000 2 180.00 ! INDO/TRP HGR51 CG2R51 CG2RC0 NG2RC0 0.8000 2 180.00 ! INDZ, indolizine, kevo HGR52 CG2R51 CG2RC0 CG2R61 0.2500 2 180.00 ! ISOI, isoindole, kevo HGR52 CG2R51 CG2RC0 CG2RC0 0.2500 2 180.00 ! ISOI, isoindole, kevo CG2R51 CG2R51 CG2RC7 CG2R71 2.00 2 180.00 ! AZUL, Azulene, kevo CG2R51 CG2R51 CG2RC7 CG2RC7 4.00 2 180.00 ! AZUL, Azulene, kevo HGR51 CG2R51 CG2RC7 CG2R71 2.2000 2 180.00 ! AZUL, Azulene, kevo HGR51 CG2R51 CG2RC7 CG2RC7 2.2000 2 180.00 ! AZUL, Azulene, kevo CG2R51 CG2R51 CG311 CG331 0.2000 1 0.00 ! from CG2R51 CG2R51 CG321 CG331, penalty= 4 HTR CG2R51 CG2R51 CG311 CG331 0.2700 2 0.00 ! from CG2R51 CG2R51 CG321 CG331, penalty= 4 HTR CG2R51 CG2R51 CG311 CG331 0.0000 3 0.00 ! from CG2R51 CG2R51 CG321 CG331, penalty= 4 HTR CG2R51 CG2R51 CG311 OG311 0.1256 1 0.00 ! HTR, by ac_aa CG2R51 CG2R51 CG311 OG311 0.2375 2 180.00 ! HTR, by ac_aa CG2R51 CG2R51 CG311 OG311 0.0629 3 180.00 ! HTR, by ac_aa CG2R51 CG2R51 CG311 HGA1 0.0000 3 0.00 ! from CG2R51 CG2R51 CG321 HGA2, PENALTY= 4 HTR CG2RC0 CG2R51 CG311 CG331 0.2500 2 180.00 ! from CG2RC0 CG2R51 CG321 CG331, penalty= 4 HTR CG2RC0 CG2R51 CG311 OG311 0.0507 1 180.00 ! HTR, by ac_aa CG2RC0 CG2R51 CG311 OG311 0.9220 2 180.00 ! HTR, by ac_aa CG2RC0 CG2R51 CG311 OG311 0.0028 3 0.00 ! HTR, by ac_aa CG2RC0 CG2R51 CG311 HGA1 0.2000 3 0.00 ! from CG2RC0 CG2R51 CG321 HGA2, PENALTY= 4 HTR CG2R51 CG2R51 CG314 CG2O3 2.1289 1 0.00 ! 143, by ac_aa CG2R51 CG2R51 CG314 CG2O3 0.3836 2 0.00 ! 143, by ac_aa CG2R51 CG2R51 CG314 NG3P3 0.0667 1 0.00 ! 143, by ac_aa CG2R51 CG2R51 CG314 NG3P3 0.0047 2 0.00 ! 143, by ac_aa CG2R51 CG2R51 CG314 HGA1 0.0000 3 0.00 ! from CG2R51 CG2R51 CG321 HGA2, PENALTY= 5 143 OG3C51 CG2R51 CG314 CG2O3 0.6121 2 180.00 ! 143, by ac_aa OG3C51 CG2R51 CG314 NG3P3 0.0456 3 0.00 ! 143, by ac_aa OG3C51 CG2R51 CG314 HGA1 0.1253 3 0.00 ! 143, by ac_aa CG2R51 CG2R51 CG321 CG2R51 0.0300 1 0.00 ! from CA CY CT2 CT1, B2H CG2R51 CG2R51 CG321 CG2R51 0.5500 2 0.00 ! from CA CY CT2 CT1, B2H CG2R51 CG2R51 CG321 CG2R51 0.3900 3 180.00 ! from CA CY CT2 CT1, B2H CG2R51 CG2R51 CG321 CG311 0.2000 1 0.00 ! PROT 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 CG2R51 CG2R51 CG321 CG311 0.2700 2 0.00 ! PROT 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 CG2R51 CG2R51 CG321 CG311 0.00 3 0.00 ! PROT 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 CG2R51 CG2R51 CG321 CG314 0.2000 1 0.00 ! PROT 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 CG2R51 CG2R51 CG321 CG314 0.2700 2 0.00 ! PROT 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 CG2R51 CG2R51 CG321 CG314 0.00 3 0.00 ! PROT 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 CG2R51 CG2R51 CG321 CG321 0.2000 1 0.00 ! INCA model for D3R, xxwy, from WBG, from CG2R51 CG2R51 CG321 CG311, yxu CG2R51 CG2R51 CG321 CG321 0.2700 2 0.00 ! INCA model for D3R, xxwy CG2R51 CG2R51 CG321 CG331 0.2000 1 0.00 ! PROT 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 CG2R51 CG2R51 CG321 CG331 0.2700 2 0.00 ! PROT 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 CG2R51 CG2R51 CG321 CG331 0.00 3 0.00 ! PROT 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92 CG2R51 CG2R51 CG321 NG301 0.2000 1 0.00 ! D3R set1 scaffold 2, xxwy CG2R51 CG2R51 CG321 NG301 0.2700 2 0.00 ! D3R set1 scaffold 2, xxwy CG2R51 CG2R51 CG321 NG311 0.4100 2 180.00 ! 7GNM, from idam, yxu, RNA CG2R51 CG2R51 CG321 NG321 0.4100 2 180.00 ! 7GNA (idam), yxu, RNA CG2R51 CG2R51 CG321 SG301 1.4406 1 180.00 ! R1A, by ac_aa1 CG2R51 CG2R51 CG321 SG301 0.1242 2 180.00 ! R1A, by ac_aa1 CG2R51 CG2R51 CG321 HGA2 0.00 3 0.00 ! PROT 4-methylimidazole 4-21G//rot bar. adm jr., 9/4/89 CG2R52 CG2R51 CG321 CG321 0.2000 1 0.00 ! INCA model for D3R, xxwy CG2R52 CG2R51 CG321 CG321 0.2700 2 0.00 ! INCA model for D3R, xxwy CG2R52 CG2R51 CG321 NG301 0.2000 1 0.00 ! D3R set1 scaffold 1, xxwy CG2R52 CG2R51 CG321 NG301 0.2700 2 0.00 ! D3R set1 scaffold 1, xxwy CG2R52 CG2R51 CG321 HGA2 0.00 3 0.00 ! INCA model for D3R, xxwy CG2RC0 CG2R51 CG321 CG2R51 0.3600 1 180.00 ! from CPT CY CT2 CT1, B2H CG2RC0 CG2R51 CG321 CG2R51 0.0500 2 0.00 ! from CPT CY CT2 CT1, B2H CG2RC0 CG2R51 CG321 CG2R51 0.1900 3 180.00 ! from CPT CY CT2 CT1, B2H CG2RC0 CG2R51 CG321 CG311 0.0900 2 180.00 ! INDO/TRP CG2RC0 CG2R51 CG321 CG311 0.5700 3 0.00 ! INDO/TRP CG2RC0 CG2R51 CG321 CG314 0.0900 2 180.00 ! INDO/TRP CG2RC0 CG2R51 CG321 CG314 0.5700 3 0.00 ! INDO/TRP CG2RC0 CG2R51 CG321 CG331 0.2500 2 180.00 ! INDO/TRP CG2RC0 CG2R51 CG321 NG311 0.5400 1 0.00 ! 7GNM, from idam, yxu, RNA CG2RC0 CG2R51 CG321 NG311 0.4600 3 0.00 ! 7GNM, from idam, yxu, RNA CG2RC0 CG2R51 CG321 NG321 0.5400 1 0.00 ! 7GNA (idam), yxu, RNA CG2RC0 CG2R51 CG321 NG321 0.4600 3 0.00 ! 7GNA (idam), yxu, RNA CG2RC0 CG2R51 CG321 HGA2 0.2000 3 0.00 ! INDO/TRP CG3C50 CG2R51 CG321 SG301 1.0253 2 0.00 ! from CG3C52 CG2R51 CG321 SG301, R1A CG3C50 CG2R51 CG321 HGA2 0.3518 3 0.00 ! from CG3C50 CG2R51 CG331 HGA3, R1A CG3C52 CG2R51 CG321 SG301 1.0253 2 0.00 ! R1A, by ac_aa1 CG3C52 CG2R51 CG321 HGA2 0.4321 3 0.00 ! R1A, by ac_aa1 NG2R50 CG2R51 CG321 CG2R51 0.1900 3 0.00 ! from NG2R50 CG2R51 CG321 CG311, PENALTY= 71.6 B2H NG2R50 CG2R51 CG321 CG311 0.1900 3 0.00 ! PROT HIS CB-CG TORSION, NG2R50 CG2R51 CG321 CG314 0.1900 3 0.00 ! PROT HIS CB-CG TORSION, NG2R50 CG2R51 CG321 CG331 0.1900 3 0.00 ! from NG2R50 CG2R51 CG321 CG311, penalty= 1.5 DDE NEP B2H NG2R50 CG2R51 CG321 HGA2 0.1900 3 0.00 ! PROT 4-METHYLIMIDAZOLE 4-21G//ROT BAR. ADM JR., 9/4/89 NG2R51 CG2R51 CG321 CG311 0.1900 3 0.00 ! PROT 4-METHYLIMIDAZOLE 4-21G//ROT BAR. ADM JR., 9/4/89 NG2R51 CG2R51 CG321 CG314 0.1900 3 0.00 ! PROT 4-METHYLIMIDAZOLE 4-21G//ROT BAR. ADM JR., 9/4/89 NG2R51 CG2R51 CG321 CG321 0.1900 3 0.00 ! TICA model for D3R, xxwy NG2R51 CG2R51 CG321 CG331 0.1900 3 0.00 ! PROT 4-METHYLIMIDAZOLE 4-21G//ROT BAR. ADM JR., 9/4/89 NG2R51 CG2R51 CG321 NG301 0.1900 3 0.00 ! D3R set1 scaffold 2, xxwy NG2R51 CG2R51 CG321 HGA2 0.1900 3 0.00 ! PROT 4-METHYLIMIDAZOLE 4-21G//ROT BAR. ADM JR., 9/4/89 NG2R52 CG2R51 CG321 CG311 0.1900 3 0.00 ! PROT 4-METHYLIMIDAZOLE 4-21G//ROT BAR. ADM JR., 9/4/89 NG2R52 CG2R51 CG321 CG314 0.1900 3 0.00 ! PROT 4-METHYLIMIDAZOLE 4-21G//ROT BAR. ADM JR., 9/4/89 NG2R52 CG2R51 CG321 CG331 0.1900 3 0.00 ! PROT 4-METHYLIMIDAZOLE 4-21G//ROT BAR. ADM JR., 9/4/89 NG2R52 CG2R51 CG321 HGA2 0.1900 3 0.00 ! PROT 4-METHYLIMIDAZOLE 4-21G//ROT BAR. ADM JR., 9/4/89 NG2RC0 CG2R51 CG321 CG311 0.3200 3 0.00 ! HWG, yxu, RNA NG2RC0 CG2R51 CG321 CG321 0.3200 3 0.00 ! WBG, from HWG, yxu, RNA NG2RC0 CG2R51 CG321 HGA2 0.3200 3 0.00 ! HWG, yxu, RNA OG2R50 CG2R51 CG321 CG331 0.2166 3 0.00 ! FUA2, by ac_aa OG2R50 CG2R51 CG321 HGA2 0.1839 3 0.00 ! FUA2, by ac_aa SG2R50 CG2R51 CG321 CG331 0.1766 1 0.00 ! TIH, by ac_aa SG2R50 CG2R51 CG321 CG331 0.0672 3 0.00 ! TIH, by ac_aa SG2R50 CG2R51 CG321 HGA2 0.0897 3 0.00 ! from SG2R50 CG2R51 CG331 HGA3, TIH CG2R51 CG2R51 CG324 NG3P2 0.6000 2 0.00 ! QUG, from DAG, yxu, RNA CG2R51 CG2R51 CG324 NG3P3 4.8000 1 0.00 ! prf, ashalini CG2R51 CG2R51 CG324 NG3P3 0.2000 2 0.00 ! prf, ashalini CG2R51 CG2R51 CG324 HGA2 0.0000 3 0.00 ! prf, ashalini CG2RC0 CG2R51 CG324 NG3P2 0.7000 1 180.00 ! QUG, from DAG, yxu, RNA CG2RC0 CG2R51 CG324 NG3P2 0.6000 2 0.00 ! QUG, from DAG, yxu, RNA CG2RC0 CG2R51 CG324 NG3P2 0.1500 3 0.00 ! QUG, from DAG, yxu, RNA CG2RC0 CG2R51 CG324 NG3P3 0.0900 2 180.00 ! prf, ashalini CG2RC0 CG2R51 CG324 NG3P3 0.5700 3 0.00 ! prf, ashalini CG2RC0 CG2R51 CG324 HGA2 0.4000 3 0.00 ! prf, ashalini CG2R51 CG2R51 CG331 HGA3 0.0000 3 0.00 ! PROT 4-methylimidazole 4-21G//rot bar. adm jr., 9/4/89 CG2RC0 CG2R51 CG331 HGA3 0.2000 3 0.00 ! INDO/TRP CG3C50 CG2R51 CG331 HGA3 0.3518 3 0.00 ! R1A, by ac_aa NG2R50 CG2R51 CG331 HGA3 0.1900 3 0.00 ! DWG, from NG2R50 CG2R51 CG321 HGA2, yxu, RNA NG2R51 CG2R51 CG331 HGA3 0.1900 3 0.00 ! PROT 4-METHYLIMIDAZOLE 4-21G//ROT BAR. ADM JR., 9/4/89 NG2R52 CG2R51 CG331 HGA3 0.1900 3 0.00 ! from NG2R52 CG2R51 CG321 HGA2, penalty= 6 DDEP NG2RC0 CG2R51 CG331 HGA3 0.1900 3 0.00 ! MWG, from NG2R51 CG2R51 CG331 HGA3, yxu, RNA OG3C51 CG2R51 CG331 HGA3 0.2802 3 0.00 ! 143, by ac_aa SG2R50 CG2R51 CG331 HGA3 0.0897 3 0.00 ! TIH, by ac_aa CG2R51 CG2R51 CG3C50 CG331 0.0153 3 0.00 ! R1A, by ac_aa CG2R51 CG2R51 CG3C50 NG3C51 0.7000 3 180.00 ! from CG2R51 CG2R51 CG3C52 NG3C51, PENALTY= 10 R1A CG321 CG2R51 CG3C50 CG331 0.3891 3 0.00 ! from CG331 CG3C50 CG2R51 CG331, R1A CG321 CG2R51 CG3C50 NG3C51 0.6380 3 180.00 ! from NG3C51 CG3C50 CG2R51 CG331, R1A CG331 CG2R51 CG3C50 CG331 0.3891 3 0.00 ! R1A, by ac_aa CG331 CG2R51 CG3C50 NG3C51 0.6380 3 180.00 ! R1A, by ac_aa HGR51 CG2R51 CG3C50 CG331 0.9831 2 180.00 ! R1A, by ac_aa HGR51 CG2R51 CG3C50 NG3C51 3.1000 2 180.00 ! from HGR51 CG2R51 CG3C52 NG3C51, PENALTY= 10 R1A CG2R51 CG2R51 CG3C51 CG2O1 1.7982 3 180.00 ! 8LJ, by ac_aa CG2R51 CG2R51 CG3C51 CG3C51 0.3500 3 180.00 ! QUG, from cpea, yxu, RNA CG2R51 CG2R51 CG3C51 CG3C52 0.3500 3 180.00 ! cpea, yxu, RNA CG2R51 CG2R51 CG3C51 NG2S0 3.5914 2 180.00 ! 8LJ, by ac_aa CG2R51 CG2R51 CG3C51 NG311 1.7000 2 0.00 ! 7GNM, yxu, RNA CG2R51 CG2R51 CG3C51 NG311 3.1000 3 0.00 ! 7GNM, yxu, RNA CG2R51 CG2R51 CG3C51 NG3C51 0.7000 3 180.00 ! from CG2R51 CG2R51 CG3C52 NG3C51, PENALTY= 4 143 CG2R51 CG2R51 CG3C51 OG311 2.1000 3 180.00 ! QUG, yxu, RNA CG2R51 CG2R51 CG3C51 SG311 0.9552 3 180.00 ! 143, by ac_aa CG2R51 CG2R51 CG3C51 HGA1 0.00 3 0.00 ! QUG, yxu, RNA HGR51 CG2R51 CG3C51 CG2O1 2.0359 3 0.00 ! 8LJ, by ac_aa HGR51 CG2R51 CG3C51 CG3C51 0.5000 2 0.00 ! QUG, from cpea, yxu, RNA HGR51 CG2R51 CG3C51 CG3C52 0.5000 2 0.00 ! cpea, yxu, RNA HGR51 CG2R51 CG3C51 NG2S0 0.2864 2 180.00 ! 8LJ, by ac_aa HGR51 CG2R51 CG3C51 NG311 1.7000 2 0.00 ! 7GNM, yxu, RNA HGR51 CG2R51 CG3C51 NG311 3.1000 3 0.00 ! 7GNM, yxu, RNA HGR51 CG2R51 CG3C51 NG3C51 3.1000 2 180.00 ! from HGR51 CG2R51 CG3C52 NG3C51, PENALTY= 4 143 HGR51 CG2R51 CG3C51 OG311 0.5000 2 180.00 ! QUG, yxu, RNA HGR51 CG2R51 CG3C51 SG311 0.3830 2 180.00 ! 143, by ac_aa HGR51 CG2R51 CG3C51 HGA1 0.00 3 0.00 ! QUG, yxu, RNA CG2R51 CG2R51 CG3C52 CG2R51 2.0500 3 180.00 ! CPDE, cyclopentadiene, kevo CG2R51 CG2R51 CG3C52 CG2R52 3.5000 3 180.00 ! 3HPR, 3H-pyrrole, kevo CG2R51 CG2R51 CG3C52 CG2R53 3.5000 3 180.00 ! A2FO, from CG2R51 CG2R51 CG3C52 CG2R52, ctsai CG2R51 CG2R51 CG3C52 CG2RC0 1.5000 3 180.00 ! INDE, indene, kevo CG2R51 CG2R51 CG3C52 CG3C51 0.0500 3 180.00 ! pepr, from CG2R51 CG2R51 CG3C52 CG3C52, not optimized, yxu, RNA CG2R51 CG2R51 CG3C52 CG3C52 0.0500 3 180.00 ! 2PRL, 2-pyrroline, kevo CG2R51 CG2R51 CG3C52 CG3C54 0.5000 3 180.00 ! 0.05 2PRL, 2-pyrroline, kevo CG2R51 CG2R51 CG3C52 NG2R50 3.6000 2 180.00 ! 2HPR, 2H-pyrrole !1a, kevo CG2R51 CG2R51 CG3C52 NG2S0 0.2600 2 180.00 ! 8LJ, by ac_aa CG2R51 CG2R51 CG3C52 NG3C51 0.7000 3 180.00 ! 0.70 0.50 3PRL, 3-pyrroline, kevo CG2R51 CG2R51 CG3C52 OG3C51 0.2800 1 180.00 ! B2FO, 5H-furan-2-one, ctsai CG2R51 CG2R51 CG3C52 OG3C51 0.9800 2 180.00 ! B2FO, 5H-furan-2-one, ctsai CG2R51 CG2R51 CG3C52 OG3C51 1.7500 3 180.00 ! B2FO, 5H-furan-2-one, ctsai CG2R51 CG2R51 CG3C52 HGA2 0.00 3 0.00 ! 2PRP, 2-pyrroline.H+; 2PRL, 2-pyrroline, kevo CG321 CG2R51 CG3C52 NG3C51 0.6498 3 0.00 ! R1A, by ac_aa1 CG321 CG2R51 CG3C52 HGA2 1.1039 3 180.00 ! R1A, by ac_aa1 HGR51 CG2R51 CG3C52 CG2R51 2.0500 3 0.00 ! CPDE, cyclopentadiene, kevo HGR51 CG2R51 CG3C52 CG2R52 1.5000 3 0.00 ! 3HPR, 3H-pyrrole, kevo HGR51 CG2R51 CG3C52 CG2R53 1.5000 3 0.00 ! A2FO, from HGR51 CG2R51 CG3C52 CG2R52, ctsai HGR51 CG2R51 CG3C52 CG2RC0 1.9000 3 0.00 ! INDE, indene, kevo HGR51 CG2R51 CG3C52 CG3C51 2.00 2 180.00 ! pepr, from HGR51 CG2R51 CG3C52 CG3C52, not optimized, yxu, RNA HGR51 CG2R51 CG3C52 CG3C52 2.00 2 180.00 ! 2PRL, 2-pyrroline, kevo HGR51 CG2R51 CG3C52 CG3C54 1.5000 2 180.00 ! 2.00 2PRL, 2-pyrroline, kevo HGR51 CG2R51 CG3C52 NG2R50 4.3000 2 180.00 !v 2.6 2HPR, 2H-pyrrole !wC3H, kevo HGR51 CG2R51 CG3C52 NG2S0 4.4228 2 180.00 ! 8LJ, by ac_aa HGR51 CG2R51 CG3C52 NG3C51 3.1000 2 180.00 ! 3PRL, 3-pyrroline, kevo HGR51 CG2R51 CG3C52 OG3C51 3.1000 2 180.00 ! B2FO, from HGR51 CG2R51 CG3C52 NG3C51, ctsai HGR51 CG2R51 CG3C52 HGA2 0.00 3 0.00 ! 2PRP, 2-pyrroline.H+; 2PRL, 2-pyrroline, kevo CG2R51 CG2R51 CG3C53 CG3C51 0.3500 3 180.00 ! QUG, from cpea, yxu, RNA CG2R51 CG2R51 CG3C53 CG3C52 0.3500 3 180.00 ! cpea, yxu, RNA CG2R51 CG2R51 CG3C53 NG3P2 2.1000 3 180.00 ! QUG, from cpea, yxu, RNA CG2R51 CG2R51 CG3C53 NG3P3 2.1000 3 180.00 ! cpea, yxu, RNA CG2R51 CG2R51 CG3C53 HGA1 0.00 3 0.00 ! QUG, yxu, RNA HGR51 CG2R51 CG3C53 CG3C51 0.5000 2 0.00 ! QUG, from cpea, yxu, RNA HGR51 CG2R51 CG3C53 CG3C52 0.5000 2 0.00 ! cpea, yxu, RNA HGR51 CG2R51 CG3C53 NG3P2 0.00 2 180.00 ! QUG, from cpea, yxu, RNA HGR51 CG2R51 CG3C53 NG3P3 0.00 2 180.00 ! cpea, yxu, RNA HGR51 CG2R51 CG3C53 HGA1 0.00 3 0.00 ! QUG, yxu, RNA CG2R51 CG2R51 CG3C54 NG2R52 2.8000 2 180.00 ! 2.7 2.4 2HPP, 2H-pyrrole.H+ 1a, kevo CG2R51 CG2R51 CG3C54 NG3P2 0.9000 3 180.00 ! 0.9 3PRP, 3-pyrroline.H+, kevo CG2R51 CG2R51 CG3C54 HGA2 0.00 3 0.00 ! 3PRP, 3-pyrroline.H+; 2HPP, 2H-pyrrole.H+, kevo HGR51 CG2R51 CG3C54 NG2R52 5.00 2 180.00 ! 2HPP, 2H-pyrrole.H+, kevo HGR51 CG2R51 CG3C54 NG3P2 1.7000 2 180.00 ! 3PRP, 3-pyrroline.H+, kevo HGR51 CG2R51 CG3C54 HGA2 0.00 3 0.00 ! 3PRP, 3-pyrroline.H+; 2HPP, 2H-pyrrole.H+, kevo CG2DC1 CG2R51 NG2R50 CG2R53 0.9065 2 180.00 ! CR8D, by ac_aa CG2DC2 CG2R51 NG2R50 CG2R53 0.9065 2 180.00 ! CR8D, by ac_aa CG2R51 CG2R51 NG2R50 CG2R52 5.4000 2 180.00 ! 3HPR, 3H-pyrrole, kevo CG2R51 CG2R51 NG2R50 CG2R53 14.00 2 180.00 ! PROT his, ADM JR., 7/20/89 CG2R51 CG2R51 NG2R50 CG2RC0 11.5000 2 180.00 ! DWG, yxu, RNA CG2R51 CG2R51 NG2R50 NG2R50 8.5000 2 180.00 ! OXAD, oxadiazole123 CG2R51 CG2R51 NG2R50 HGP1 14.0000 2 180.00 ! HIS CG321 CG2R51 NG2R50 CG2R53 3.00 2 180.00 ! PROT his, ADM JR., 7/22/89, FROM HGR52 CG2R51 NG2R50CPH2 CG331 CG2R51 NG2R50 CG2R53 3.0000 2 180.00 ! from CG321 CG2R51 NG2R50 CG2R53, penalty= 0.9 2HF2 B2H TZA4 CG331 CG2R51 NG2R50 CG2RC0 4.1000 2 180.00 ! DWG, yxu, RNA HGR52 CG2R51 NG2R50 CG2R52 2.00 2 180.00 ! 3HPR, 3H-pyrrole, kevo HGR52 CG2R51 NG2R50 CG2R53 3.00 2 180.00 ! PROT adm jr., 3/24/92 HGR52 CG2R51 NG2R50 NG2R50 5.5000 2 180.00 ! OXAD, oxadiazole123 HGR52 CG2R51 NG2R50 HGP1 1.0000 2 180.00 ! OXAD CG2O1 CG2R51 NG2R51 CG2R61 3.00 2 180.00 ! D3R set1 scaffold 1, xxwy CG2O1 CG2R51 NG2R51 CG331 3.00 2 180.00 ! INCA model for D3R, xxwy CG2O1 CG2R51 NG2R51 NG2R50 0.00 2 180.00 ! INCA model for D3R, xxwy CG2O5 CG2R51 NG2R51 CG2R51 0.0197 2 180.00 ! TRQ, by ac_aa CG2O5 CG2R51 NG2R51 HGP1 0.0384 2 180.00 ! TRQ, by ac_aa CG2R51 CG2R51 NG2R51 CG2O6 0.00 2 180.00 ! TICA model for D3R, xxwy CG2R51 CG2R51 NG2R51 CG2R51 10.00 2 180.00 ! PYRL, pyrrole CG2R51 CG2R51 NG2R51 CG2R53 14.00 2 180.00 ! PROT his, ADM JR., 7/20/89 CG2R51 CG2R51 NG2R51 CG2R61 0.00 1 0.00 ! D3R set1 scaffold 1, xxwy CG2R51 CG2R51 NG2R51 CG2R64 0.2000 2 180.00 ! PIPA model for D3R, xxwy CG2R51 CG2R51 NG2R51 CG2RC0 5.00 2 180.00 ! PROT JWK 05/14/91 fit to indole CG2R51 CG2R51 NG2R51 CG321 0.00 1 0.00 ! ETRZ, 1-Ethyl-1,2,3-triazole, from CG2R51 CG2R51 NG2R51 CG3C51, kevo CG2R51 CG2R51 NG2R51 CG331 11.00 2 180.00 ! INCA model for D3R, xxwy; updated to match yxu par in na_rna_modified.prm : DCG CG2R51 CG2R51 NG2R51 CG3C51 0.00 1 0.00 ! NA, glycosyl linkage CG2R51 CG2R51 NG2R51 NG2R50 10.00 2 180.00 ! PYRZ, pyrazole CG2R51 CG2R51 NG2R51 OG301 0.5244 2 180.00 ! TOX, by ac_aa CG2R51 CG2R51 NG2R51 PG2 0.2824 1 0.00 ! NEP, by ac_aa CG2R51 CG2R51 NG2R51 HGP1 1.00 2 180.00 ! PROT his, adm jr., 7/20/89 CG2R57 CG2R51 NG2R51 CG2R51 10.00 2 180.00 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51 NG2R51 CG2R51; lf CG2R57 CG2R51 NG2R51 HGP1 1.00 2 180.00 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51 NG2R51 HGP1; lf CG2RC0 CG2R51 NG2R51 CG2R51 6.00 2 180.00 ! ISOI, isoindole, kevo CG2RC0 CG2R51 NG2R51 HGP1 1.00 2 180.00 ! ISOI, isoindole, kevo CG321 CG2R51 NG2R51 CG2O6 0.00 2 180.00 ! TICA model for D3R, xxwy CG321 CG2R51 NG2R51 CG2R51 3.00 2 180.00 ! TICA model for D3R, xxwy CG321 CG2R51 NG2R51 CG2R53 3.00 2 180.00 ! PROT his, ADM JR., 7/22/89, FROM HGR52 CG2R51 NG2R51CPH2 CG321 CG2R51 NG2R51 CG331 3.0673 2 0.00 ! MHS, by ac_aa CG321 CG2R51 NG2R51 NG2R50 4.3062 2 180.00 ! HIX, by ac_aa CG321 CG2R51 NG2R51 PG2 0.7729 2 180.00 ! HIP, by ac_aa CG321 CG2R51 NG2R51 HGP1 1.00 2 180.00 ! PROT his, adm jr., 7/22/89, FROM HGR52 CG2R51 NG2R51H CG331 CG2R51 NG2R51 CG2R53 3.00 2 180.00 ! PROT his, ADM JR., 7/22/89, FROM HGR52 CG2R51 NG2R51CPH2 CG331 CG2R51 NG2R51 HGP1 1.00 2 180.00 ! PROT his, adm jr., 7/22/89, FROM HGR52 CG2R51 NG2R51H OG311 CG2R51 NG2R51 CG2R53 6.1242 2 180.00 ! B2H, by ac_aa OG311 CG2R51 NG2R51 CG2RC0 3.5113 2 180.00 ! TRO, by ac_aa OG311 CG2R51 NG2R51 CG321 0.1008 2 180.00 ! from OG311 CG2R51 NG2R51 CG331, B2H OG311 CG2R51 NG2R51 CG331 0.1008 2 180.00 ! B2H, by ac_aa OG311 CG2R51 NG2R51 HGP1 0.0003 2 180.00 ! TRO, by ac_aa OG312 CG2R51 NG2R51 CG2R53 0.0041 2 180.00 ! C12, by ac_aa OG312 CG2R51 NG2R51 CG321 0.0488 2 180.00 ! C12, by ac_aa HGR52 CG2R51 NG2R51 CG2O6 0.00 2 180.00 ! TICA model for D3R, xxwy HGR52 CG2R51 NG2R51 CG2R51 2.6000 2 180.00 ! PYRL, pyrrole HGR52 CG2R51 NG2R51 CG2R53 3.00 2 180.00 ! PROT adm jr., 3/24/92 HGR52 CG2R51 NG2R51 CG2R64 0.00 2 180.00 ! PIPA model for D3R, xxwy HGR52 CG2R51 NG2R51 CG2RC0 2.6000 2 180.00 ! INDO/TRP HGR52 CG2R51 NG2R51 CG321 0.00 2 180.00 ! ETRZ, 1-Ethyl-1,2,3-triazole, from HGR52 CG2R53 NG2R51 CG331, kevo HGR52 CG2R51 NG2R51 CG331 0.00 2 180.00 ! DCG, from HGR52 CG2R51 NG2R51 CG321, yxu, RNA HGR52 CG2R51 NG2R51 CG3C51 0.00 2 180.00 ! NA, glycosyl linkage HGR52 CG2R51 NG2R51 NG2R50 3.00 2 180.00 ! PYRZ, pyrazole HGR52 CG2R51 NG2R51 OG301 0.0158 2 180.00 ! TOX, by ac_aa HGR52 CG2R51 NG2R51 PG2 0.8347 2 180.00 ! NEP, by ac_aa HGR52 CG2R51 NG2R51 HGP1 1.00 2 180.00 ! PROT adm jr., 3/24/92 CG2R51 CG2R51 NG2R52 CG2R53 12.00 2 180.00 ! PROT his, ADM JR., 7/20/89 CG2R51 CG2R51 NG2R52 CG334 1.7036 2 180.00 ! MHSP, by ac_aa CG2R51 CG2R51 NG2R52 HGP2 1.4000 2 180.00 ! PROT his, adm jr., 6/27/90 CG321 CG2R51 NG2R52 CG2R53 2.5000 2 180.00 ! PROT his, adm jr., 6/27/90 CG321 CG2R51 NG2R52 CG334 1.2036 2 180.00 ! MHSP, by ac_aa CG321 CG2R51 NG2R52 HGP2 3.00 2 180.00 ! PROT his, adm jr., 7/22/89, FROM HC NG2R52CPH1 HA CG331 CG2R51 NG2R52 CG2R53 2.5000 2 180.00 ! from CG321 CG2R51 NG2R52 CG2R53, penalty= 0.9 DDEP CG331 CG2R51 NG2R52 HGP2 3.0000 2 180.00 ! from CG321 CG2R51 NG2R52 HGP2, penalty= 0.9 DDEP HGR52 CG2R51 NG2R52 CG2R53 2.5000 2 180.00 ! PROT his, adm jr., 6/27/90 HGR52 CG2R51 NG2R52 CG334 1.3572 2 180.00 ! HICP, by ac_aa HGR52 CG2R51 NG2R52 HGP2 3.00 2 180.00 ! PROT his, adm jr., 6/27/90 CG2R51 CG2R51 NG2R57 CG2R51 10.00 2 180.00 ! 13BPO, 1,3-bipyrrole; from CG2R51 CG2R51 NG2R51 CG2R51; lf CG2R51 CG2R51 NG2R57 CG2R57 0.2000 2 180.00 ! 13BPO, 1,3-bipyrrole, lf CG2R51 CG2R51 NG2R57 NG2R57 0.2000 2 180.00 ! 11BPO, 1,1-bipyrrole, lf HGR52 CG2R51 NG2R57 CG2R51 2.6000 2 180.00 ! 13BPO, 1,3-bipyrrole; from HGR52 CG2R51 NG2R51 CG2R51; lf HGR52 CG2R51 NG2R57 CG2R57 1.5000 2 180.00 ! 13BPO, 1,3-bipyrrole, lf HGR52 CG2R51 NG2R57 NG2R57 1.1000 2 180.00 ! 11BPO, 1,1-bipyrrole, lf CG2R51 CG2R51 NG2RC0 CG2R61 3.00 2 180.00 ! INDZ, indolizine, kevo CG2R51 CG2R51 NG2RC0 CG2R63 3.00 2 180.00 ! DWG, from CG2R51 CG2R51 NG2RC0 CG2R61, yxu, RNA CG2R51 CG2R51 NG2RC0 CG2RC0 9.00 2 180.00 ! INDZ, indolizine, kevo CG321 CG2R51 NG2RC0 CG2R61 0.7000 2 180.00 ! hpiz, from MWG, yxu, RNA CG321 CG2R51 NG2RC0 CG2R63 0.7000 2 180.00 ! HWG, from MWG, yxu, RNA CG321 CG2R51 NG2RC0 CG2RC0 0.7000 2 180.00 ! HWG, from MWG, yxu, RNA CG331 CG2R51 NG2RC0 CG2R63 0.7000 2 180.00 ! MWG, yxu, RNA CG331 CG2R51 NG2RC0 CG2RC0 0.7000 2 180.00 ! MWG, yxu, RNA HGR52 CG2R51 NG2RC0 CG2R61 1.4000 2 180.00 ! INDZ, indolizine, kevo HGR52 CG2R51 NG2RC0 CG2R63 0.3500 2 180.00 ! DWG, yxu, RNA HGR52 CG2R51 NG2RC0 CG2RC0 1.4000 2 180.00 ! INDZ, indolizine, kevo CG2R51 CG2R51 NG3C51 CG3C52 8.00 2 180.00 ! 2PRL, 2-pyrroline, kevo CG2R51 CG2R51 NG3C51 HGP1 0.00 3 0.00 ! 2PRL, 2-pyrroline, kevo HGR52 CG2R51 NG3C51 CG3C52 3.00 2 180.00 ! 2PRL, 2-pyrroline, kevo HGR52 CG2R51 NG3C51 HGP1 0.00 3 0.00 ! 2PRL, 2-pyrroline, kevo CG2R51 CG2R51 NG3P2 CG3C54 0.3000 3 0.00 ! 2PRP, 2-pyrroline.H+, kevo CG2R51 CG2R51 NG3P2 HGP2 0.3000 3 180.00 ! 2PRP, 2-pyrroline.H+, kevo HGR52 CG2R51 NG3P2 CG3C54 0.00 3 180.00 ! 2PRP, 2-pyrroline.H+, kevo HGR52 CG2R51 NG3P2 HGP2 0.00 3 180.00 ! 2PRP, 2-pyrroline.H+, kevo CG2R51 CG2R51 OG2R50 CG2R51 7.5000 2 180.00 ! FURA, furan @@@@@ Kenno: 8.5 --> 7.5 @@@@@ CG2R51 CG2R51 OG2R50 CG2R53 8.5000 2 180.00 ! OXAZ, oxazole CG2R51 CG2R51 OG2R50 CG2RC0 8.5000 2 180.00 ! ZFUR, benzofuran, kevo CG2R51 CG2R51 OG2R50 NG2R50 8.5000 2 180.00 ! ISOX, isoxazole CG321 CG2R51 OG2R50 CG2R51 3.1637 2 180.00 ! FUA2, by ac_aa HGR52 CG2R51 OG2R50 CG2R51 3.8000 2 180.00 ! FURA, furan HGR52 CG2R51 OG2R50 CG2R53 3.8000 2 180.00 ! OXAZ, oxazole HGR52 CG2R51 OG2R50 CG2RC0 3.00 2 180.00 ! ZFUR, benzofuran, kevo HGR52 CG2R51 OG2R50 NG2R50 5.5000 2 180.00 ! ISOX, isoxazole CG2R51 CG2R51 OG311 HGP1 0.2254 1 180.00 ! B2H, by ac_aa CG2R51 CG2R51 OG311 HGP1 0.0000 2 180.00 ! TRO, by ac_aa NG2R51 CG2R51 OG311 HGP1 0.0012 2 180.00 ! B2H, by ac_aa CG2R51 CG2R51 OG3C51 CG2R53 1.2310 2 180.00 ! A2FO, 3H-furan-2-one, ctsai CG2R51 CG2R51 OG3C51 CG2R53 2.2940 3 180.00 ! A2FO, 3H-furan-2-one, ctsai CG2R51 CG2R51 OG3C51 CG3C52 4.3400 2 180.00 ! 2DHF, 2,3-dihydrofuran, kevo CG2R51 CG2R51 OG3C51 NG3C51 7.5154 2 180.00 ! 143, by ac_aa CG314 CG2R51 OG3C51 NG3C51 0.2597 2 180.00 ! 143, by ac_aa CG331 CG2R51 OG3C51 NG3C51 3.5378 2 180.00 ! 143, by ac_aa HGR52 CG2R51 OG3C51 CG2R53 2.1000 2 180.00 ! A2FO, from HGR52 CG2R51 OG3C51 CG3C52, ctsai HGR52 CG2R51 OG3C51 CG3C52 2.1000 2 180.00 ! 2DHF, 2,3-dihydrofuran, kevo CG2R51 CG2R51 SG2R50 CG2R51 8.5000 2 180.00 ! THIP, thiophene CG2R51 CG2R51 SG2R50 CG2R53 8.5000 2 180.00 ! THAZ, thiazole @@@@@ Kenno: 8.0 --> 8.5 @@@@@ CG2R51 CG2R51 SG2R50 CG2RC0 8.5000 2 180.00 ! ZTHP, benzothiophene, kevo CG2R51 CG2R51 SG2R50 NG2R50 9.00 2 180.00 ! ISOT, isothiazole CG321 CG2R51 SG2R50 CG2R51 2.5418 2 180.00 ! from CG2R51 SG2R50 CG2R51 CG331, TIH CG331 CG2R51 SG2R50 CG2R51 2.5418 2 180.00 ! TIH, by ac_aa SG3O2 CG2R51 SG2R50 CG2R51 1.6000 2 180.00 ! TSPD model for D3R, xxwy HGR52 CG2R51 SG2R50 CG2R51 4.00 2 180.00 ! THIP, thiophene HGR52 CG2R51 SG2R50 CG2R53 5.5000 2 180.00 ! THAZ, thiazole HGR52 CG2R51 SG2R50 CG2RC0 3.9000 2 180.00 ! ZTHP, benzothiophene, kevo HGR52 CG2R51 SG2R50 NG2R50 4.5000 2 180.00 ! ISOT, isothiazole CG2R51 CG2R51 SG3O2 NG301 3.2600 1 180.00 ! TSPD model for D3R, xxwy CG2R51 CG2R51 SG3O2 NG301 0.2400 2 180.00 ! TSPD model for D3R, xxwy CG2R51 CG2R51 SG3O2 OG2P1 0.00 6 0.00 ! TSPD model for D3R, xxwy SG2R50 CG2R51 SG3O2 NG301 3.2600 1 180.00 ! TSPD model for D3R, xxwy SG2R50 CG2R51 SG3O2 NG301 0.2400 2 180.00 ! TSPD model for D3R, xxwy SG2R50 CG2R51 SG3O2 OG2P1 0.00 6 0.00 ! TSPD model for D3R, xxwy NG2R50 CG2R52 CG2R52 NG2R50 9.5000 2 180.00 ! TRZ2, 2H-1,2,3-triazole, lf NG2R50 CG2R52 CG2R52 HGR52 3.9000 2 180.00 ! TRZ2, 2H-1,2,3-triazole, lf HGR52 CG2R52 CG2R52 HGR52 0.1700 2 180.00 ! TRZ2, 2H-1,2,3-triazole, lf NG2R50 CG2R52 CG2RC0 CG2R61 2.00 2 180.00 ! INDA, 1H-indazole, kevo NG2R50 CG2R52 CG2RC0 CG2RC0 8.00 2 180.00 ! INDA, 1H-indazole, kevo HGR52 CG2R52 CG2RC0 CG2R61 2.4000 2 180.00 ! INDA, 1H-indazole, kevo HGR52 CG2R52 CG2RC0 CG2RC0 2.4000 2 180.00 ! INDA, 1H-indazole, kevo CG2R51 CG2R52 CG321 CG321 0.2000 1 0.00 ! INCA model for D3R, xxwy CG2R51 CG2R52 CG321 CG321 0.2700 2 0.00 ! INCA model for D3R, xxwy CG2R51 CG2R52 CG321 CG321 0.00 3 0.00 ! INCA model for D3R, xxwy CG2R51 CG2R52 CG321 HGA2 0.00 3 0.00 ! INCA model for D3R, xxwy NG2R50 CG2R52 CG321 CG321 0.1900 3 0.00 ! INCA model for D3R, xxwy NG2R50 CG2R52 CG321 HGA2 0.1900 3 0.00 ! INCA model for D3R, xxwy NG2R50 CG2R52 CG3C52 CG2R51 3.5000 3 180.00 ! 3HPR, 3H-pyrrole, kevo NG2R50 CG2R52 CG3C52 CG2RC0 3.5000 3 180.00 ! 3HIN, 3H-indole, kevo NG2R50 CG2R52 CG3C52 CG3C52 2.8000 3 180.00 ! 2.85 2PRZ, 2-pyrazoline, kevo NG2R50 CG2R52 CG3C52 HGA2 1.4000 3 0.00 ! 2PRZ, 2-pyrazoline, kevo HGR52 CG2R52 CG3C52 CG2R51 1.3000 3 0.00 ! 3HPR, 3H-pyrrole, kevo HGR52 CG2R52 CG3C52 CG2RC0 2.00 3 0.00 ! 3HIN, 3H-indole, kevo HGR52 CG2R52 CG3C52 CG3C52 4.00 2 180.00 ! 2PRZ, 2-pyrazoline, kevo HGR52 CG2R52 CG3C52 HGA2 0.00 3 0.00 ! 2PRZ, 2-pyrazoline, kevo CG2R51 CG2R52 NG2R50 CG3C52 5.5000 2 180.00 ! 2HPR, 2H-pyrrole !1,1a, kevo CG2R51 CG2R52 NG2R50 NG2R51 12.00 2 180.00 ! PYRZ, pyrazole CG2R51 CG2R52 NG2R50 OG2R50 12.00 2 180.00 ! ISOX, isoxazole CG2R51 CG2R52 NG2R50 SG2R50 8.5000 2 180.00 ! ISOT, isothiazole CG2R52 CG2R52 NG2R50 NG2R51 12.00 2 180.00 ! TRZ2, 2H-1,2,3-triazole, lf CG2RC0 CG2R52 NG2R50 NG2R51 13.5000 2 180.00 ! INDA, 1H-indazole, kevo CG321 CG2R52 NG2R50 NG2R51 3.8000 2 180.00 ! INCA model for D3R, xxwy CG3C52 CG2R52 NG2R50 CG2R51 6.5000 2 180.00 ! 3HPR, 3H-pyrrole, kevo CG3C52 CG2R52 NG2R50 CG2RC0 13.00 2 180.00 ! 3HIN, 3H-indole, kevo CG3C52 CG2R52 NG2R50 NG3C51 17.00 2 180.00 ! 2PRZ, 2-pyrazoline, kevo HGR52 CG2R52 NG2R50 CG2R51 5.00 2 180.00 ! 3HPR, 3H-pyrrole, kevo HGR52 CG2R52 NG2R50 CG2RC0 4.00 2 180.00 ! 3HIN, 3H-indole, kevo HGR52 CG2R52 NG2R50 CG3C52 7.6000 2 180.00 !v 7.1 2HPR, 2H-pyrrole !wC5H, kevo HGR52 CG2R52 NG2R50 NG2R51 3.8000 2 180.00 ! PYRZ, pyrazole HGR52 CG2R52 NG2R50 NG3C51 5.00 2 180.00 ! 2PRZ, 2-pyrazoline, kevo HGR52 CG2R52 NG2R50 OG2R50 5.5000 2 180.00 ! ISOX, isoxazole HGR52 CG2R52 NG2R50 SG2R50 4.5000 2 180.00 ! ISOT, isothiazole CG2R51 CG2R52 NG2R52 CG3C54 6.00 2 180.00 ! 2HPP, 2H-pyrrole.H+ 1a, kevo CG2R51 CG2R52 NG2R52 HGP2 2.7000 2 180.00 ! 2.5 2HPP, 2H-pyrrole.H+, kevo HGR52 CG2R52 NG2R52 CG3C54 9.00 2 180.00 ! 2HPP, 2H-pyrrole.H+, kevo HGR52 CG2R52 NG2R52 HGP2 0.00 2 180.00 ! 2HPP, 2H-pyrrole.H+, kevo NG2R50 CG2R53 CG2R61 CG2R61 0.8900 2 180.00 ! 2PTZ model for D3R, xxwy NG2R50 CG2R53 CG2R61 CG2R61 0.1000 4 0.00 ! 2PTZ model for D3R, xxwy SG2R50 CG2R53 CG2R61 CG2R61 0.8900 2 180.00 ! 2PTZ model for D3R, xxwy SG2R50 CG2R53 CG2R61 CG2R61 0.1000 4 0.00 ! 2PTZ model for D3R, xxwy NG2R50 CG2R53 CG311 CG311 0.3638 1 180.00 ! from NG2R50 CG2R53 CG321 CG331, PENALTY= 5.5 CRF B2H CRO NG2R50 CG2R53 CG311 CG311 0.0149 2 0.00 ! from NG2R50 CG2R53 CG321 CG331, PENALTY= 5.5 CRF B2H CRO NG2R50 CG2R53 CG311 CG311 0.2841 3 180.00 ! from NG2R50 CG2R53 CG321 CG331, PENALTY= 5.5 CRF B2H CRO NG2R50 CG2R53 CG311 CG311 0.0295 6 0.00 ! from NG2R50 CG2R53 CG321 CG331, PENALTY= 5.5 CRF B2H CRO NG2R50 CG2R53 CG311 CG321 0.3638 1 180.00 ! from NG2R50 CG2R53 CG321 CG331, PENALTY= 4.9 SWG GYS CH6 CR8D DYG NG2R50 CG2R53 CG311 CG321 0.0149 2 0.00 ! from NG2R50 CG2R53 CG321 CG331, PENALTY= 4.9 SWG GYS CH6 CR8D DYG NG2R50 CG2R53 CG311 CG321 0.2841 3 180.00 ! from NG2R50 CG2R53 CG321 CG331, PENALTY= 4.9 SWG GYS CH6 CR8D DYG NG2R50 CG2R53 CG311 CG321 0.0295 6 0.00 ! from NG2R50 CG2R53 CG321 CG331, PENALTY= 4.9 SWG GYS CH6 CR8D DYG NG2R50 CG2R53 CG311 CG331 0.3638 1 180.00 ! from NG2R50 CG2R53 CG321 CG331, PENALTY= 4 MDO PIA NG2R50 CG2R53 CG311 CG331 0.0149 2 0.00 ! from NG2R50 CG2R53 CG321 CG331, PENALTY= 4 MDO PIA NG2R50 CG2R53 CG311 CG331 0.2841 3 180.00 ! from NG2R50 CG2R53 CG321 CG331, PENALTY= 4 MDO PIA NG2R50 CG2R53 CG311 CG331 0.0295 6 0.00 ! from NG2R50 CG2R53 CG321 CG331, PENALTY= 4 MDO PIA NG2R50 CG2R53 CG311 NG2S1 0.0045 1 180.00 ! MDO, by ac_aa NG2R50 CG2R53 CG311 NG2S1 0.0085 2 0.00 ! MDO, by ac_aa NG2R50 CG2R53 CG311 NG2S1 1.4995 3 180.00 ! MDO, by ac_aa NG2R50 CG2R53 CG311 NG2S1 0.0984 6 0.00 ! MDO, by ac_aa NG2R50 CG2R53 CG311 HGA1 0.1900 3 0.00 ! from NG2R50 CG2R53 CG321 HGA2, PENALTY= 4 SWG CRF B2H CRO MDO PIA NG2R51 CG2R53 CG311 CG311 0.8833 1 0.00 ! from NG2R51 CG2R53 CG321 CG331, PENALTY= 5.5 CRF B2H CRO NG2R51 CG2R53 CG311 CG311 0.0506 2 0.00 ! from NG2R51 CG2R53 CG321 CG331, PENALTY= 5.5 CRF B2H CRO NG2R51 CG2R53 CG311 CG311 0.1791 3 180.00 ! from NG2R51 CG2R53 CG321 CG331, PENALTY= 5.5 CRF B2H CRO NG2R51 CG2R53 CG311 CG311 0.0158 6 180.00 ! from NG2R51 CG2R53 CG321 CG331, PENALTY= 5.5 CRF B2H CRO NG2R51 CG2R53 CG311 CG321 0.8833 1 0.00 ! from NG2R51 CG2R53 CG321 CG331, PENALTY= 4.9 SWG GYS CH6 CR8D DYG NG2R51 CG2R53 CG311 CG321 0.0506 2 0.00 ! from NG2R51 CG2R53 CG321 CG331, PENALTY= 4.9 SWG GYS CH6 CR8D DYG NG2R51 CG2R53 CG311 CG321 0.1791 3 180.00 ! from NG2R51 CG2R53 CG321 CG331, PENALTY= 4.9 SWG GYS CH6 CR8D DYG NG2R51 CG2R53 CG311 CG321 0.0158 6 180.00 ! from NG2R51 CG2R53 CG321 CG331, PENALTY= 4.9 SWG GYS CH6 CR8D DYG NG2R51 CG2R53 CG311 CG331 0.8833 1 0.00 ! from NG2R51 CG2R53 CG321 CG331, PENALTY= 4 MDO PIA NG2R51 CG2R53 CG311 CG331 0.0506 2 0.00 ! from NG2R51 CG2R53 CG321 CG331, PENALTY= 4 MDO PIA NG2R51 CG2R53 CG311 CG331 0.1791 3 180.00 ! from NG2R51 CG2R53 CG321 CG331, PENALTY= 4 MDO PIA NG2R51 CG2R53 CG311 CG331 0.0158 6 180.00 ! from NG2R51 CG2R53 CG321 CG331, PENALTY= 4 MDO PIA NG2R51 CG2R53 CG311 NG2S1 0.0890 1 0.00 ! MDO, by ac_aa NG2R51 CG2R53 CG311 NG2S1 0.0142 2 0.00 ! MDO, by ac_aa NG2R51 CG2R53 CG311 NG2S1 0.2636 3 180.00 ! MDO, by ac_aa NG2R51 CG2R53 CG311 NG2S1 0.1012 6 180.00 ! MDO, by ac_aa NG2R51 CG2R53 CG311 HGA1 0.1900 3 0.00 ! from NG2R51 CG2R53 CG321 HGA2, PENALTY= 4 SWG CRF B2H CRO MDO PIA NG2R50 CG2R53 CG321 CG321 0.3638 1 180.00 ! from NG2R50 CG2R53 CG321 CG331, PENALTY= 0.9 DDE NG2R50 CG2R53 CG321 CG321 0.0149 2 0.00 ! from NG2R50 CG2R53 CG321 CG331, PENALTY= 0.9 DDE NG2R50 CG2R53 CG321 CG321 0.2841 3 180.00 ! from NG2R50 CG2R53 CG321 CG331, PENALTY= 0.9 DDE NG2R50 CG2R53 CG321 CG321 0.0295 6 0.00 ! from NG2R50 CG2R53 CG321 CG331, PENALTY= 0.9 DDE NG2R50 CG2R53 CG321 CG331 0.3638 1 180.00 ! ETEA, 5-Ethyl-1H-tetrazole, pchat NG2R50 CG2R53 CG321 CG331 0.0149 2 0.00 ! ETEA, 5-Ethyl-1H-tetrazole, pchat NG2R50 CG2R53 CG321 CG331 0.2841 3 180.00 ! ETEA, 5-Ethyl-1H-tetrazole, pchat NG2R50 CG2R53 CG321 CG331 0.0295 6 0.00 ! ETEA, 5-Ethyl-1H-tetrazole, pchat NG2R50 CG2R53 CG321 NG2S1 0.0045 1 180.00 ! from NG2R50 CG2R53 CG311 NG2S1, CR2 NG2R50 CG2R53 CG321 NG2S1 0.0085 2 0.00 ! from NG2R50 CG2R53 CG311 NG2S1, CR2 NG2R50 CG2R53 CG321 NG2S1 1.4995 3 180.00 ! from NG2R50 CG2R53 CG311 NG2S1, CR2 NG2R50 CG2R53 CG321 NG2S1 0.0984 6 0.00 ! from NG2R50 CG2R53 CG311 NG2S1, CR2 NG2R50 CG2R53 CG321 HGA2 0.1900 3 0.00 ! ETEA, 5-Ethyl-1H-tetrazole, pchat NG2R51 CG2R53 CG321 CG321 0.8833 1 0.00 ! from NG2R51 CG2R53 CG321 CG331, PENALTY= 0.9 DDE NG2R51 CG2R53 CG321 CG321 0.0506 2 0.00 ! from NG2R51 CG2R53 CG321 CG331, PENALTY= 0.9 DDE NG2R51 CG2R53 CG321 CG321 0.1791 3 180.00 ! from NG2R51 CG2R53 CG321 CG331, PENALTY= 0.9 DDE NG2R51 CG2R53 CG321 CG321 0.0158 6 180.00 ! from NG2R51 CG2R53 CG321 CG331, PENALTY= 0.9 DDE NG2R51 CG2R53 CG321 CG331 0.8833 1 0.00 ! ETEA, 5-Ethyl-1H-tetrazole, pchat NG2R51 CG2R53 CG321 CG331 0.0506 2 0.00 ! ETEA, 5-Ethyl-1H-tetrazole, pchat NG2R51 CG2R53 CG321 CG331 0.1791 3 180.00 ! ETEA, 5-Ethyl-1H-tetrazole, pchat NG2R51 CG2R53 CG321 CG331 0.0158 6 180.00 ! ETEA, 5-Ethyl-1H-tetrazole, pchat NG2R51 CG2R53 CG321 NG2S1 0.0890 1 0.00 ! from NG2R51 CG2R53 CG311 NG2S1, CR2 NG2R51 CG2R53 CG321 NG2S1 0.0142 2 0.00 ! from NG2R51 CG2R53 CG311 NG2S1, CR2 NG2R51 CG2R53 CG321 NG2S1 0.2636 3 180.00 ! from NG2R51 CG2R53 CG311 NG2S1, CR2 NG2R51 CG2R53 CG321 NG2S1 0.1012 6 180.00 ! from NG2R51 CG2R53 CG311 NG2S1, CR2 NG2R51 CG2R53 CG321 HGA2 0.1900 3 0.00 ! ETEA, 5-Ethyl-1H-tetrazole, pchat NG2R52 CG2R53 CG321 CG321 0.0295 2 180.00 ! from CG331 CG321 CG2R53 NG2R52, DDEP NG2R52 CG2R53 CG321 CG321 0.1900 3 0.00 ! from CG331 CG321 CG2R53 NG2R52, DDEP NG2R52 CG2R53 CG321 CG331 0.0295 2 180.00 ! DDEP, by ac_aa NG2R52 CG2R53 CG321 CG331 0.1900 3 0.00 ! DDEP, by ac_aa NG2R52 CG2R53 CG321 HGA2 0.3381 3 0.00 ! from NG2R52 CG2R53 CG331 HGA3, DDEP NG2R50 CG2R53 CG331 HGA3 0.1900 3 0.00 ! MTEA, 5-Methyl-1H-tetrazole , pchat NG2R51 CG2R53 CG331 HGA3 0.1900 3 0.00 ! MTEA, 5-Methyl-1H-tetrazole , pchat NG2R52 CG2R53 CG331 HGA3 0.3381 3 0.00 ! DDEP, by ac_aa NG2R43 CG2R53 CG3C41 CG3C41 3.00 3 0.00 ! AZDO, 2-azetidinone, kevo NG2R43 CG2R53 CG3C41 HGA2 0.5700 3 0.00 ! AZDO, 2-azetidinone; lsk & kevo OG2D1 CG2R53 CG3C41 CG3C41 0.5700 3 0.00 ! AZDO, 2-azetidinone, kevo OG2D1 CG2R53 CG3C41 HGA2 0.5700 3 0.00 ! AZDO, 2-azetidinone, kevo NG2R53 CG2R53 CG3C50 CG2RC0 1.00 3 180.00 ! MSCH model for D3R, xxwy NG2R53 CG2R53 CG3C50 CG321 1.00 3 180.00 ! MSCH model for D3R, xxwy OG2D1 CG2R53 CG3C50 CG2RC0 0.0800 3 0.00 ! MSCH model for D3R, xxwy OG2D1 CG2R53 CG3C50 CG321 0.0800 3 0.00 ! MSCH model for D3R, xxwy NG2R53 CG2R53 CG3C51 CG3C52 1.0500 3 180.00 ! from NG2R53 CG2R53 CG3C52 CG3C52, penalty= 4 6V1 SUI NG2R53 CG2R53 CG3C51 NG2S1 1.0664 3 180.00 ! SUI, by ac_aa NG2R53 CG2R53 CG3C51 SG311 0.6911 3 180.00 ! 6V1, by ac_aa NG2R53 CG2R53 CG3C51 HGA1 0.0000 3 180.00 ! from NG2R53 CG2R53 CG3C52 HGA2, penalty= 4 6V1 SUI OG2D1 CG2R53 CG3C51 CG3C52 0.0800 3 0.00 ! from OG2D1 CG2R53 CG3C52 CG3C52, penalty= 4 6V1 SUI OG2D1 CG2R53 CG3C51 NG2S1 0.2799 3 0.00 ! SUI, by ac_aa OG2D1 CG2R53 CG3C51 SG311 0.0806 3 0.00 ! 6V1, by ac_aa OG2D1 CG2R53 CG3C51 HGA1 0.0000 3 0.00 ! from OG2D1 CG2R53 CG3C52 HGA2, penalty= 4 6V1 SUI NG2R53 CG2R53 CG3C52 CG3C51 1.0500 3 180.00 ! from NG2R53 CG2R53 CG3C52 CG3C52, penalty= 0.4 6V1 SUI NG2R53 CG2R53 CG3C52 CG3C52 1.0500 3 180.00 ! 2PDO, 2-pyrrolidinone, kevo NG2R53 CG2R53 CG3C52 HGA2 0.00 3 180.00 ! 2PDO, 2-pyrrolidinone, kevo OG2D1 CG2R53 CG3C52 CG2R51 0.0800 3 0.00 ! A2FO, from OG2D1 CG2R53 CG3C52 CG3C52, ctsai OG2D1 CG2R53 CG3C52 CG3C51 0.0800 3 0.00 ! from OG2D1 CG2R53 CG3C52 CG3C52, penalty= 0.4 6V1 SUI OG2D1 CG2R53 CG3C52 CG3C52 0.0800 3 0.00 ! 2PDO, 2-pyrrolidinone, kevo OG2D1 CG2R53 CG3C52 HGA2 0.00 3 0.00 != 2PDO, 2-pyrrolidinone, kevo OG3C51 CG2R53 CG3C52 CG2R51 0.2190 3 0.00 ! A2FO, 3H-furan-2-one, ctsai OG3C51 CG2R53 CG3C52 CG2R51 0.2890 4 0.00 ! A2FO, 3H-furan-2-one, ctsai OG3C51 CG2R53 CG3C52 CG3C52 2.3700 2 0.00 ! GBL, Gamma-batyrolactone, ctsai OG3C51 CG2R53 CG3C52 HGA2 0.00 3 180.00 ! GBL, from NG2R53 CG2R53 CG3C52 HGA2, ctsai CG3C41 CG2R53 NG2R43 CG3C41 1.5000 2 180.00 ! AZDO, 2-azetidinone, kevo CG3C41 CG2R53 NG2R43 HGP1 0.00 1 0.00 ! AZDO, 2-azetidinone, kevo OG2D1 CG2R53 NG2R43 CG3C41 2.5000 2 180.00 ! AZDO, 2-azetidinone, kevo OG2D1 CG2R53 NG2R43 HGP1 2.5000 2 180.00 ! AZDO, 2-azetidinone, kevo CG2DC1 CG2R53 NG2R50 CG251O 0.0734 2 180.00 ! NRQ, by ac_aa CG2DC2 CG2R53 NG2R50 CG252O 0.0734 2 180.00 ! NRQ, by ac_aa CG2R61 CG2R53 NG2R50 CG2R51 4.00 2 180.00 ! 2PTZ model for D3R, xxwy CG311 CG2R53 NG2R50 CG251O 0.0893 2 180.00 ! MDO, by ac_aa CG311 CG2R53 NG2R50 CG252O 0.0893 2 180.00 ! MDO, by ac_aa CG311 CG2R53 NG2R50 CG2R51 4.9178 2 180.00 ! from CG331 CG2R53 NG2R50 CG2R51, B2H CG321 CG2R53 NG2R50 CG251O 0.0893 2 180.00 ! from CG251O NG2R50 CG2R53 CG311 CR2 CG321 CG2R53 NG2R50 CG252O 0.0893 2 180.00 ! from CG251O NG2R50 CG2R53 CG311 CR2 CG321 CG2R53 NG2R50 CG2R51 4.9178 2 180.00 ! from CG331 CG2R53 NG2R50 CG2R51, DDE CG321 CG2R53 NG2R50 NG2R50 7.00 2 180.00 ! ETEA, 5-Ethyl-1H-tetrazole, pchat CG331 CG2R53 NG2R50 CG251O 0.1620 2 180.00 ! MDO, by ac_aa CG331 CG2R53 NG2R50 CG252O 0.1620 2 180.00 ! MDO, by ac_aa CG331 CG2R53 NG2R50 CG2R51 4.9178 2 180.00 ! B2H, by ac_aa CG331 CG2R53 NG2R50 CG2RC0 5.5000 2 180.00 ! 8MA, yxu, RNA CG331 CG2R53 NG2R50 NG2R50 7.00 2 180.00 ! MTEA, 5-Methyl-1H-tetrazole , pchat NG2R50 CG2R53 NG2R50 CG2R53 10.00 2 180.00 ! TRZ4, triazole124, xxwy NG2R50 CG2R53 NG2R50 NG2R50 12.5512 2 180.00 ! TEZA, by ac_aa NG2R50 CG2R53 NG2R50 NG2R51 12.00 2 180.00 ! TRZ4, triazole124, xxwy NG2R50 CG2R53 NG2R50 OG2R50 12.00 2 180.00 ! OXD4, oxadiazole124, xxwy NG2R51 CG2R53 NG2R50 CG251O 12.0000 2 180.00 ! from NG2R51 CG2R53 NG2R50 CG2R53, PENALTY= 3.5 CRQ SWG CRF CRO MDO PIA DYG NRQ NG2R51 CG2R53 NG2R50 CG252O 12.0000 2 180.00 ! from NG2R51 CG2R53 NG2R50 CG2R53, PENALTY= 3.5 CRQ SWG CRF CRO MDO PIA DYG NRQ NG2R51 CG2R53 NG2R50 CG2R51 14.00 2 180.00 ! PROT his, ADM JR., 7/20/89 NG2R51 CG2R53 NG2R50 CG2R53 12.00 2 180.00 ! TRZ4, triazole124, xxwy NG2R51 CG2R53 NG2R50 CG2RC0 14.00 2 180.00 ! NA A NG2R51 CG2R53 NG2R50 NG2R50 14.00 2 180.00 ! TEAZ , 1H-tetrazole, pchat NG3C51 CG2R53 NG2R50 CG3C52 18.00 2 180.00 ! 14 ! 13 2IMI, 2-imidazoline 1, kevo OG2R50 CG2R53 NG2R50 CG2R51 14.00 2 180.00 ! OXAZ, oxazole OG2R50 CG2R53 NG2R50 CG2R53 12.00 2 180.00 ! OXD4, oxadiazole124, xxwy SG2R50 CG2R53 NG2R50 CG2R51 6.00 2 180.00 ! THAZ, thiazole @@@@@ Kenno: 7.0 --> 6.0 @@@@@ SG2R50 CG2R53 NG2R50 CG2RC0 12.5000 2 180.00 ! ZTHZ, benzothiazole, kevo FGR1 CG2R53 NG2R50 CG2R51 12.4772 2 180.00 ! 2HF1, by ac_aa HGR52 CG2R53 NG2R50 CG251O 0.4341 2 180.00 ! NRQ, by ac_aa HGR52 CG2R53 NG2R50 CG252O 0.4341 2 180.00 ! NRQ, by ac_aa HGR52 CG2R53 NG2R50 CG2R51 2.00 2 180.00 ! NA bases HGR52 CG2R53 NG2R50 CG2R53 5.5000 2 180.00 ! TRZ4, triazole124, xxwy HGR52 CG2R53 NG2R50 CG2RC0 5.2000 2 180.00 ! NA A HGR52 CG2R53 NG2R50 CG3C52 11.4000 2 180.00 ! 2IMI, 2-imidazoline, kevo HGR52 CG2R53 NG2R50 NG2R50 4.3000 2 180.00 ! TEAZ , 1H-tetrazole, pchat HGR52 CG2R53 NG2R50 NG2R51 3.3000 2 180.00 ! TRZ4, triazole124, xxwy HGR52 CG2R53 NG2R50 OG2R50 3.8000 2 180.00 ! OXD4, oxadiazole124, xxwy CG251O CG2R53 NG2R51 CG2R53 2.0000 2 180.00 ! from CG25C1 CG2R53 NG2R51 CG2RC0, PENALTY= 8.5 CRQ SWG CRF CRO MDO PIA DYG NRQ CG251O CG2R53 NG2R51 CG321 0.0200 2 180.00 ! XYG, by ac_aa CG251O CG2R53 NG2R51 CG331 0.0003 2 180.00 ! NRQ, by ac_aa CG252O CG2R53 NG2R51 CG2R53 2.0000 2 180.00 ! from CG25C1 CG2R53 NG2R51 CG2RC0, PENALTY= 8.5 CRQ SWG CRF CRO MDO PIA DYG NRQ CG252O CG2R53 NG2R51 CG321 0.0200 2 180.00 ! XYG, by ac_aa CG252O CG2R53 NG2R51 CG331 0.0003 2 180.00 ! NRQ, by ac_aa CG25C1 CG2R53 NG2R51 CG2RC0 2.00 2 180.00 ! MEOI, methyleneoxindole, kevo & xxwy CG25C1 CG2R53 NG2R51 HGP1 0.3000 2 180.00 ! MEOI, methyleneoxindole, kevo & xxwy CG25C2 CG2R53 NG2R51 CG2RC0 2.00 2 180.00 ! MEOI, methyleneoxindole, kevo & xxwy CG25C2 CG2R53 NG2R51 HGP1 0.3000 2 180.00 ! MEOI, methyleneoxindole, kevo & xxwy CG2DC1 CG2R53 NG2R51 CG2R53 0.2688 2 180.00 ! NRQ, by ac_aa CG2DC1 CG2R53 NG2R51 CG321 0.0629 2 180.00 ! from CG331 NG2R51 CG2R53 CG2DC1, XYG CG2DC1 CG2R53 NG2R51 CG331 0.0629 2 180.00 ! NRQ, by ac_aa CG2DC2 CG2R53 NG2R51 CG2R53 0.2688 2 180.00 ! NRQ, by ac_aa CG2DC2 CG2R53 NG2R51 CG321 0.0629 2 180.00 ! from CG331 NG2R51 CG2R53 CG2DC1, XYG CG2DC2 CG2R53 NG2R51 CG331 0.0629 2 180.00 ! NRQ, by ac_aa CG311 CG2R53 NG2R51 CG2R51 3.2950 2 180.00 ! from CG331 CG2R53 NG2R51 CG2R51, B2H CG311 CG2R53 NG2R51 CG2R53 0.0940 2 180.00 ! MDO, by ac_aa CG311 CG2R53 NG2R51 CG321 0.0041 2 180.00 ! from CG321 NG2R51 CG2R53 CG331, B2H CG311 CG2R53 NG2R51 CG331 0.0483 2 180.00 ! MDO, by ac_aa CG321 CG2R53 NG2R51 CG2R51 3.2950 2 180.00 ! from CG331 CG2R53 NG2R51 CG2R51, DDE CG321 CG2R53 NG2R51 CG2R53 0.0940 2 180.00 ! from CG2R53 NG2R51 CG2R53 CG311 CR2 CG321 CG2R53 NG2R51 CG321 0.0483 2 180.00 ! from CG331 NG2R51 CG2R53 CG311 CR2 CG321 CG2R53 NG2R51 NG2R50 5.00 2 180.00 ! ETEA, 5-Ethyl-1H-tetrazole, pchat CG321 CG2R53 NG2R51 HGP1 1.00 2 180.00 ! ETEA, 5-Ethyl-1H-tetrazole, pchat CG331 CG2R53 NG2R51 CG2R51 3.2950 2 180.00 ! B2H, by ac_aa CG331 CG2R53 NG2R51 CG2R53 7.0671 2 180.00 ! DYG, by ac_aa CG331 CG2R53 NG2R51 CG2RC0 5.5000 2 180.00 ! 8MA, yxu, RNA CG331 CG2R53 NG2R51 CG321 0.0041 2 180.00 ! C12, by ac_aa CG331 CG2R53 NG2R51 CG331 3.00 2 180.00 ! 8MA, yxu, RNA CG331 CG2R53 NG2R51 NG2R50 5.00 2 180.00 ! MTEA, 5-Methyl-1H-tetrazole , pchat CG331 CG2R53 NG2R51 HGP1 1.00 2 180.00 ! MTEA, 5-Methyl-1H-tetrazole , pchat NG2R50 CG2R53 NG2R51 CG2R51 14.00 2 180.00 ! PROT his, ADM JR., 7/20/89 NG2R50 CG2R53 NG2R51 CG2R53 14.0000 2 180.00 ! from NG2R50 CG2R53 NG2R51 CG2R51, PENALTY= 2.5 CRQ SWG CRF CRO MDO PIA DYG NRQ NG2R50 CG2R53 NG2R51 CG2RC0 6.00 2 180.00 ! NA A NG2R50 CG2R53 NG2R51 CG321 11.0000 2 180.00 ! from NG2R50 CG2R53 NG2R51 CG331, PENALTY= 0.9 CRQ SWG CRF B2H CRO MDO C12 TRZ4 NG2R50 CG2R53 NG2R51 CG331 11.00 2 180.00 ! 9MAD, 9-Methyl-Adenine, kevo for gsk/ibm NG2R50 CG2R53 NG2R51 CG3C51 11.00 2 180.00 ! NA, glycosyl linkage NG2R50 CG2R53 NG2R51 CG3RC1 1.5000 2 180.00 ! NA bases NG2R50 CG2R53 NG2R51 NG2R50 10.00 2 180.00 ! TRZ4, triazole124, xxwy NG2R50 CG2R53 NG2R51 PG2 1.7326 2 180.00 ! NEP, by ac_aa NG2R50 CG2R53 NG2R51 HGP1 1.00 2 180.00 ! PROT his, ADM JR., 7/20/89 OG2D1 CG2R53 NG2R51 CG2R53 2.5000 2 180.00 ! from OG2D1 CG2R53 NG2R51 CG2RC0, PENALTY= 7 CRQ SWG CRF CRO MDO PIA DYG NRQ OG2D1 CG2R53 NG2R51 CG2RC0 2.5000 2 180.00 ! MEOI, methyleneoxindole, kevo & xxwy OG2D1 CG2R53 NG2R51 CG321 0.0200 2 180.00 ! XYG, by ac_aa OG2D1 CG2R53 NG2R51 CG331 0.0001 2 180.00 ! NRQ, by ac_aa OG2D1 CG2R53 NG2R51 HGP1 0.8600 2 180.00 ! MEOI, methyleneoxindole, kevo & xxwy FGR1 CG2R53 NG2R51 CG2R51 3.0578 2 180.00 ! 2HF1, by ac_aa FGR1 CG2R53 NG2R51 HGP1 0.3350 2 180.00 ! 2HF1, by ac_aa HGR52 CG2R53 NG2R51 CG2R51 3.00 2 180.00 ! PROT his, adm jr., 6/27/90 HGR52 CG2R53 NG2R51 CG2R53 7.4547 2 180.00 ! NRQ, by ac_aa HGR52 CG2R53 NG2R51 CG2RC0 5.6000 2 180.00 ! NA G HGR52 CG2R53 NG2R51 CG321 0.0000 2 180.00 ! from HGR52 CG2R53 NG2R51 CG331, PENALTY= 0.9 TRZ4 XYG HGR52 CG2R53 NG2R51 CG331 0.00 2 180.00 ! 9MAD, 9-Methyl-Adenine, kevo for gsk/ibm HGR52 CG2R53 NG2R51 CG3C51 0.00 2 180.00 ! NA, glycosyl linkage HGR52 CG2R53 NG2R51 CG3RC1 1.5000 2 180.00 ! NA bases HGR52 CG2R53 NG2R51 NG2R50 1.7000 2 180.00 ! TRZ4, triazole124, xxwy HGR52 CG2R53 NG2R51 PG2 1.0869 2 180.00 ! NEP, by ac_aa HGR52 CG2R53 NG2R51 HGP1 1.00 2 180.00 ! PROT his, adm jr., 6/27/90 CG321 CG2R53 NG2R52 CG2R51 1.8221 2 180.00 ! from CG331 CG2R53 NG2R52 CG2R51, DDEP CG321 CG2R53 NG2R52 HGP2 0.9270 2 180.00 ! from CG331 CG2R53 NG2R52 HGP2, DDEP CG331 CG2R53 NG2R52 CG2R51 1.8221 2 180.00 ! DDEP, by ac_aa CG331 CG2R53 NG2R52 HGP2 0.9270 2 180.00 ! DDEP, by ac_aa NG2R52 CG2R53 NG2R52 CG2R51 12.00 2 180.00 ! PROT his, ADM JR., 7/20/89 NG2R52 CG2R53 NG2R52 CG2RC0 14.00 2 180.00 ! 7MG, NA36, RNA NG2R52 CG2R53 NG2R52 CG334 3.7000 2 180.00 ! 7MG, yxu, RNA NG2R52 CG2R53 NG2R52 CG3C54 7.7000 2 180.00 ! 7.7 2IMP, 2-imidazoline.H+, kevo NG2R52 CG2R53 NG2R52 HGP2 1.4000 2 180.00 ! PROT his, adm jr., 6/27/90 FGR1 CG2R53 NG2R52 CG2R51 3.5564 2 180.00 ! 2HF, by ac_aa FGR1 CG2R53 NG2R52 HGP2 1.5012 2 180.00 ! 2HF, by ac_aa HGR53 CG2R53 NG2R52 CG2R51 3.00 2 180.00 ! PROT his, adm jr., 6/27/90 HGR53 CG2R53 NG2R52 CG2RC0 2.7000 2 180.00 ! 7MG, yxu, RNA HGR53 CG2R53 NG2R52 CG334 1.00 2 180.00 ! 7MG, yxu, RNA HGR53 CG2R53 NG2R52 CG3C54 6.3000 2 180.00 ! 2IMP, 2-imidazoline.H+, kevo HGR53 CG2R53 NG2R52 HGP2 0.00 2 180.00 ! PROT his, adm jr., 6/27/90, YES, 0.0 CG251O CG2R53 NG2R53 CG2R53 1.5000 2 180.00 ! MRDN, methylidene rhodanine, kevo & xxwy CG251O CG2R53 NG2R53 CG311 1.6000 1 0.00 ! drug design project, xxwy CG251O CG2R53 NG2R53 CG311 2.5000 2 180.00 ! drug design project, xxwy CG251O CG2R53 NG2R53 HGP1 1.7000 2 180.00 ! MRDN, methylidene rhodanine, kevo & xxwy CG252O CG2R53 NG2R53 CG2R53 1.5000 2 180.00 ! MRDN, methylidene rhodanine, kevo & xxwy CG252O CG2R53 NG2R53 CG311 1.6000 1 0.00 ! drug design project, xxwy CG252O CG2R53 NG2R53 CG311 2.5000 2 180.00 ! drug design project, xxwy CG252O CG2R53 NG2R53 HGP1 1.7000 2 180.00 ! MRDN, methylidene rhodanine, kevo & xxwy CG3C50 CG2R53 NG2R53 CG2RC0 0.2000 2 180.00 ! MSCH model for D3R, xxwy CG3C50 CG2R53 NG2R53 CG331 0.2000 2 180.00 ! MSCH model for D3R, xxwy CG3C51 CG2R53 NG2R53 CG2R53 0.2000 2 180.00 ! from CG3C50 CG2R53 NG2R53 CG2RC0, penalty= 7.8 6V1 SUI CG3C51 CG2R53 NG2R53 CG321 0.2000 2 180.00 ! from CG3C50 CG2R53 NG2R53 CG331, penalty= 1.7 6V1 SUI CG3C51 CG2R53 NG2R53 CG331 0.2000 2 180.00 ! from CG3C50 CG2R53 NG2R53 CG331, penalty= 0.8, sm155 CG3C52 CG2R53 NG2R53 CG2R53 0.2000 2 180.00 ! from CG3C50 CG2R53 NG2R53 CG2RC0, penalty= 8.2 6V1 SUI CG3C52 CG2R53 NG2R53 CG321 0.2000 2 180.00 ! from CG3C50 CG2R53 NG2R53 CG331, penalty= 2.1 6V1 SUI CG3C52 CG2R53 NG2R53 CG331 0.2000 2 180.00 ! from CG3C50 CG2R53 NG2R53 CG331, penalty= 1.2, sm155 CG3C52 CG2R53 NG2R53 CG3C52 0.4000 2 180.00 ! 2PDO, 2-pyrrolidinone, kevo CG3C52 CG2R53 NG2R53 HGP1 1.2700 2 180.00 ! 2PDO, 2-pyrrolidinone, kevo NG2R53 CG2R53 NG2R53 CG251O 0.5000 2 180.00 ! MHYO, 5-methylenehydantoin, xxwy NG2R53 CG2R53 NG2R53 CG252O 0.5000 2 180.00 ! MHYO, 5-methylenehydantoin, xxwy NG2R53 CG2R53 NG2R53 CG2R53 0.5000 2 180.00 ! MHYO, 5-methylenehydantoin, xxwy NG2R53 CG2R53 NG2R53 CG311 0.5000 2 180.00 ! drug design project, xxwy NG2R53 CG2R53 NG2R53 CG3RC1 0.5000 2 180.00 ! CBHH, glycoluril, (NG2R53 CG2R53 NG2R53 CG311), jing NG2R53 CG2R53 NG2R53 HGP1 0.8000 2 180.00 ! MHYO, 5-methylenehydantoin, xxwy OG2D1 CG2R53 NG2R53 CG251O 6.00 2 180.00 ! MHYO, 5-methylenehydantoin, xxwy OG2D1 CG2R53 NG2R53 CG252O 6.00 2 180.00 ! MHYO, 5-methylenehydantoin, xxwy OG2D1 CG2R53 NG2R53 CG2R53 1.1000 2 180.00 ! MRDN, methylidene rhodanine, kevo & xxwy OG2D1 CG2R53 NG2R53 CG2RC0 0.2000 2 180.00 ! MSCH model for D3R, xxwy OG2D1 CG2R53 NG2R53 CG311 2.5000 2 180.00 ! drug design project, xxwy OG2D1 CG2R53 NG2R53 CG321 2.5000 2 180.00 ! from OG2D1 CG2R53 NG2R53 CG311, penalty= 0.6 6V1 SUI OG2D1 CG2R53 NG2R53 CG331 0.2000 2 180.00 ! MSCH model for D3R, xxwy OG2D1 CG2R53 NG2R53 CG3C52 2.5900 2 180.00 ! 2PDO, 2-pyrrolidinone, kevo OG2D1 CG2R53 NG2R53 CG3RC1 2.5900 2 180.00 ! CBHH, glycoluril, (OG2D1 CG2R53 NG2R53 CG3C52), jing OG2D1 CG2R53 NG2R53 HGP1 0.8600 2 180.00 ! 2PDO, 2-pyrrolidinone, kevo SG2D1 CG2R53 NG2R53 CG2R53 1.5000 2 180.00 ! MRDN, methylidene rhodanine, kevo & xxwy SG2D1 CG2R53 NG2R53 CG311 1.5000 2 180.00 ! drug design project, xxwy SG2D1 CG2R53 NG2R53 HGP1 1.00 2 180.00 ! MRDN, methylidene rhodanine, kevo & xxwy SG311 CG2R53 NG2R53 CG2R53 1.5000 2 180.00 ! MRDN, methylidene rhodanine, kevo & xxwy SG311 CG2R53 NG2R53 CG311 1.5000 2 180.00 ! drug design project, xxwy SG311 CG2R53 NG2R53 HGP1 1.7000 2 180.00 ! MRDN, methylidene rhodanine, kevo & xxwy NG2R50 CG2R53 NG3C51 CG3C52 4.00 2 180.00 ! 4 2IMI, 2-imidazoline x, kevo NG2R50 CG2R53 NG3C51 HGP1 1.2000 3 0.00 ! .85 ! 0 ! 0.6 3 0 2IMI, 2-imidazoline -wN1H, kevo HGR52 CG2R53 NG3C51 CG3C52 0.00 2 180.00 ! 4.6 2IMI, 2-imidazoline, kevo HGR52 CG2R53 NG3C51 HGP1 0.00 3 0.00 ! 2IMI, 2-imidazoline, kevo NG2R50 CG2R53 OG2R50 CG2R51 8.5000 2 180.00 ! OXAZ, oxazole NG2R50 CG2R53 OG2R50 NG2R50 9.00 2 180.00 ! OXD4, oxadiazole124, xxwy HGR52 CG2R53 OG2R50 CG2R51 3.8000 2 180.00 ! OXAZ, oxazole HGR52 CG2R53 OG2R50 NG2R50 4.00 2 180.00 ! OXD4, oxadiazole124, xxwy CG2R51 CG2R53 OG3C51 CG3C52 1.2400 2 180.00 ! B2FO, 5H-furan-2-one, ctsai CG2R51 CG2R53 OG3C51 CG3C52 2.2700 3 180.00 ! B2FO, 5H-furan-2-one, ctsai CG3C52 CG2R53 OG3C51 CG2R51 0.2960 2 180.00 ! A2FO, 3H-furan-2-one, ctsai CG3C52 CG2R53 OG3C51 CG2R51 0.5120 3 180.00 ! A2FO, 3H-furan-2-one, ctsai CG3C52 CG2R53 OG3C51 CG3C52 3.8000 2 180.00 ! GBL, Gamma-butyrolactone, ctsai OG2D1 CG2R53 OG3C51 CG2R51 4.3400 2 180.00 ! A2FO, from CG2R51 CG2R51 OG3C51 CG3C52, ctsai OG2D1 CG2R53 OG3C51 CG3C52 4.3400 2 180.00 ! GBL, from CG2R51 CG2R51 OG3C51 CG3C52, ctsai CG2R61 CG2R53 SG2R50 CG2R51 4.00 2 180.00 ! 2PTZ model for D3R, xxwy NG2R50 CG2R53 SG2R50 CG2R51 8.5000 2 180.00 ! THAZ, thiazole @@@@@ Kenno: 8.0 --> 8.5 @@@@@ NG2R50 CG2R53 SG2R50 CG2RC0 3.00 2 180.00 ! ZTHZ, benzothiazole, kevo HGR52 CG2R53 SG2R50 CG2R51 5.5000 2 180.00 ! THAZ, thiazole HGR52 CG2R53 SG2R50 CG2RC0 3.00 2 180.00 ! ZTHZ, benzothiazole, kevo NG2R53 CG2R53 SG311 CG251O 0.2500 1 0.00 ! MRDN, methylidene rhodanine, kevo & xxwy NG2R53 CG2R53 SG311 CG251O 1.3000 2 180.00 ! MRDN, methylidene rhodanine, kevo & xxwy NG2R53 CG2R53 SG311 CG252O 0.2500 1 0.00 ! MRDN, methylidene rhodanine, kevo & xxwy NG2R53 CG2R53 SG311 CG252O 1.3000 2 180.00 ! MRDN, methylidene rhodanine, kevo & xxwy OG2D1 CG2R53 SG311 CG251O 0.2500 1 0.00 ! MTDO, 5-methylene-2,4-thiazolidinedione, xxwy & oashi OG2D1 CG2R53 SG311 CG251O 1.3000 2 180.00 ! MTDO, 5-methylene-2,4-thiazolidinedione, xxwy & oashi OG2D1 CG2R53 SG311 CG252O 0.2500 1 0.00 ! MTDO, 5-methylene-2,4-thiazolidinedione, xxwy & oashi OG2D1 CG2R53 SG311 CG252O 1.3000 2 180.00 ! MTDO, 5-methylene-2,4-thiazolidinedione, xxwy & oashi SG2D1 CG2R53 SG311 CG251O 0.2500 1 180.00 ! MRDN, methylidene rhodanine, kevo & xxwy SG2D1 CG2R53 SG311 CG251O 0.6000 2 180.00 ! MRDN, methylidene rhodanine, kevo & xxwy SG2D1 CG2R53 SG311 CG252O 0.2500 1 180.00 ! MRDN, methylidene rhodanine, kevo & xxwy SG2D1 CG2R53 SG311 CG252O 0.6000 2 180.00 ! MRDN, methylidene rhodanine, kevo & xxwy CG2R51 CG2R57 CG2R57 CG2R51 0.4500 2 180.00 ! 33BPO, 3,3-bipyrrole, lf CG2R51 CG2R57 CG2R57 CG2R51 0.0800 4 0.00 ! 33BPO, 3,3-bipyrrole, lf CG2R51 CG2R57 NG2R57 CG2R51 0.3200 2 180.00 ! 13BPO, 1,3-bipyrrole, lf CG2R51 CG2R57 NG2R57 CG2R51 0.1200 4 0.00 ! 13BPO, 1,3-bipyrrole, lf CG2R51 CG2R57 NG2R57 CG2R51 0.0150 6 0.00 ! 13BPO, 1,3-bipyrrole, lf CG1N1 CG2R61 CG2R61 CG2R61 2.00 2 180.00 ! 3CYP, 3-Cyanopyridine (PYRIDINE pyr-CN), yin CG1N1 CG2R61 CG2R61 CG2RC0 1.3000 2 180.00 ! CYIN, 5-cyanoindole; from 3CYP, 3-Cyanopyridine; alr CG1N1 CG2R61 CG2R61 CG321 2.4000 2 180.00 ! CNP2, by ac_aa CG1N1 CG2R61 CG2R61 NG2R60 1.00 2 180.00 ! 3CYP, 3-Cyanopyridine (PYRIDINE pyr-CN), yin CG1N1 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! 3CYP, 3-Cyanopyridine (PYRIDINE pyr-CN) Kenno: was 5.0 1 0.0 (sic!) ==> reset to default. CG1N1 CG2R61 CG2R61 HGR62 2.4000 2 180.00 ! 3CYP, 3-Cyanopyridine (PYRIDINE pyr-CN) Kenno: was 5.0 1 0.0 (sic!) ==> reset to default. CG2DC1 CG2R61 CG2R61 CG2R61 3.1000 2 180.00 ! HDZ2, hydrazone model cmpd 2 CG2DC1 CG2R61 CG2R61 CG321 2.7054 2 180.00 ! from CG331 CG2R61 CG2R61 CG2DC1, LLPP CG2DC1 CG2R61 CG2R61 CG331 2.7054 2 180.00 ! LLPP, by ac_aa CG2DC1 CG2R61 CG2R61 OG311 2.4642 2 180.00 ! LLPP, by ac_aa CG2DC1 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! HDZ2, hydrazone model cmpd 2 Kenno: 4.2 -> 2.4 CG2DC2 CG2R61 CG2R61 CG2R61 3.1000 2 180.00 ! HDZ2, hydrazone model cmpd 2 CG2DC2 CG2R61 CG2R61 CG321 2.7054 2 180.00 ! from CG331 CG2R61 CG2R61 CG2DC1, LLPP CG2DC2 CG2R61 CG2R61 CG331 2.7054 2 180.00 ! LLPP, by ac_aa CG2DC2 CG2R61 CG2R61 OG311 2.4642 2 180.00 ! LLPP, by ac_aa CG2DC2 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! HDZ2, hydrazone model cmpd 2 Kenno: 4.2 -> 2.4 CG2N2 CG2R61 CG2R61 CG2R61 3.1000 2 180.00 ! BAMI, benzamidinium; default parameter; sz CG2N2 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! BAMI, benzamidinium; default parameter; sz CG2O1 CG2R61 CG2R61 CG2R61 3.1000 2 180.00 ! 3NAP, nicotinamide Kenno: 1.0 -> 3.1 CG2O1 CG2R61 CG2R61 NG2R60 5.00 2 180.00 ! 3NAP, nicotinamide CG2O1 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! 3NAP, nicotinamide Kenno: 4.2 -> 2.4 CG2O1 CG2R61 CG2R61 HGR62 2.4000 2 180.00 ! 3NAP, nicotinamide Kenno: 4.2 -> 2.4 CG2O2 CG2R61 CG2R61 CG2R61 3.1000 2 180.00 ! ZOIC, benzoic acid, MBOA, methylbenzoate; default parameter; kevo & jal CG2O2 CG2R61 CG2R61 NG2R60 1.0000 2 180.00 ! from CG2O4 CG2R61 CG2R61 NG2R60, penalty= 1.5 JJJ CG2O2 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! ZOIC, benzoic acid, MBOA, methylbenzoate; default parameter; kevo & jal CG2O2 CG2R61 CG2R61 HGR62 2.4000 2 180.00 ! from CG2O2 CG2R61 CG2R61 HGR61, penalty= 1 JJJ CG2O3 CG2R61 CG2R61 CG2R61 3.1000 2 180.00 ! BIPHENYL ANALOGS, peml CG2O3 CG2R61 CG2R61 CG311 2.4000 2 180.00 ! from CG331 CG2R61 CG2R61 NG2S1, PENALTY= 48.5 CYF CG2O3 CG2R61 CG2R61 NG2R60 1.00 2 180.00 ! PYRIDINE pyridine, yin CG2O3 CG2R61 CG2R61 NG2S1 2.4000 2 180.00 ! 2XBD, Gamma 2-carboxy phenyl GA CDCA amide, corrected by kevo CG2O3 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! PYRIDINE aminopyridine Kenno: 4.2 -> 2.4 CG2O3 CG2R61 CG2R61 HGR62 2.4000 2 180.00 ! PYRIDINE aminopyridine Kenno: 4.2 -> 2.4 CG2O4 CG2R61 CG2R61 CG2R61 3.1000 2 180.00 ! 3ALP, nicotinaldehyde (PYRIDINE pyr-aldehyde) unmodified, yin CG2O4 CG2R61 CG2R61 NG2R60 1.00 2 180.00 ! 3ALP, nicotinaldehyde (PYRIDINE pyr-aldehyde) unmodified, yin CG2O4 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! 3ALP, nicotinaldehyde (PYRIDINE pyr-aldehyde) Kenno: 4.2 -> 2.4 unmodified CG2O4 CG2R61 CG2R61 HGR62 2.4000 2 180.00 ! 3ALP, nicotinaldehyde (PYRIDINE pyr-aldehyde) Kenno: 4.2 -> 2.4 unmodified CG2O5 CG2R61 CG2R61 CG2R61 3.1000 2 180.00 ! BIPHENYL ANALOGS unmodified, peml CG2O5 CG2R61 CG2R61 NG2R60 5.00 2 180.00 ! 3ACP, 3-acetylpyridine unmodified CG2O5 CG2R61 CG2R61 NG2S3 1.2928 2 180.00 ! KYN, by ac_aa CG2O5 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! 3ACP, 3-acetylpyridine reset to default by kevo; verified by mcs CG2O5 CG2R61 CG2R61 HGR62 2.4000 2 180.00 ! 3ACP, 3-acetylpyridine reset to default by kevo; verified by mcs CG2R53 CG2R61 CG2R61 CG2R61 3.00 2 180.00 ! 2PTZ model for D3R, xxwy CG2R53 CG2R61 CG2R61 HGR61 2.00 2 180.00 ! 2PTZ model for D3R, xxwy CG2R61 CG2R61 CG2R61 CG2R61 3.1000 2 180.00 ! PROT JES 8/25/89 CG2R61 CG2R61 CG2R61 CG2R62 0.5000 2 180.00 ! RIN, coumarin, isg CG2R61 CG2R61 CG2R61 CG2R63 3.2000 2 180.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg CG2R61 CG2R61 CG2R61 CG2R64 3.1000 2 180.00 ! 18NFD, 1,8-naphthyridine, erh CG2R61 CG2R61 CG2R61 CG2R66 3.1000 2 180.00 ! NAMODEL difluorotoluene CG2R61 CG2R61 CG2R61 CG2R67 3.1000 2 180.00 ! BIPHENYL ANALOGS, peml CG2R61 CG2R61 CG2R61 CG2RC0 3.00 2 180.00 ! INDO/TRP CG2R61 CG2R61 CG2R61 CG301 3.1000 2 180.00 ! from CG2R61 CG2R61 CG2R61 CG311, PENALTY= 1.2 TBP4 CG2R61 CG2R61 CG2R61 CG302 3.1000 2 180.00 ! from CG2R61 CG2R61 CG2R61 CG312, PENALTY= 2 TFG2 TFG3 TFG4 CG2R61 CG2R61 CG2R61 CG311 3.1000 2 180.00 ! NAMODEL difluorotoluene CG2R61 CG2R61 CG2R61 CG312 3.1000 2 180.00 ! BDFP, BDFD, Difuorobenzylphosphonate CG2R61 CG2R61 CG2R61 CG321 3.1000 2 180.00 ! PROT JES 8/25/89 toluene and ethylbenzene CG2R61 CG2R61 CG2R61 CG324 3.1000 2 180.00 ! BPIP, N-Benzyl PIP, cacha CG2R61 CG2R61 CG2R61 CG331 3.1000 2 180.00 ! PROT toluene, adm jr., 3/7/92 CG2R61 CG2R61 CG2R61 NG2D1 2.7214 2 180.00 ! ABNB, amide base, sr CG2R61 CG2R61 CG2R61 NG2O1 2.00 2 180.00 ! NITB, nitrobenzene CG2R61 CG2R61 CG2R61 NG2R51 5.00 2 180.00 ! D3R set1 scaffold 1, xxwy CG2R61 CG2R61 CG2R61 NG2R60 1.2000 2 180.00 ! PYR1, pyridine, yin CG2R61 CG2R61 CG2R61 NG2R61 3.7000 2 180.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg CG2R61 CG2R61 CG2R61 NG2R62 1.2000 2 180.00 ! PYRD, pyridazine (also applies to PYRM, pyrimidine); from PYR1, pyridine, yin; adm CG2R61 CG2R61 CG2R61 NG2RC0 1.5000 2 180.00 ! INDZ, indolizine, kevo CG2R61 CG2R61 CG2R61 NG2S0 3.1000 2 180.00 ! dmpu, yxu, RNA, fentanyl, Lesnik et al, 2020 CG2R61 CG2R61 CG2R61 NG2S1 3.1000 2 180.00 ! RETINOL PACP CG2R61 CG2R61 CG2R61 NG2S3 5.00 2 180.00 ! PYRIDINE aminopyridine, yin CG2R61 CG2R61 CG2R61 NG301 1.4000 2 180.00 ! DMAN, N,N-dimethylaniline, kevo CG2R61 CG2R61 CG2R61 NG311 3.1000 2 180.00 ! FEOZ, phenoxazine, erh based on PROT toluene, adm jr., 3/7/92 CG2R61 CG2R61 CG2R61 NG3N1 3.1000 2 180.00 ! PHHZ, phenylhydrazine, ed; reset to default param by kevo CG2R61 CG2R61 CG2R61 OG301 3.1000 2 180.00 ! BIPHENYL ANALOGS, peml CG2R61 CG2R61 CG2R61 OG303 3.1000 2 180.00 ! PROTNA phenol phosphate, 6/94, adm jr. CG2R61 CG2R61 CG2R61 OG311 3.1000 2 180.00 ! PYRIDINE phenol, yin CG2R61 CG2R61 CG2R61 OG312 3.1000 2 180.00 ! PROT adm jr. 8/27/91, phenoxide CG2R61 CG2R61 CG2R61 OG3R60 3.1000 2 180.00 ! FEOZ, phenoxazine, erh based on PROT toluene, adm jr., 3/7/92 CG2R61 CG2R61 CG2R61 SG311 4.5000 2 180.00 ! FETZ, phenothiazine, erh based on toluene, adm jr., 3/7/92 CG2R61 CG2R61 CG2R61 SG3O1 3.1000 2 180.00 ! based on toluene, adm jr., 3/7/92 CG2R61 CG2R61 CG2R61 SG3O2 3.00 2 180.00 ! BSAM, benzenesulfonamide and other sulfonamides, xxwy CG2R61 CG2R61 CG2R61 CLGR1 3.00 2 180.00 ! CHLB, chlorobenzene CG2R61 CG2R61 CG2R61 BRGR1 3.00 2 180.00 ! BROB, bromobenzene CG2R61 CG2R61 CG2R61 IGR1 2.1000 2 180.00 ! IODB, iodobenzene CG2R61 CG2R61 CG2R61 BG201 1.4000 2 180.00 ! BORB,BONB,BNNB Boronic acid, sr CG2R61 CG2R61 CG2R61 HGR61 4.2000 2 180.00 ! PROT JES 8/25/89 benzene CG2R61 CG2R61 CG2R61 HGR62 4.2000 2 180.00 ! BROB, bromobenzene CG2R62 CG2R61 CG2R61 HGR61 4.2000 2 180.00 ! RIN, coumarin, isg CG2R63 CG2R61 CG2R61 NG2R61 0.5000 2 180.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg CG2R63 CG2R61 CG2R61 NG2R62 1.2000 2 180.00 ! 43HSPY, 4(3H)-pyrimidinethione; from CG2R64 CG2R61 CG2R61 NG2R62; isg CG2R63 CG2R61 CG2R61 HGR61 1.00 2 180.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg CG2R63 CG2R61 CG2R61 HGR62 0.5000 2 180.00 ! URA24S, 2,4(1H,3H)-pyrimidinedithione; from CG2R64 CG2R61 CG2R61 HGR62; isg CG2R64 CG2R61 CG2R61 CG331 3.1000 2 180.00 ! 2A46PD, 2-Amino-4,6-dimethyl-pyridine CDCA conjugate, cacha CG2R64 CG2R61 CG2R61 NG2P1 3.1000 2 180.00 ! K2C, yxu, 16/7,13, RNA CG2R64 CG2R61 CG2R61 NG2R61 6.00 2 180.00 ! 2SC, from NA36, RNA CG2R64 CG2R61 CG2R61 NG2R62 1.2000 2 180.00 ! PTID, pteridine, erh CG2R64 CG2R61 CG2R61 HGR61 1.00 2 180.00 ! 18NFD, 1,8-naphthyridine, erh CG2R64 CG2R61 CG2R61 HGR62 0.5000 2 180.00 ! PTID, pteridine, erh CG2R66 CG2R61 CG2R61 CG2RC0 3.1000 2 180.00 ! from CG2R61 CG2R61 CG2R61 CG2R66, PENALTY= 1.5 FT6 FTR CG2R66 CG2R61 CG2R61 CG321 3.1000 2 180.00 ! from CG2R61 CG2R61 CG2R61 CG321, PENALTY= 1.5 F2F WFP YOF CG2R66 CG2R61 CG2R61 CG331 3.1000 2 180.00 ! sidechai , from CG2R61 CG2R61 CG2R61 CG331, penalty= 1.5 F2F YOF CG2R66 CG2R61 CG2R61 NG2S1 3.1000 2 180.00 ! 3FBD, 3-fluoroanilide patch. Kenno: copied from RETINOL PACP while retrofitting CG2R66 ==> re-optimize CG2R66 CG2R61 CG2R61 HGR61 4.2000 2 180.00 ! NAMODEL difluorotoluene CG2R67 CG2R61 CG2R61 HGR61 4.2000 2 180.00 ! BIPHENYL ANALOGS, peml CG2RC0 CG2R61 CG2R61 CG331 3.1000 2 180.00 ! from CG2R61 CG2R61 CG2R61 CG331, PENALTY= 1.5 MTR5 MTR6 CG2RC0 CG2R61 CG2R61 NG2S3 5.0000 2 180.00 ! from CG2R61 CG2R61 CG2R61 NG2S3, PENALTY= 1.5 TQQ TTQ CG2RC0 CG2R61 CG2R61 NG3N1 3.1000 2 180.00 ! from CG2R61 CG2R61 CG2R61 NG3N1, PENALTY= 1.5 TRW CG2RC0 CG2R61 CG2R61 OG301 3.1000 2 180.00 ! from CG2R61 CG2R61 CG2R61 OG301, PENALTY= 1.5 MOT5 CG2RC0 CG2R61 CG2R61 OG311 3.1000 2 180.00 ! from CG2R61 CG2R61 CG2R61 OG311, PENALTY= 1.5 HRP TRX CG2RC0 CG2R61 CG2R61 CLGR1 3.0000 2 180.00 ! from CG2R61 CG2R61 CG2R61 CLGR1, PENALTY= 1.5 6CW CG2RC0 CG2R61 CG2R61 BRGR1 3.1000 2 180.00 ! drug design project, xxwy CG2RC0 CG2R61 CG2R61 HGR61 3.00 2 180.00 ! INDO/TRP CG2RC0 CG2R61 CG2R61 HGR62 2.4000 2 180.00 ! drug design project, xxwy CG301 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! from CG311 CG2R61 CG2R61 HGR61, PENALTY= 1.2 TBP4 CG302 CG2R61 CG2R61 CG321 1.9764 2 180.00 ! from CG302 CG2R61 CG2R61 CG331, TFP2 CG302 CG2R61 CG2R61 CG331 1.9764 2 180.00 ! TFG2, by ac_aa CG302 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! from CG312 CG2R61 CG2R61 HGR61, PENALTY= 2 TFG2 TFG3 TFG4 CG311 CG2R61 CG2R61 OG311 2.4000 2 180.00 ! FBIB, Fatty Binding Inhibitior B, cacha Kenno: 4.2 -> 2.4 CG311 CG2R61 CG2R61 OG3R60 2.4000 2 180.00 ! from CG331 CG2R61 CG2R61 OG301, PENALTY= 8 CYF CG311 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! NAMODEL difluorotoluene Kenno: 4.2 -> 2.4 CG311 CG2R61 CG2R61 HGR62 2.4000 2 180.00 ! from CG321 CG2R61 CG2R61 HGR62, PENALTY= 0.6 OMY CG312 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! BDFP, BDFD, Difuorobenzylphosphonate Kenno: 4.2 -> 2.4 CG321 CG2R61 CG2R61 CG331 2.4000 2 180.00 ! from CG331 CG2R61 CG2R61 CG331, PENALTY= 0.9 MPH2 CG321 CG2R61 CG2R61 NG2R60 1.00 2 180.00 ! PYRIDINE 3-ethylpyridine, yin CG321 CG2R61 CG2R61 OG311 2.4000 2 180.00 ! from CG311 CG2R61 CG2R61 OG311, PENALTY= 0.6 OTYR TYQ CG321 CG2R61 CG2R61 CLGR1 3.5661 2 180.00 ! CP24, by ac_aa CG321 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! PROT JES 8/25/89 toluene and ethylbenzene Kenno: 4.2 -> 2.4 CG321 CG2R61 CG2R61 HGR62 2.4000 2 180.00 ! PROT JES 8/25/89 toluene and ethylbenzene Kenno: 4.2 -> 2.4 CG324 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! BPIP, N-Benzyl PIP, cacha Kenno: 4.2 -> 2.4 CG331 CG2R61 CG2R61 CG331 2.4000 2 180.00 ! OXYL, o-xylene, kevo for gsk/ibm CG331 CG2R61 CG2R61 NG2O1 3.0482 2 180.00 ! PRV, by ac_aa CG331 CG2R61 CG2R61 NG2R60 1.00 2 180.00 ! PYRIDINE 3-methylpyridine, yin CG331 CG2R61 CG2R61 NG2S1 2.4000 2 180.00 ! 3A2MPD, 3-amino-2-methyl-pyridine CDCA conjugate, corrected by kevo CG331 CG2R61 CG2R61 OG301 2.4000 2 180.00 ! FBID, Fatty acid Binding protein Inhibitor D, cacha Kenno: 4.2 -> 2.4 CG331 CG2R61 CG2R61 OG311 2.4000 2 180.00 ! FBIA, Fatty Binding Inhibitior B, cacha Kenno: 4.2 -> 2.4 CG331 CG2R61 CG2R61 CLGR1 3.5700 2 180.00 ! CPG2, by ac_aa CG331 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! PROT toluene, adm jr., 3/7/92 Kenno: 4.2 -> 2.4 CG331 CG2R61 CG2R61 HGR62 2.4000 2 180.00 ! PROT toluene, adm jr., 3/7/92 Kenno: 4.2 -> 2.4 NG2D1 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! ABNB, amide base, sr NG2O1 CG2R61 CG2R61 OG311 1.5846 2 180.00 ! NIY, by ac_aa NG2O1 CG2R61 CG2R61 HGR61 1.00 2 180.00 ! NITB, nitrobenzene NG2P1 CG2R61 CG2R61 HGR61 3.4000 2 180.00 ! K2C, yxu, 16/7,13, RNA NG2R51 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! D3R set1 scaffold 1, xxwy NG2R60 CG2R61 CG2R61 NG2R60 0.9000 2 180.00 ! PYZN, pyrazine NG2R60 CG2R61 CG2R61 NG2R61 1.93 2 180.0 ! flavin NG2R60 CG2R61 CG2R61 NG2R62 3.00 2 180.00 ! PTID, pteridine, erh NG2R60 CG2R61 CG2R61 NG2S1 5.00 2 180.00 ! 3AMP, 3-Amino pyridine, cacha NG2R60 CG2R61 CG2R61 NG2S3 5.00 2 180.00 ! PYRIDINE aminopyridine, yin NG2R60 CG2R61 CG2R61 OG311 1.00 2 180.00 ! PYRIDINE 3-hydroxypyridine Kenno: 0.0 (unlikely) -> 1.0 from 3-methylpyridine, yin NG2R60 CG2R61 CG2R61 BRGR1 3.00 2 180.00 ! 3A5BPD, Gamma-3-Amino-5-bromo Pyridine GA CDCA Amide, cacha NG2R60 CG2R61 CG2R61 HGR61 2.8000 2 180.00 ! PYRIDINE pyridine, yin NG2R60 CG2R61 CG2R61 HGR62 6.00 2 180.00 ! PYZN, pyrazine NG2R61 CG2R61 CG2R61 HGR61 0.8000 2 180.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg (may need to be re-evaluated; ideally re-check INDZ with molvib_energy script and also look at URA2S molvib) NG2R61 CG2R61 CG2R61 HGR62 0.8000 2 180.00 ! URA24S, 2,4(1H,3H)-pyrimidinedithione; from NG2RC0 CG2R61 CG2R61 HGR61; isg (may need to be re-evaluated; ideally re-check INDZ with molvib_energy script and also look at URA2S molvib) NG2R62 CG2R61 CG2R61 NG2R62 0.5000 2 180.00 ! TRIB, triazine124 NG2R62 CG2R61 CG2R61 HGR61 2.8000 2 180.00 ! PYRD, pyridazine NG2R62 CG2R61 CG2R61 HGR62 6.00 2 180.00 ! TRIB, triazine124 NG2RC0 CG2R61 CG2R61 HGR61 0.8000 2 180.00 ! INDZ, indolizine, kevo NG2S0 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! DMPU, from NG2S1 CG2R61 CG2R61 HGR61, yxu, RNA NG2S1 CG2R61 CG2R61 OG301 2.4000 2 180.00 ! 2AMFD, Gamma 2-amino phenyl methyl ether, corrected by kevo NG2S1 CG2R61 CG2R61 OG311 2.4000 2 180.00 ! 2AMF, 2-acetamide phenol, cacha Kenno: 4.2 -> 2.4 NG2S1 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! RETINOL PACP Kenno: 4.2 -> 2.4 NG2S1 CG2R61 CG2R61 HGR62 2.4000 2 180.00 ! 3AMP, 3-Amino pyridine, cacha Kenno: 4.2 -> 2.4 NG2S3 CG2R61 CG2R61 NG2S3 3.1000 2 180.00 ! PYRIDINE diaminopyridine. Kenno: Change to 2.4 ??? NG2S3 CG2R61 CG2R61 OG311 2.4000 2 180.00 ! from NG2S1 CG2R61 CG2R61 OG311, PENALTY= 9 TTQ TY2 TYQ NG2S3 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! PYRIDINE aminopyridine Kenno: 4.2 -> 2.4 NG2S3 CG2R61 CG2R61 HGR62 2.4000 2 180.00 ! PYRIDINE aminopyridine Kenno: 4.2 -> 2.4 NG301 CG2R61 CG2R61 NG311 2.44 2 180.00 ! flavin NG301 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! DMAN, N,N-dimethylaniline; from NG311 CG2R61 CG2R61 HGR61; sc NG311 CG2R61 CG2R61 OG3R60 2.5800 2 180.00 ! FEOZ, phenoxazine fit_dihedral, erh NG311 CG2R61 CG2R61 SG311 3.5700 2 180.00 ! FETZ, phenothiazine fit_dihedral, erh NG311 CG2R61 CG2R61 SG3O2 2.4000 2 180.00 ! OBTZ, sulfonamide heterocycle in drug HCTZ, xxwy NG311 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! FEOZ, phenoxazine, erh NG3N1 CG2R61 CG2R61 OG311 2.5800 2 180.00 ! from NG311 CG2R61 CG2R61 OG3R60, PENALTY= 10 TRW NG3N1 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! PHHZ, phenylhydrazine, ed; reset to default param by kevo OG301 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! BIPHENYL ANALOGS, peml. Kenno: 4.2 -> 2.4 OG303 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! PROTNA phenol phosphate, 6/94, adm jr. Kenno: 4.2 -> 2.4 OG311 CG2R61 CG2R61 OG311 3.3808 2 180.00 ! DAH, by ac_aa OG311 CG2R61 CG2R61 CLGR1 3.5698 2 180.00 ! OMY, by ac_aa OG311 CG2R61 CG2R61 BRGR1 3.1171 2 180.00 ! DBY, by ac_aa OG311 CG2R61 CG2R61 IGR1 2.7975 2 180.00 ! Lanl2DZ IYR, by ac_aa OG311 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! PROT JES 8/25/89 phenol Kenno: 4.2 -> 2.4 OG311 CG2R61 CG2R61 HGR62 2.4000 2 180.00 ! PROT JES 8/25/89 phenol Kenno: 4.2 -> 2.4 OG312 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! PROT adm jr. 8/27/91, phenoxide Kenno: 4.2 -> 2.4 OG3R60 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! FEOZ, phenoxazine, erh SG311 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! FETZ, phenothiazine, erh based on toluene, adm jr., 3/7/92 Kenno: 4.2 -> 2.4 SG3O1 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! based on toluene, adm jr., 3/7/92 Kenno: 4.2 -> 2.4 SG3O2 CG2R61 CG2R61 HGR61 2.1000 2 180.00 ! BSAM, benzenesulfonamide and other sulfonamides, xxwy CLGR1 CG2R61 CG2R61 CLGR1 2.4000 2 180.00 ! 12DCB, 1,2,dichlorobenzene, (CG331 CG2R61 CG2R61 CG311), isg/fylin CLGR1 CG2R61 CG2R61 HGR62 3.00 2 180.00 ! CHLB, chlorobenzene BRGR1 CG2R61 CG2R61 BRGR1 2.4000 2 180.00 ! 12DBB, 1,2,dibromobenzene, (CG331 CG2R61 CG2R61 CG311), isg/fylin BRGR1 CG2R61 CG2R61 HGR62 3.00 2 180.00 ! BROB, bromobenzene IGR1 CG2R61 CG2R61 IGR1 2.4000 2 180.00 ! 12DIB, 1,2,diiodobenzene, (CG331 CG2R61 CG2R61 CG311), isg/fylin IGR1 CG2R61 CG2R61 HGR62 3.00 2 180.00 ! IODB, iodobenzene BG201 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! BORB,BONB,BNNB Boronic acid, sr HGR61 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! PROT JES 8/25/89 benzene HGR61 CG2R61 CG2R61 HGR62 2.4000 2 180.00 ! BROB, bromobenzene HGR62 CG2R61 CG2R61 HGR62 2.4000 2 180.00 ! TRIB, triazine124 CG2R61 CG2R61 CG2R62 CG2R62 0.5000 2 180.00 ! RIN, coumarin, isg CG2R61 CG2R61 CG2R62 CG2R63 3.1000 2 180.00 ! YTHY, 2,4(1H,3H)-quinazolinedione, isg CG2R61 CG2R61 CG2R62 NG2R61 7.00 2 180.00 ! YTHY, 2,4(1H,3H)-quinazolinedione, isg CG2R61 CG2R61 CG2R62 NG2R62 1.2000 2 180.00 ! TC243C, 4(3H)-quinazolinone, isg CG2R61 CG2R61 CG2R62 OG3R60 3.1000 2 180.00 ! RIN, coumarin, isg HGR61 CG2R61 CG2R62 CG2R62 3.1000 2 180.00 ! RIN, coumarin, isg HGR61 CG2R61 CG2R62 CG2R63 1.00 2 180.00 ! YTHY, 2,4(1H,3H)-quinazolinedione, isg HGR61 CG2R61 CG2R62 NG2R61 0.4000 2 180.00 ! YTHY, 2,4(1H,3H)-quinazolinedione, isg HGR61 CG2R61 CG2R62 NG2R62 2.8000 2 180.00 ! TC243C, 4(3H)-quinazolinone, isg HGR61 CG2R61 CG2R62 OG3R60 2.4000 2 180.00 ! RIN, coumarin, isg CG2R61 CG2R61 CG2R63 NG2R61 0.5000 2 180.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg CG2R61 CG2R61 CG2R63 NG2R67 0.5000 2 180.00 ! 43PPY, 3-phenyl-4(3H)-pyrimidinone; from CG2R61 CG2R61 CG2R63 NG2R61, YTS2; isg CG2R61 CG2R61 CG2R63 SG2D1 4.5000 2 180.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg HGR62 CG2R61 CG2R63 NG2R61 1.00 2 180.00 ! URA24S, 2,4(1H,3H)-pyrimidinedithione; from HGR62 CG2R62 CG2R63 NG2R61; isg HGR62 CG2R61 CG2R63 NG2R67 1.00 2 180.00 ! 3PH24S, 2,3-dihydro-3-phenyl-2-thioxo-4(1H)pyrimidinethione; from HGR62 CG2R62 CG2R63 NG2R61, NA; isg HGR62 CG2R61 CG2R63 SG2D1 2.4000 2 180.00 ! URA24S, 2,4(1H,3H)-pyrimidinedithione; from SG311 CG2R61 CG2R61 HGR61; isg CG2O1 CG2R61 CG2R64 NG2D1 1.15 2 180.00 ! flavin CG2O1 CG2R61 CG2R64 NG2R61 0.13 2 180.00 ! flavin CG2R61 CG2R61 CG2R64 NG2D1 3.00 2 180.00 ! K2Cn, from 3MCn, yxu, RNA CG2R61 CG2R61 CG2R64 NG2P1 2.8000 2 180.00 ! K2C, yxu, 16/7,13, RNA CG2R61 CG2R61 CG2R64 NG2R51 4.00 2 180.00 ! PIPA model for D3R, xxwy CG2R61 CG2R61 CG2R64 NG2R60 1.2000 2 180.00 ! 2AMP, 2-amino pyridine, from PYR1, pyridine, kevo CG2R61 CG2R61 CG2R64 NG2R62 1.2000 2 180.00 ! 18NFD, 1,8-naphthyridine, from PYR1, pyridine, erh CG2R61 CG2R61 CG2R64 NG2S1 3.1000 2 180.00 ! 2AMP, 2-amino pyridine, from PACP, p-acetamide-phenol, pyridine, kevo CG2R61 CG2R61 CG2R64 NG2S3 2.00 2 180.00 ! yxu KEVO: exocyclic N in 2SC planar, issue with CGenFF atom types?, RNA CG2R61 CG2R61 CG2R64 NG311 3.1000 2 180.00 ! bepa, from CG2R61 CG2R61 CG2R61 NG311, not optimized, yxu, RNA NG2R60 CG2R61 CG2R64 NG2D1 0.00 2 0.00 ! flavin NG2R60 CG2R61 CG2R64 NG2R61 0.36 2 0.00 ! flavin NG2R60 CG2R61 CG2R64 NG2R62 1.5000 2 0.00 ! PTID, pteridine, erh OG311 CG2R61 CG2R64 NG2R60 3.1000 2 180.00 ! 2A3HPD, cacha OG311 CG2R61 CG2R64 NG2S1 2.4000 2 180.00 ! 2A3HPD, cacha HGR61 CG2R61 CG2R64 NG2D1 1.00 2 180.00 ! K2Cn, from 3MCn, yxu, RNA HGR61 CG2R61 CG2R64 NG2P1 2.6000 2 180.00 ! K2C, yxu, 16/7,13, RNA HGR61 CG2R61 CG2R64 NG2R51 1.5000 2 180.00 ! PIPA model for D3R, xxwy HGR61 CG2R61 CG2R64 NG2R60 2.8000 2 180.00 ! 2AMP, 2-amino pyridine, from PYR1, pyridine, kevo HGR61 CG2R61 CG2R64 NG2R62 3.4000 2 180.00 ! K2Cn, from NA36, yxu, RNA HGR61 CG2R61 CG2R64 NG2S1 2.4000 2 180.00 ! 2AMP, 2-amino pyridine, default parameter by analogy to PACP, kevo HGR61 CG2R61 CG2R64 NG311 2.4000 2 180.00 ! bepa, from NG311 CG2R61 CG2R61 HGR61, not optimized, yxu, RNA HGR62 CG2R61 CG2R64 NG2R62 3.4000 2 180.00 ! 2SC, from NA36, RNA HGR62 CG2R61 CG2R64 NG2S3 2.00 2 180.00 ! 2SC, from NA36, RNA CG2R61 CG2R61 CG2R66 CG2R61 3.1000 2 180.00 ! NAMODEL difluorotoluene CG2R61 CG2R61 CG2R66 CG2R66 3.1000 2 180.00 ! from CG2R61 CG2R61 CG2R66 CG2R61, PENALTY= 1.5 F2F CG2R61 CG2R61 CG2R66 CG2R67 3.1000 2 180.00 ! PYO2F , from CG2R61 CG2R61 CG2R66 CG2R61, penalty= 0.5 CG2R61 CG2R61 CG2R66 CG2RC0 3.1000 2 180.00 ! from CG2R61 CG2R61 CG2R66 CG2R61, PENALTY= 1.5 4FW CG2R61 CG2R61 CG2R66 FGR1 4.5000 2 180.00 ! NAMODEL difluorotoluene CG2R66 CG2R61 CG2R66 CG2R61 3.1000 2 180.00 ! NAMODEL difluorotoluene CG2R66 CG2R61 CG2R66 CG2R66 3.1000 2 180.00 ! from CG2R66 CG2R61 CG2R66 CG2R61, PENALTY= 1.5 PF5 CG2R66 CG2R61 CG2R66 FGR1 4.5000 2 180.00 ! NAMODEL difluorotoluene CG2RC0 CG2R61 CG2R66 CG2R61 3.1000 2 180.00 ! from CG2R61 CG2R61 CG2R66 CG2R61, PENALTY= 1.5 FT6 FTR CG2RC0 CG2R61 CG2R66 FGR1 4.5000 2 180.00 ! from CG2R61 CG2R61 CG2R66 FGR1, PENALTY= 1.5 FT6 FTR CG321 CG2R61 CG2R66 CG2R61 3.1000 2 180.00 ! from CG331 CG2R61 CG2R66 CG2R61, PENALTY= 0.9 FPH2 CG321 CG2R61 CG2R66 CG2R66 3.1000 2 180.00 ! from CG331 CG2R61 CG2R66 CG2R61, PENALTY= 2.4 PF5 CG321 CG2R61 CG2R66 FGR1 4.5000 2 180.00 ! from CG331 CG2R61 CG2R66 FGR1, PENALTY= 0.9 FPH2 PF5 CG331 CG2R61 CG2R66 CG2R61 3.1000 2 180.00 ! NAMODEL difluorotoluene CG331 CG2R61 CG2R66 CG2R66 3.1000 2 180.00 ! sidechai , from CG331 CG2R61 CG2R66 CG2R61, penalty= 1.5 PF5 CG331 CG2R61 CG2R66 FGR1 4.5000 2 180.00 ! NAMODEL difluorotoluene NG2R60 CG2R61 CG2R66 CG2R61 1.2000 2 180.00 ! 3FLP, 3-fluoropyridine. Kenno: copied from pyridine while retrofitting CG2R66 ==> re-optimize NG2R60 CG2R61 CG2R66 FGR1 3.1000 2 180.00 ! PYRIDINE fluoropyridine, yin NG2S1 CG2R61 CG2R66 CG2R61 3.1000 2 180.00 ! 2FBD, 2-fluoroanilide patch. Kenno: copied from RETINOL PACP while retrofitting CG2R66 ==> re-optimize NG2S1 CG2R61 CG2R66 FGR1 2.4000 2 180.00 ! 2FBD, Gamma 2-Fluoro amino benzene glutamic acid CDCA amide, cacha Kenno: 3.1 -> 2.4 OG311 CG2R61 CG2R66 CG2R61 3.1000 2 180.00 ! from CG2R61 CG2R61 CG2R61 OG311, PENALTY= 5 YOF OG311 CG2R61 CG2R66 FGR1 4.0896 2 180.00 ! YOF, by ac_aa HGR62 CG2R61 CG2R66 CG2R61 4.2000 2 180.00 ! NAMODEL difluorotoluene HGR62 CG2R61 CG2R66 CG2R66 4.2000 2 180.00 ! from HGR62 CG2R61 CG2R66 CG2R61, PENALTY= 1.5 F2F HGR62 CG2R61 CG2R66 CG2R67 4.2000 2 180.00 ! PYO2F , from HGR62 CG2R61 CG2R66 CG2R61, penalty= 0.5 HGR62 CG2R61 CG2R66 CG2RC0 4.2000 2 180.00 ! from HGR62 CG2R61 CG2R66 CG2R61, PENALTY= 1.5 4FW HGR62 CG2R61 CG2R66 FGR1 2.4000 2 180.00 ! NAMODEL difluorotoluene CG2R61 CG2R61 CG2R67 CG2R61 3.1000 2 180.00 ! BIPHENYL ANALOGS, peml CG2R61 CG2R61 CG2R67 CG2R66 3.1000 2 180.00 ! PYO2F , from CG2R61 CG2R61 CG2R67 CG2R61, penalty= 1.5 CG2R61 CG2R61 CG2R67 CG2R67 3.1000 2 180.00 ! BIPHENYL ANALOGS, peml CG2R61 CG2R61 CG2R67 CG2RC0 0.2500 2 180.00 ! CRBZ, carbazole, erh CG2R61 CG2R61 CG2R67 NG2R60 1.2000 2 180.00 ! 22BPY, 2,2'-bipyridine, from CG2R61 CG2R61 CG2R61 NG2R60, kevo CG2R61 CG2R61 CG2R67 NG2R67 3.1000 2 180.00 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone; from CG2R61 CG2R61 CG2R61 CG2R61; isg NG2R60 CG2R61 CG2R67 CG2R61 1.2000 2 180.00 ! 3PHP, 3-phenyl-pyridine; Kenno: 3.1 -> 1.2 from PYRIDINE pyridine, yin NG2R60 CG2R61 CG2R67 CG2R67 1.00 2 180.00 ! 3PHP, 3-phenyl-pyridine, Kenno: 3.1 -> 1.0 from 3-methylpyridine, yin HGR61 CG2R61 CG2R67 CG2R61 4.2000 2 180.00 ! BIPHENYL ANALOGS, peml HGR61 CG2R61 CG2R67 CG2R66 4.2000 2 180.00 ! PYO2F , from HGR61 CG2R61 CG2R67 CG2R61, penalty= 1.5 HGR61 CG2R61 CG2R67 CG2R67 4.2000 2 180.00 ! BIPHENYL ANALOGS, peml HGR61 CG2R61 CG2R67 CG2RC0 3.00 2 180.00 ! CRBZ, carbazole, erh HGR61 CG2R61 CG2R67 NG2R60 2.8000 2 180.00 ! 22BPY, 2,2'-bipyridine, from NG2R60 CG2R61 CG2R61 HGR61, kevo HGR61 CG2R61 CG2R67 NG2R67 2.8000 2 180.00 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone; from NG2R60 CG2R61 CG2R61 HGR61; isg HGR62 CG2R61 CG2R67 CG2R61 4.2000 2 180.00 ! BIPHENYL ANALOGS, peml HGR62 CG2R61 CG2R67 CG2R67 4.2000 2 180.00 ! BIPHENYL ANALOGS, peml CG2O1 CG2R61 CG2RC0 CG2RC0 3.1000 2 180.00 ! HDZ2, hydrazone model cmpd 2 CG2O1 CG2R61 CG2RC0 NG2R51 2.8000 2 180.00 ! HDZ2, hydrazone model cmpd 2 CG2R61 CG2R61 CG2RC0 CG25C1 3.00 2 180.00 ! MEOI, methyleneoxindole, kevo & xxwy CG2R61 CG2R61 CG2RC0 CG25C2 3.00 2 180.00 ! MEOI, methyleneoxindole, kevo & xxwy CG2R61 CG2R61 CG2RC0 CG2R51 4.00 2 180.00 ! INDO/TRP CG2R61 CG2R61 CG2RC0 CG2R52 1.5000 2 180.00 ! INDA, 1H-indazole, kevo CG2R61 CG2R61 CG2RC0 CG2R67 0.2500 2 180.00 ! CRBZ, carbazole, erh CG2R61 CG2R61 CG2RC0 CG2RC0 3.00 2 180.00 ! INDO/TRP CG2R61 CG2R61 CG2RC0 CG3C50 0.00 2 180.00 ! MSCH model for D3R, xxwy CG2R61 CG2R61 CG2RC0 CG3C52 0.00 2 180.00 ! 3HIN, 3H-indole, kevo CG2R61 CG2R61 CG2RC0 NG2R50 1.5000 2 180.00 ! ZIMI, benzimidazole, kevo CG2R61 CG2R61 CG2RC0 NG2R51 3.00 2 180.00 ! INDO/TRP CG2R61 CG2R61 CG2RC0 NG2R53 3.00 2 180.00 ! MSCH model for D3R, xxwy CG2R61 CG2R61 CG2RC0 NG2RC0 3.5000 2 180.00 ! INDZ, indolizine, kevo CG2R61 CG2R61 CG2RC0 NG3C51 6.00 2 180.00 ! INDI, indoline, kevo CG2R61 CG2R61 CG2RC0 OG2R50 0.00 2 180.00 ! ZFUR, benzofuran, kevo CG2R61 CG2R61 CG2RC0 OG3C51 2.00 2 180.00 ! ZDOL, 1,3-benzodioxole, pram & oashi CG2R61 CG2R61 CG2RC0 SG2R50 0.00 2 180.00 ! ZTHP, benzothiophene, kevo CG2R61 CG2R61 CG2RC0 BG201 0.8911 2 180.00 ! BICB,BINB Boronic acid, sr CG2R66 CG2R61 CG2RC0 CG2R51 4.0000 2 180.00 ! from CG2R61 CG2R61 CG2RC0 CG2R51, PENALTY= 1.5 FTR CG2R66 CG2R61 CG2RC0 CG2RC0 3.0000 2 180.00 ! from CG2R61 CG2R61 CG2RC0 CG2RC0, PENALTY= 1.5 FT6 FTR CG2R66 CG2R61 CG2RC0 NG2R51 3.0000 2 180.00 ! from CG2R61 CG2R61 CG2RC0 NG2R51, PENALTY= 1.5 FT6 NG2R62 CG2R61 CG2RC0 CG2R51 2.2000 2 180.00 ! ampu, not optimized, yxu, RNA NG2R62 CG2R61 CG2RC0 CG2RC0 2.2000 2 180.00 ! PUR9, purine(N9H), kevo NG2R62 CG2R61 CG2RC0 NG2R50 0.00 2 180.00 ! PUR9, purine(N9H), kevo NG2R62 CG2R61 CG2RC0 NG2R51 0.00 2 180.00 ! PUR7, purine(N7H), kevo NG2R62 CG2R61 CG2RC0 NG2R52 0.00 2 180.00 ! 7MGe, from NG2R62 CG2R61 CG2RC0 NG2R50, not optimized, yxu, RNA NG2S3 CG2R61 CG2RC0 CG2R51 1.1583 2 180.00 ! 4IN, by ac_aa NG2S3 CG2R61 CG2RC0 CG2RC0 1.4990 2 180.00 ! 4IN, by ac_aa OG311 CG2R61 CG2RC0 CG2R51 1.4371 2 180.00 ! 4HT, by ac_aa OG311 CG2R61 CG2RC0 CG2RC0 3.1000 2 180.00 ! 7MGe, from CG2R61 CG2R61 CG2R61 OG311, not optimized, yxu, RNA OG311 CG2R61 CG2RC0 NG2R50 1.00 2 180.00 ! GENO, from NG2R60 CG2R61 CG2R61 OG311, not optimized, yxu, RNA OG311 CG2R61 CG2RC0 NG2R51 1.9094 2 180.00 ! 0AF, by ac_aa OG311 CG2R61 CG2RC0 NG2R52 2.4000 2 180.00 ! 7MGe, from NG2S1 CG2R61 CG2R61 OG311, not optimized, yxu, RNA CLGR1 CG2R61 CG2RC0 CG2RC0 3.0514 2 180.00 ! CTE, by ac_aa CLGR1 CG2R61 CG2RC0 NG2R51 1.8277 2 180.00 ! CTE, by ac_aa HGR61 CG2R61 CG2RC0 CG25C1 3.00 2 180.00 ! MEOI, methyleneoxindole, kevo & xxwy HGR61 CG2R61 CG2RC0 CG25C2 3.00 2 180.00 ! MEOI, methyleneoxindole, kevo & xxwy HGR61 CG2R61 CG2RC0 CG2R51 4.00 2 180.00 ! INDO/TRP HGR61 CG2R61 CG2RC0 CG2R52 0.00 2 180.00 ! INDA, 1H-indazole, kevo HGR61 CG2R61 CG2RC0 CG2R67 3.00 2 180.00 ! CRBZ, carbazole, erh HGR61 CG2R61 CG2RC0 CG2RC0 3.00 2 180.00 ! INDO/TRP HGR61 CG2R61 CG2RC0 CG3C50 0.00 2 180.00 ! MSCH model for D3R, xxwy HGR61 CG2R61 CG2RC0 CG3C52 0.00 2 180.00 ! 3HIN, 3H-indole, kevo HGR61 CG2R61 CG2RC0 NG2R50 0.8000 2 180.00 ! ZIMI, benzimidazole, kevo HGR61 CG2R61 CG2RC0 NG2R51 3.00 2 180.00 ! INDO/TRP HGR61 CG2R61 CG2RC0 NG2R53 0.00 2 180.00 ! MSCH model for D3R, xxwy HGR61 CG2R61 CG2RC0 NG2RC0 0.00 2 180.00 ! INDZ, indolizine, kevo HGR61 CG2R61 CG2RC0 NG3C51 0.00 2 180.00 ! INDI, indoline, kevo HGR61 CG2R61 CG2RC0 OG2R50 0.00 2 180.00 ! ZFUR, benzofuran, kevo HGR61 CG2R61 CG2RC0 OG3C51 2.4000 2 180.00 ! ZDOL, 1,3-benzodioxole, pram & oashi HGR61 CG2R61 CG2RC0 SG2R50 0.00 2 180.00 ! ZTHP, benzothiophene, kevo HGR61 CG2R61 CG2RC0 BG201 0.00 2 180.00 ! BICB,BINB Boronic acid, sr HGR62 CG2R61 CG2RC0 CG25C1 2.4000 2 180.00 ! drug design project, xxwy HGR62 CG2R61 CG2RC0 CG25C2 2.4000 2 180.00 ! drug design project, xxwy HGR62 CG2R61 CG2RC0 CG2R51 4.00 2 180.00 ! ampu, from HGR61 CG2R61 CG2RC0 CG2R51, yxu, RNA HGR62 CG2R61 CG2RC0 CG2RC0 4.2000 2 180.00 ! PUR7, purine(N7H); PUR9, purine(N9H), kevo HGR62 CG2R61 CG2RC0 NG2R50 1.00 2 180.00 ! PUR9, purine(N9H), kevo HGR62 CG2R61 CG2RC0 NG2R51 0.00 2 180.00 ! PUR7, purine(N7H), kevo CG2R61 CG2R61 CG301 CG331 0.2300 2 180.00 ! from CG2R61 CG2R61 CG311 CG331, PENALTY= 8 TBP4 CG2R61 CG2R61 CG302 FGA3 0.3000 2 0.00 ! from CG2R61 CG2R61 CG312 FGA2, PENALTY= 6.1 TFG2 TFG3 TFG4 CG2R61 CG2R61 CG311 CG2O2 0.2000 2 0.00 ! cmbz, yxu, corrected 1/2015, RNA CG2R61 CG2R61 CG311 CG2O3 0.2300 2 180.00 ! FBIF, Fatty acid Binding protein Inhibitor F, cacha CG2R61 CG2R61 CG311 CG2R61 0.2300 2 180.00 ! from CG2R61 CG2R61 CG321 CG2R61, PENALTY= 4 2GX CYF DIPH CG2R61 CG2R61 CG311 CG321 0.2300 2 180.00 ! Slack parameter from difluorotoluene picked up by FBIC ==> RE-OPTIMIZE !!! CG2R61 CG2R61 CG311 CG331 0.2300 2 180.00 ! FBIB, Fatty Binding Inhibitior B, cacha CG2R61 CG2R61 CG311 OG311 0.7000 2 180.00 ! bzha & cmbz, yxu, corrected 1/2015, RNA CG2R61 CG2R61 CG311 HGA1 0.1000 6 180.00 ! NAMODEL difluorotoluene CG2R61 CG2R61 CG312 PG1 0.1500 2 180.00 ! BDFP, Difuorobenzylphosphonate \ re-optimize? CG2R61 CG2R61 CG312 PG2 0.1500 2 180.00 ! BDFD, Difuorobenzylphosphonate / re-optimize? CG2R61 CG2R61 CG312 FGA2 0.3000 2 0.00 ! BDFP, BDFD, Difuorobenzylphosphonate CG2R61 CG2R61 CG321 CG1N1 0.3900 2 180.00 ! cybz, yxu, RNA CG2R61 CG2R61 CG321 CG1N1 0.0400 4 0.00 ! cybz, yxu, RNA CG2R61 CG2R61 CG321 CG2O1 0.1000 2 0.00 ! acbz, from mebz, yxu, RNA CG2R61 CG2R61 CG321 CG2O2 0.1000 2 0.00 ! mebz, yxu, RNA CG2R61 CG2R61 CG321 CG2O3 0.1000 4 0.00 ! bzac, yxu, RNA CG2R61 CG2R61 CG321 CG2R51 0.2300 2 180.00 ! from CG2R61 CG2R61 CG321 CG2R61, PENALTY= 8.5 C12 CG2R61 CG2R61 CG321 CG2R61 0.2300 2 180.00 ! PYRIDINE pyr-CH2C6H5, yin CG2R61 CG2R61 CG321 CG311 0.2300 2 180.00 ! PROT ethylbenzene ethyl rotation, adm jr. 3/7/92 CG2R61 CG2R61 CG321 CG314 0.2300 2 180.00 ! PROT ethylbenzene ethyl rotation, adm jr. 3/7/92 CG2R61 CG2R61 CG321 CG321 0.2300 2 180.00 ! PROT ethylbenzene ethyl rotation, adm jr. 3/7/92 CG2R61 CG2R61 CG321 CG324 0.6500 2 180.00 ! fentanyl, Lesnik et al, 2020 CG2R61 CG2R61 CG321 CG331 0.2300 2 180.00 ! PROT ethylbenzene ethyl rotation, adm jr. 3/7/92 CG2R61 CG2R61 CG321 NG2S1 0.1190 2 0.00 ! NZAD, N-benzylacetamide, isg CG2R61 CG2R61 CG321 NG2S1 0.1320 4 180.00 ! NZAD, N-benzylacetamide, isg CG2R61 CG2R61 CG321 NG2S1 0.0130 6 180.00 ! NZAD, N-benzylacetamide, isg CG2R61 CG2R61 CG321 NG311 1.00 2 180.00 ! ambz, yxu, RNA CG2R61 CG2R61 CG321 OG302 0.00 2 0.00 ! ABGA, ALPHA BENZYL GLU ACID CDCA AMIDE, cacha CG2R61 CG2R61 CG321 OG303 0.0000 2 0.00 ! from CG2R61 CG2R61 CG321 OG302, PENALTY= 2.5 IT1 LLP LLPP CG2R61 CG2R61 CG321 OG311 0.00 2 0.00 ! 3CAP, carbinol-pyridine (PYRIDINE pyr-CH2OH), yin CG2R61 CG2R61 CG321 PG1 0.2000 2 180.00 ! BDFP, Benzylphosphonate \ re-optimize? CG2R61 CG2R61 CG321 PG2 0.2000 2 180.00 ! BDFD, Benzylphosphonate / re-optimize? CG2R61 CG2R61 CG321 SG311 0.1198 2 180.00 ! BCS, by ac_aa CG2R61 CG2R61 CG321 SG3O2 5.9515 1 180.00 ! SEB, by ac_aa CG2R61 CG2R61 CG321 SG3O2 0.3425 2 0.00 ! SEB, by ac_aa CG2R61 CG2R61 CG321 SG3O2 2.1021 3 180.00 ! SEB, by ac_aa CG2R61 CG2R61 CG321 HGA2 0.0020 6 0.00 ! PROT toluene, adm jr., 3/7/92 CG2R66 CG2R61 CG321 CG331 0.2300 2 180.00 ! from CG2R61 CG2R61 CG321 CG331, penalty= 1.5 FPH2 CG2R66 CG2R61 CG321 HGA2 0.0020 6 0.00 ! from CG2R61 CG2R61 CG321 HGA2, PENALTY= 1.5 FPH2 PF5 NG2R60 CG2R61 CG321 CG321 0.2300 2 180.00 ! 2AEPD, 2-ethylamino-pyridine CDCA conjugate, corrected by kevo NG2R60 CG2R61 CG321 CG331 0.2300 2 180.00 ! from NG2R60 CG2R61 CG321 CG321, penalty= 0.9 PYR2 NG2R60 CG2R61 CG321 HGA2 0.0020 6 0.00 ! 2AEPD, 2-ethylamino-pyridine CDCA conjugate, corrected by kevo CG2R61 CG2R61 CG324 NG3P1 0.1500 2 180.00 ! BPIP, N-Benzyl PIP, cacha CG2R61 CG2R61 CG324 NG3P2 0.2000 2 0.00 ! bzma, yxu 4/16,14, RNA CG2R61 CG2R61 CG324 NG3P3 0.3300 2 0.00 ! 4FBA, optimized using CCCN mp2 scan, pram CG2R61 CG2R61 CG324 HGA2 0.00 2 0.00 ! BPIP, N-Benzyl PIP, cacha CG2R61 CG2R61 CG331 HGA3 0.0020 6 0.00 ! PYRIDINE toluene Kenno: 180 -> 0 CG2R66 CG2R61 CG331 HGA3 0.0020 6 0.00 ! PYRIDINE toluene Kenno: 180 -> 0 NG2R60 CG2R61 CG331 HGA3 0.0030 6 180.00 ! 3A2MPD, 3-amino-2-methyl-pyridine CDCA conjugate, cacha CG2R61 CG2R61 NG2D1 CG2O1 3.7993 1 0.00 ! ABNB, amide base, sr CG2R61 CG2R61 NG2D1 CG2O1 3.2897 2 180.00 ! ABNB, amide base, sr CG2R61 CG2R61 NG2D1 CG2O1 1.3384 3 0.00 ! ABNB, amide base, sr CG2R61 CG2R61 NG2D1 CG2O1 0.2200 4 0.00 ! ABNB, amide base, sr CG2R61 CG2R61 NG2D1 CG2O1 0.5549 5 180.00 ! ABNB, amide base, sr CG2R61 CG2R61 NG2D1 CG2O1 0.3579 6 180.00 ! ABNB, amide base, sr CG2R61 CG2R61 NG2D1 NG2D1 2.7000 2 180.00 ! (E)-1,2-di-p-tolyldiazene (fdmab, trans), Klaja et al., 2020 CG2R61 CG2R61 NG2D1 NG2D1 0.2500 4 0.00 ! (E)-1,2-di-p-tolyldiazene (fdmab, trans), Klaja et al., 2020 CG2R61 CG2R61 NG2O1 OG2N1 0.9000 2 180.00 ! NITB, nitrobenzene CG2R61 CG2R61 NG2P1 CG2R64 0.6000 2 180.00 ! K2C, yxu, 16/7,13, RNA CG2R61 CG2R61 NG2P1 CG334 0.4000 2 180.00 ! ncyp, yxu, RNA CG2R61 CG2R61 NG2P1 HGP2 0.00 2 180.00 ! ncyp, yxu, RNA HGR62 CG2R61 NG2P1 CG2R64 4.00 2 180.00 ! K2C, yxu, RNA HGR62 CG2R61 NG2P1 CG334 2.7000 2 180.00 ! ncyp, yxu, RNA HGR62 CG2R61 NG2P1 HGP2 0.00 2 180.00 ! ncyp, yxu, RNA CG2R61 CG2R61 NG2R51 CG2R51 0.2000 1 0.00 ! D3R set1 scaffold 1, xxwy CG2R61 CG2R61 NG2R51 CG2R51 1.1000 2 180.00 ! D3R set1 scaffold 1, xxwy CG2R61 CG2R61 NG2R51 CG2R51 0.6000 3 0.00 ! D3R set1 scaffold 1, xxwy CG2R61 CG2R61 NG2R51 NG2R50 1.00 2 180.00 ! D3R set1 scaffold 1, xxwy CG2O1 CG2R61 NG2R60 CG2R61 8.44 2 180.00 ! flavin CG2O1 CG2R61 NG2R60 HGP1 2.07 2 180.00 ! flavin CG2R61 CG2R61 NG2R60 CG2R61 1.2000 2 180.00 ! PYRIDINE pyridine, yin CG2R61 CG2R61 NG2R60 CG2R64 1.2000 2 180.00 ! 2AMP, 2-amino pyridine, from PYR1, pyridine, kevo CG2R61 CG2R61 NG2R60 CG2R67 1.2000 2 180.00 ! 22BPY, 2,2'-bipyridine, from CG2R61 CG2R61 NG2R60 CG2R61, kevo CG2R61 CG2R61 NG2R60 HGP1 0.91 2 180.00 ! flavin CG2R64 CG2R61 NG2R60 CG2R61 2.2000 2 180.00 ! PTID, pteridine, erh CG2R64 CG2R61 NG2R60 HGP1 1.53 2 180.00 ! flavin CG2R66 CG2R61 NG2R60 CG2R61 1.2000 2 180.00 ! 3FLP, 3-fluoropyridine. Kenno: copied from pyridine while retrofitting CG2R66 ==> re-optimize CG2R67 CG2R61 NG2R60 CG2R61 1.2000 2 180.00 ! 3PHP, 3-phenyl-pyridine, yin CG321 CG2R61 NG2R60 CG2R61 3.1000 2 180.00 ! 2AEPD, 2-ethylamino-pyridine CDCA conjugate, cacha CG331 CG2R61 NG2R60 CG2R61 3.1000 2 180.00 ! 3A2MPD, 3-amino-2-methyl-pyridine CDCA conjugate, cacha CG331 CG2R61 NG2R60 CG2R64 3.1000 2 180.00 ! 2A46PD, 2-Amino-4,6-dimethyl-pyridine CDCA conjugate, cacha BRGR1 CG2R61 NG2R60 CG2R61 3.00 2 180.00 ! 3A6BPD, Gamma-3-Amino-6-bromo Pyridine GA CDCA Amide, cacha HGR62 CG2R61 NG2R60 CG2R61 5.8000 2 180.00 ! PYR1 pyridine, yin ! got overwritten with "slack parameter" during big renaming operation (par_cgenff_1e_unsorted). Restored to original from toppar_all22_prot_pyridines. HGR62 CG2R61 NG2R60 CG2R64 5.8000 2 180.00 ! 2AMP, 2-amino pyridine, from PYR1, pyridine, kevo HGR62 CG2R61 NG2R60 CG2R67 5.2500 2 180.00 ! 22BPY, 2,2'-bipyridine, kevo CG2R61 CG2R61 NG2R61 CG2R63 0.5000 2 180.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg CG2R61 CG2R61 NG2R61 CG2R64 0.03 2 180.00 ! flavin CG2R61 CG2R61 NG2R61 CG321 3.11 2 180.00 ! flavin CG2R61 CG2R61 NG2R61 CG331 2.23 2 180.00 ! flavin CG2R61 CG2R61 NG2R61 HGP1 1.00 2 180.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg HGR62 CG2R61 NG2R61 CG2R63 4.6000 2 180.00 ! URA24S, 2,4(1H,3H)-pyrimidinedithione; from HGR62 CG2R62 NG2R61 CG2R63; isg HGR62 CG2R61 NG2R61 CG2R64 4.6000 2 180.00 ! K2Cn, from HGR62 CG2R62 NG2R61 CG2R63, yxu, RNA HGR62 CG2R61 NG2R61 CG331 0.3000 2 180.00 ! 34c, yxu, RNA HGR62 CG2R61 NG2R61 HGP1 1.2000 2 180.00 ! URA24S, 2,4(1H,3H)-pyrimidinedithione; from HGR62 CG2R62 NG2R61 HGP1; isg CG2R61 CG2R61 NG2R62 CG2R64 2.00 2 180.00 ! PYRM, pyrimidine CG2R61 CG2R61 NG2R62 NG2R62 0.8000 2 180.00 ! PYRD, pyridazine CG2RC0 CG2R61 NG2R62 CG2R64 2.2000 2 180.00 ! PUR9, purine(N9H), kevo OG311 CG2R61 NG2R62 CG2R64 3.1000 2 180.00 ! 7MGe, from CG331 CG2R61 NG2R60 CG2R64, not optimized, yxu, RNA HGR62 CG2R61 NG2R62 CG2R64 7.3000 2 180.00 ! PYRM, pyrimidine HGR62 CG2R61 NG2R62 NG2R62 2.8000 2 180.00 ! PYRD, pyridazine CG2R61 CG2R61 NG2RC0 CG2R51 0.00 2 180.00 ! INDZ, indolizine, kevo CG2R61 CG2R61 NG2RC0 CG2RC0 0.5000 2 180.00 ! INDZ, indolizine, kevo HGR62 CG2R61 NG2RC0 CG2R51 0.00 2 180.00 ! INDZ, indolizine, kevo HGR62 CG2R61 NG2RC0 CG2RC0 1.9000 2 180.00 ! INDZ, indolizine, kevo CG2R61 CG2R61 NG2S0 CG2O1 1.2000 2 180.00 ! fentanyl, Lesnik et al, 2020 CG2R61 CG2R61 NG2S0 CG2O6 2.2000 2 180.00 ! dmpu, from m6pa, yxu, RNA CG2R61 CG2R61 NG2S0 CG311 1.9090 1 180.00 ! fentanyl, Lesnik et al, 2020 CG2R61 CG2R61 NG2S0 CG311 1.7260 2 180.00 ! fentanyl, Lesnik et al, 2020 CG2R61 CG2R61 NG2S0 CG331 2.2000 2 180.00 ! dmpu, from m6pa, yxu, RNA CG2R61 CG2R61 NG2S1 CG2O1 1.2000 2 180.00 ! RETINOL PACP CG2R61 CG2R61 NG2S1 CG2O6 1.2000 2 180.00 ! mpyu, yxu, 12/2015, RNA CG2R61 CG2R61 NG2S1 HGP1 0.5000 2 180.00 ! RETINOL PACP CG2R66 CG2R61 NG2S1 CG2O1 1.2000 2 180.00 ! 2FBD, 2-fluoroanilide patch. Kenno: copied from RETINOL PACP while retrofitting CG2R66 ==> re-optimize CG2R66 CG2R61 NG2S1 CG2O1 1.00 3 180.00 ! 2FBD, 2-fluoroanilide patch. Kenno: copied from RETINOL PACP while retrofitting CG2R66 ==> re-optimize CG2R66 CG2R61 NG2S1 HGP1 0.5000 2 180.00 ! 2FBD, 2-fluoroanilide patch. Kenno: copied from RETINOL PACP while retrofitting CG2R66 ==> re-optimize CG2R61 CG2R61 NG2S3 HGP4 1.3500 2 180.00 ! PYRIDINE aminopyridine. kevo: 1.80 --> 1.35 CG2RC0 CG2R61 NG2S3 HGP4 1.3500 2 180.00 ! from CG2R61 CG2R61 NG2S3 HGP4, PENALTY= 1.5 4IN CG2R61 CG2R61 NG301 CG2R64 0.74 2 0.00 ! flavin CG2R61 CG2R61 NG301 CG321 1.50 2 180.00 ! flavin CG2R61 CG2R61 NG301 CG321 0.15 4 0.00 ! flavin CG2R61 CG2R61 NG301 CG331 0.9600 2 180.00 ! DMAN, N,N-dimethylaniline, kevo CG2R61 CG2R61 NG301 CG331 0.1050 4 0.00 ! DMAN, N,N-dimethylaniline, kevo CG2R61 CG2R61 NG301 CG331 0.0350 6 180.00 ! DMAN, N,N-dimethylaniline, kevo CG2R61 CG2R61 NG311 CG2R61 0.4400 2 0.00 ! FEOZ, phenoxazine fit_dihedral, erh CG2R61 CG2R61 NG311 CG2R62 0.08 2 180.00 ! flavin CG2R61 CG2R61 NG311 CG321 1.2000 2 180.00 ! AOBT, acyclic model introduced for OBTZ to optimize related dihedrals, xxwy CG2R61 CG2R61 NG311 CG321 0.3000 4 0.00 ! AOBT, acyclic model introduced for OBTZ to optimize related dihedrals, xxwy CG2R61 CG2R61 NG311 SG3O2 0.2000 2 180.00 ! PMSM, N-phenylmethanesulfonamide; PBSM, N-phenylbenzenesulfonamide; xxwy CG2R61 CG2R61 NG311 HGP1 0.5000 2 180.00 ! PMSM, N-phenylmethanesulfonamide; PBSM, N-phenylbenzenesulfonamide; xxwy CG2R61 CG2R61 NG311 HGPAM1 0.3200 2 180.00 ! FEOZ, phenoxazine fit_dihedral, erh CG2R61 CG2R61 NG3N1 NG3N1 2.3700 2 180.00 ! PHHZ, phenylhydrazine, ed CG2R61 CG2R61 NG3N1 HGP1 0.00 2 0.00 ! PHHZ, phenylhydrazine, ed CG2R61 CG2R61 OG301 CG2R61 1.2000 2 180.00 ! BIPHENYL ANALOGS, peml CG2R61 CG2R61 OG301 CG321 1.6200 2 180.00 ! ETOB, Ethoxybenzene, cacha CG2R61 CG2R61 OG301 CG321 0.1900 4 180.00 ! ETOB, Ethoxybenzene, cacha CG2R61 CG2R61 OG301 CG331 1.5800 2 180.00 ! MEOB, Methoxybenzene update, yxu CG2R61 CG2R61 OG301 CG331 0.2000 4 180.00 ! MEOB, Methoxybenzene update, yxu CG2R61 CG2R61 OG303 PG1 1.4000 2 180.00 ! PROTNA phenol phosphate, 6/94, adm jr. CG2R61 CG2R61 OG303 SG3O1 0.5100 2 180.00 ! from CG2R61 CG2R61 OG303 SG3O2, PENALTY= 5 TYS CG2R61 CG2R61 OG303 SG3O1 0.1500 4 0.00 ! from CG2R61 CG2R61 OG303 SG3O2, PENALTY= 5 TYS CG2R61 CG2R61 OG303 SG3O2 0.5100 2 180.00 ! PMST, phenyl methanesulfonate, PSMT, phenyl sulfamate, xxwy CG2R61 CG2R61 OG303 SG3O2 0.1500 4 0.00 ! PMST, phenyl methanesulfonate, PSMT, phenyl sulfamate, xxwy CG2R61 CG2R61 OG311 HGP1 0.9900 2 180.00 ! PROT phenol OH rot bar, 3.37 kcal/mole, adm jr. 3/7/92 CG2R64 CG2R61 OG311 HGP1 0.9900 2 180.00 ! 2A3HPD, from PROT phenol, cacha CG2R66 CG2R61 OG311 HGP1 0.9900 2 180.00 ! from CG2R61 CG2R61 OG311 HGP1, PENALTY= 1.5 YOF CG2RC0 CG2R61 OG311 HGP1 0.9900 2 180.00 ! 7MGe, from CG2R61 CG2R61 OG311 HGP1, not optimized, yxu, RNA NG2R62 CG2R61 OG311 HGP1 0.9900 2 180.00 ! 7MGe, from CG2R61 CG2R61 OG311 HGP1, not optimized, yxu, RNA CG2R61 CG2R61 OG3R60 CG2R61 0.7600 2 0.00 ! FEOZ, phenoxazine fit_dihedral, erh CG2R61 CG2R61 SG311 CG2R61 1.7500 2 0.00 ! FETZ, phenothiazine fit_dihedral, erh CG2R61 CG2R61 SG3O1 OG2P1 0.0040 6 0.00 ! benzene sulfonic acid anion, og CG2R61 CG2R61 SG3O2 NG301 0.2200 2 0.00 ! D3R set1 scaffold 2, xxwy CG2R61 CG2R61 SG3O2 NG311 0.2200 2 0.00 ! MBSM, N-methylbenzenesulfonamide; PBSM, N-phenylbenzenesulfonamide; xxwy CG2R61 CG2R61 SG3O2 NG321 0.3500 2 0.00 ! BSAM, benzenesulfonamide, xxwy CG2R61 CG2R61 SG3O2 OG2P1 0.00 6 0.00 ! BSAM, benzenesulfonamide and other sulfonamides, xxwy CG2R61 CG2R61 BG201 OG2D2 0.9600 2 180.00 ! BONB,BNNB Boronic acid, sr CG2R61 CG2R61 BG201 OG2D2 0.1050 4 0.00 ! BONB,BNNB Boronic acid, sr CG2R61 CG2R61 BG201 OG2D2 0.0350 6 180.00 ! BONB,BNNB Boronic acid, sr CG2R61 CG2R61 BG201 OG311 0.9600 2 180.00 ! BORB,BONB Boronic acid, sr CG2R61 CG2R61 BG201 OG311 0.1050 4 0.00 ! BORB,BONB Boronic acid, sr CG2R61 CG2R61 BG201 OG311 0.0350 6 180.00 ! BORB,BONB Boronic acid, sr CG2O1 CG2R62 CG2R62 CG2R62 3.00 2 180.00 ! NA nad/ppi, jjp1/adm jr. 7/95 CG2O1 CG2R62 CG2R62 NG2R61 2.5000 2 180.00 ! NA ppi, jjp1/adm jr. 7/95 CG2O1 CG2R62 CG2R62 HGR63 1.00 2 180.00 ! NA nad/ppi, jjp1/adm jr. 7/95 CG2O4 CG2R62 CG2R62 NG2R61 2.5000 2 180.00 ! 5FC, yxu, RNA CG2O4 CG2R62 CG2R62 NG2R62 2.5000 2 180.00 ! 5fop, not optimized, yxu, RNA CG2O4 CG2R62 CG2R62 HGR62 2.8000 2 180.00 ! 5FC, yxu, RNA CG2R61 CG2R62 CG2R62 CG2R61 2.5000 2 180.00 ! RIN, coumarin, isg CG2R61 CG2R62 CG2R62 CG2R62 2.00 2 180.00 ! RIN, coumarin, isg CG2R61 CG2R62 CG2R62 CG2R63 3.7000 2 180.00 ! YTHY, 2,4(1H,3H)-quinazolinedione, isg CG2R61 CG2R62 CG2R62 NG2R61 3.5000 2 180.00 ! YTHY, 2,4(1H,3H)-quinazolinedione, isg CG2R61 CG2R62 CG2R62 NG2R62 3.1000 2 180.00 ! TC243C, 4(3H)-quinazolinone, isg CG2R61 CG2R62 CG2R62 OG3R60 3.9000 2 180.00 ! RIN, coumarin, isg CG2R61 CG2R62 CG2R62 HGR62 1.00 2 180.00 ! RIN, coumarin, isg CG2R62 CG2R62 CG2R62 CG2R62 6.00 2 180.00 ! NA nad/ppi, jjp1/adm jr. 7/95 CG2R62 CG2R62 CG2R62 CG2R63 3.00 2 180.00 ! 2PYO, 2-Pyridone, xxwy CG2R62 CG2R62 CG2R62 NG2R61 7.00 2 180.00 ! NA nad/ppi, jjp1/adm jr. 7/95 CG2R62 CG2R62 CG2R62 NG2R62 1.2000 2 180.00 ! 5FOP, PYRH; from CG2R61 CG2R61 CG2R61 NG2R62, PYRD, PYRM and CG2R61 CG2R61 CG2R61 NG2R60, PYR1; yxu CG2R62 CG2R62 CG2R62 NG2R67 3.5000 2 180.00 ! 1PH2PO, 1-phenyl-2(1H)-pyridinone; from CG2R61 CG2R62 CG2R62 NG2R61, YTHY; isg CG2R62 CG2R62 CG2R62 OG311 3.00 2 180.00 ! enoU, from NG2R61 CG2R62 CG2R62 OG311, yxu, RNA CG2R62 CG2R62 CG2R62 OG3R60 0.4000 2 180.00 ! RIN, coumarin, isg CG2R62 CG2R62 CG2R62 HGR62 1.00 2 180.00 ! 2PYO, 2-Pyridone, xxwy CG2R62 CG2R62 CG2R62 HGR63 1.00 2 180.00 ! NA bases CG2R63 CG2R62 CG2R62 CG2R67 3.7000 2 180.00 ! pyo3b , from CG2R61 CG2R62 CG2R62 CG2R63, penalty= 0.5 CG2R63 CG2R62 CG2R62 NG2R61 3.00 2 180.00 ! NA T CG2R63 CG2R62 CG2R62 NG2R62 0.5000 2 180.00 ! TC243C, 4(3H)-quinazolinone, isg CG2R63 CG2R62 CG2R62 NG2R67 3.00 2 180.00 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone; from CG2R63 CG2R62 CG2R62 NG2R61; isg CG2R63 CG2R62 CG2R62 HGR62 1.00 2 180.00 ! NA bases CG2R64 CG2R62 CG2R62 NG2R61 6.00 2 180.00 ! NA C CG2R64 CG2R62 CG2R62 HGR62 4.00 2 180.00 ! NA 5mc, adm jr. 9/9/93 CG2R67 CG2R62 CG2R62 NG2R61 3.5000 2 180.00 ! pyo2b , from CG2R61 CG2R62 CG2R62 NG2R61, penalty= 0.5 CG2R67 CG2R62 CG2R62 HGR62 1.00 2 180.00 ! pyo2b , from CG2R61 CG2R62 CG2R62 HGR62, penalty= 0.5 CG2R67 CG2R62 CG2R62 HGR63 1.00 2 180.00 ! PIUB , from CG2R61 CG2R62 CG2R62 HGR62, penalty= 1.5 CG311 CG2R62 CG2R62 NG2R61 4.00 2 180.00 ! CMU, from CG331 CG2R62 CG2R62 NG2R61, yxu, RNA CG311 CG2R62 CG2R62 HGR62 4.00 2 180.00 ! CMU, from CG331 CG2R62 CG2R62 HGR62, yxu, RNA CG321 CG2R62 CG2R62 NG2R61 4.00 2 180.00 ! 5CU, from CG331 CG2R62 CG2R62 NG2R61, yxu, RNA CG321 CG2R62 CG2R62 HGR62 4.00 2 180.00 ! 5CU, from CG331 CG2R62 CG2R62 HGR62, yxu, RNA CG324 CG2R62 CG2R62 NG2R61 3.2000 2 180.00 ! SAU, yxu, 21/2/14, RNA CG324 CG2R62 CG2R62 HGR62 5.4000 2 180.00 ! SAU, yxu, 21/2/14, RNA CG331 CG2R62 CG2R62 NG2R61 4.00 2 180.00 ! NA 5mc, adm jr. 9/9/93 CG331 CG2R62 CG2R62 NG2R62 9.00 2 180.00 ! 3PC, yxu, RNA CG331 CG2R62 CG2R62 HGR62 4.00 2 180.00 ! NA 5mc, adm jr. 9/9/93 NG2R61 CG2R62 CG2R62 OG301 1.6000 2 180.00 ! MOU, yxu, 21/2/14, RNA NG2R61 CG2R62 CG2R62 OG311 3.00 2 180.00 ! 5HU, yxu, RNA NG2R61 CG2R62 CG2R62 HGR62 3.4000 2 180.00 ! NA C NG2R61 CG2R62 CG2R62 HGR63 7.00 2 180.00 ! NA nad/ppi, jjp1/adm jr. 7/95 NG2R62 CG2R62 CG2R62 OG301 1.6000 2 180.00 ! enoU, from NG2R61 CG2R62 CG2R62 OG301, yxu, RNA NG2R62 CG2R62 CG2R62 HGR62 6.00 2 180.00 ! 43HPY, 4(3H)-pyrimidinone; from NG2R62 CG2R61 CG2R61 HGR62; isg NG2R62 CG2R62 CG2R62 HGR63 1.1000 2 180.00 ! PYRH ,6.00 2 180.00 ! from NG2R62 CG2R62 CG2R62 HGR62, penalty= 1 NG2R67 CG2R62 CG2R62 HGR62 3.4000 2 180.00 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone; from NG2R61 CG2R62 CG2R62 HGR62; isg OG301 CG2R62 CG2R62 OG311 0.00 2 180.00 ! enoU, from OG2D4 CG2R63 CG2R62 OG301, yxu, RNA OG301 CG2R62 CG2R62 HGR62 3.7000 2 180.00 ! MOU, yxu, 21/2/14, RNA OG311 CG2R62 CG2R62 HGR62 2.7000 2 180.00 ! 5HU, yxu, RNA HGR62 CG2R62 CG2R62 HGR62 3.00 2 180.00 ! NA U HGR63 CG2R62 CG2R62 HGR63 2.00 2 180.00 ! NA nad/ppi, jjp1/adm jr. 7/95 CG2R61 CG2R62 CG2R63 NG2R61 1.8000 2 180.00 ! YTHY, 2,4(1H,3H)-quinazolinedione, isg CG2R61 CG2R62 CG2R63 OG2D4 1.00 2 180.00 ! YTHY, 2,4(1H,3H)-quinazolinedione, isg CG2R61 CG2R62 CG2R63 SG2D1 4.5000 2 180.00 ! YT2S, 3,4-dihydro-4-thioxo-2(1H)-quinazolinone; from CG2R61 CG2R61 CG2R61 SG311, FETZ; isg CG2R62 CG2R62 CG2R63 CG2R62 1.6000 2 180.00 ! 4PYO, 4(1H)-pyridinone, isg CG2R62 CG2R62 CG2R63 NG2R61 1.8000 2 180.00 ! NA T CG2R62 CG2R62 CG2R63 NG2R62 0.8000 2 180.00 ! 1PC, yxu, RNA CG2R62 CG2R62 CG2R63 NG2R67 1.8000 2 180.00 ! 1PH2PO, 1-phenyl-2(1H)-pyridinone; from CG2R61 CG2R62 CG2R63 NG2R61, YTHY; isg CG2R62 CG2R62 CG2R63 OG2D4 1.00 2 180.00 ! NA bases CG2R62 CG2R62 CG2R63 OG3R60 0.4000 2 180.00 ! RIN, coumarin, isg CG2R62 CG2R62 CG2R63 SG2D1 4.5000 2 180.00 ! YT2S, 3,4-dihydro-4-thioxo-2(1H)-quinazolinone; from CG2R61 CG2R61 CG2R61 SG311, FETZ; isg CG2R64 CG2R62 CG2R63 NG2R61 1.40 2 180.00 ! flavin CG2R64 CG2R62 CG2R63 OG2D4 0.86 2 180.00 ! flavin CG2R67 CG2R62 CG2R63 NG2R61 1.8000 2 180.00 ! pyo2b , from CG2R61 CG2R62 CG2R63 NG2R61, penalty= 0.5 CG2R67 CG2R62 CG2R63 OG2D4 1.00 2 180.00 ! pyo2b , from CG2R61 CG2R62 CG2R63 OG2D4, penalty= 0.5 CG311 CG2R62 CG2R63 NG2R61 5.6000 2 180.00 ! CMU, from CG331 CG2R62 CG2R63 NG2R61, yxu, RNA CG311 CG2R62 CG2R63 OG2D4 0.00 2 180.00 ! CMU, yxu, RNA CG321 CG2R62 CG2R63 NG2R61 5.6000 2 180.00 ! 5CU, from CG331 CG2R62 CG2R63 NG2R61, yxu, RNA CG321 CG2R62 CG2R63 NG2R62 4.5000 2 180.00 ! GAU, from NG2R62 CG2R63 CG2R62 CG324, yxu, RNA CG321 CG2R62 CG2R63 OG2D4 1.00 2 180.00 ! 5CU, from OG2D4 CG2R63 CG2R62 CG331, yxu, RNA CG324 CG2R62 CG2R63 NG2R61 4.5000 2 180.00 ! SAU, yxu, 21/2/14, RNA CG324 CG2R62 CG2R63 NG2R62 4.5000 2 180.00 ! SAU, yxu, RNA CG324 CG2R62 CG2R63 OG2D4 0.00 2 180.00 ! SAU, yxu, 21/2/14, RNA CG331 CG2R62 CG2R63 NG2R61 5.6000 2 180.00 ! NA T CG331 CG2R62 CG2R63 NG2R62 9.00 2 180.00 ! 1PC, yxu, RNA CG331 CG2R62 CG2R63 OG2D4 1.00 2 180.00 ! NA bases NG311 CG2R62 CG2R63 NG2R61 4.00 2 180.00 ! flavin NG311 CG2R62 CG2R63 OG2D4 1.17 2 180.00 ! flavin OG301 CG2R62 CG2R63 NG2R61 2.5000 2 180.00 ! MOU, yxu, 21/2/14, RNA OG301 CG2R62 CG2R63 OG2D4 0.00 2 180.00 ! MOU, yxu, 21/2/14, RNA OG311 CG2R62 CG2R63 NG2R61 2.7000 2 180.00 ! 5HU, yxu, RNA OG311 CG2R62 CG2R63 OG2D4 0.00 2 180.00 ! 5HU, yxu, RNA HGR62 CG2R62 CG2R63 CG2R62 0.5000 2 180.00 ! 4PYO, 4(1H)-pyridinone, isg HGR62 CG2R62 CG2R63 NG2R61 1.00 2 180.00 ! NA bases HGR62 CG2R62 CG2R63 NG2R62 1.00 2 180.00 ! GAU, yxu, RNA HGR62 CG2R62 CG2R63 NG2R67 0.8000 2 180.00 ! 1PH2PO, 1-phenyl-2(1H)-pyridinone; from NG2R61 CG2R61 CG2R61 HGR61 , YTS2; isg HGR62 CG2R62 CG2R63 OG2D4 6.00 2 180.00 ! NA U HGR62 CG2R62 CG2R63 OG3R60 2.4000 2 180.00 ! RIN, coumarin, isg HGR62 CG2R62 CG2R63 SG2D1 2.4000 2 180.00 ! URA4S, 3,4-dihydro-4-thioxo-2(1H)-pyrimidinone; from SG311 CG2R61 CG2R61 HGR61; isg CG2O4 CG2R62 CG2R64 NG2R62 3.6000 2 180.00 ! 5FC, yxu, RNA CG2O4 CG2R62 CG2R64 NG2S3 1.5000 2 180.00 ! 5FC, yxu, RNA CG2R62 CG2R62 CG2R64 NG2D1 3.00 2 180.00 ! 3MCn, yxu, RNA CG2R62 CG2R62 CG2R64 NG2P1 0.6000 2 180.00 ! 3MC, yxu, RNA CG2R62 CG2R62 CG2R64 NG2R61 7.00 2 180.00 ! 3MCn, from CG2R62 CG2R62 CG2R62 NG2R61, yxu, RNA CG2R62 CG2R62 CG2R64 NG2R62 0.6000 2 180.00 ! NA C CG2R62 CG2R62 CG2R64 NG2S1 3.1000 2 180.00 ! 4AC, from CG2R61 CG2R61 CG2R64 NG2S1, yxu, RNA CG2R62 CG2R62 CG2R64 NG2S3 2.00 2 180.00 ! NA C CG2R62 CG2R62 CG2R64 NG301 3.1000 2 180.00 ! TMC, from 4MC, yxu CG2R62 CG2R62 CG2R64 NG311 3.1000 2 180.00 ! 4MC, yxu, RNA CG2R63 CG2R62 CG2R64 NG2R61 0.25 2 180.0 ! flavin CG2R63 CG2R62 CG2R64 NG2R62 1.02 2 180.0 ! flavin CG2R63 CG2R62 CG2R64 NG301 5.38 2 180.0 ! flavin CG321 CG2R62 CG2R64 NG2R62 1.00 2 180.00 ! HMC, yxu, RNA CG321 CG2R62 CG2R64 NG2S3 2.4000 2 180.00 ! HMC, yxu, RNA CG331 CG2R62 CG2R64 NG2P1 1.00 2 180.00 ! 5MCp, from HMC, yxu, RNA CG331 CG2R62 CG2R64 NG2R62 1.00 2 180.00 ! 5MC, from HMC, yxu, RNA CG331 CG2R62 CG2R64 NG2S3 2.4000 2 180.00 ! 5MC, from CG331 CG2R61 CG2R61 NG2S1, yxu, RNA NG311 CG2R62 CG2R64 NG2R61 4.76 2 180.0 ! flavin NG311 CG2R62 CG2R64 NG2R62 1.28 2 180.0 ! flavin NG311 CG2R62 CG2R64 NG301 3.05 2 180.0 ! flavin HGR62 CG2R62 CG2R64 NG2D1 1.00 2 180.00 ! 3MCn, yxu, RNA HGR62 CG2R62 CG2R64 NG2P1 1.00 2 180.00 ! 3MC, yxu, RNA HGR62 CG2R62 CG2R64 NG2R61 3.4000 2 180.00 ! 3MCn, from NG2R61 CG2R62 CG2R62 HGR62, yxu, RNA HGR62 CG2R62 CG2R64 NG2R62 3.4000 2 180.00 ! NA C HGR62 CG2R62 CG2R64 NG2S1 2.4000 2 180.00 ! 4AC, from HGR61 CG2R61 CG2R64 NG2S1, yxu, RNA HGR62 CG2R62 CG2R64 NG2S3 2.00 2 180.00 ! NA C HGR62 CG2R62 CG2R64 NG301 0.00 2 180.00 ! TMC, from 4MC, yxu HGR62 CG2R62 CG2R64 NG311 0.00 2 180.00 ! 4MC, yxu, RNA CG2R62 CG2R62 CG2R67 CG2R62 3.1000 2 180.00 ! pyo2b , from CG2R61 CG2R61 CG2R67 CG2R61, penalty= 6 CG2R62 CG2R62 CG2R67 CG2R67 3.1000 2 180.00 ! pyo2b , from CG2R61 CG2R61 CG2R67 CG2R67, penalty= 5.5 CG2R63 CG2R62 CG2R67 CG2R62 3.1000 2 180.00 ! pyo2b , from CG2R61 CG2R61 CG2R67 CG2R61, penalty= 8.5 CG2R63 CG2R62 CG2R67 CG2R67 3.1000 2 180.00 ! pyo2b , from CG2R61 CG2R61 CG2R67 CG2R67, penalty= 8 NG2R61 CG2R62 CG2R67 CG2R62 1.2000 2 180.00 ! pyo3b , from NG2R60 CG2R61 CG2R67 CG2R61, penalty= 27.5 NG2R61 CG2R62 CG2R67 CG2R67 1.00 2 180.00 ! pyo3b , from NG2R60 CG2R61 CG2R67 CG2R67, penalty= 27 NG2R62 CG2R62 CG2R67 CG2R62 1.2000 2 180.00 ! PYRF , from NG2R60 CG2R61 CG2R67 CG2R61, penalty= 6.5 NG2R62 CG2R62 CG2R67 CG2R67 1.00 2 180.00 ! PYRF , from NG2R60 CG2R61 CG2R67 CG2R67, penalty= 6 HGR62 CG2R62 CG2R67 CG2R62 4.2000 2 180.00 ! pyo2b , from HGR62 CG2R61 CG2R67 CG2R61, penalty= 5.5 HGR62 CG2R62 CG2R67 CG2R67 4.2000 2 180.00 ! pyo2b , from HGR62 CG2R61 CG2R67 CG2R67, penalty= 5 HGR63 CG2R62 CG2R67 CG2R62 4.2000 2 180.00 ! PIUB , from HGR62 CG2R61 CG2R67 CG2R61, penalty= 6.5 HGR63 CG2R62 CG2R67 CG2R67 4.2000 2 180.00 ! PIUB , from HGR62 CG2R61 CG2R67 CG2R67, penalty= 6 CG2R62 CG2R62 CG311 CG2O2 0.2000 2 0.00 ! CMU, from cmbz, yxu, RNA CG2R62 CG2R62 CG311 CG2O3 0.2300 2 180.00 ! HCU, from CG2R61 CG2R61 CG311 CG2O3, yxu, RNA CG2R62 CG2R62 CG311 CG331 0.4000 2 0.00 ! qhe, yxu, 7/5,13, RNA CG2R62 CG2R62 CG311 OG311 0.7000 2 180.00 ! CMU, from cmbz, yxu, RNA CG2R62 CG2R62 CG311 HGA1 0.1000 6 180.00 ! CMU, from CG2R61 CG2R61 CG311 HGA1 yxu, RNA CG2R63 CG2R62 CG311 CG2O2 0.2000 2 0.00 ! CMU, from cmbz, yxu, RNA CG2R63 CG2R62 CG311 CG2O3 0.2300 2 180.00 ! HCU, from CG2R61 CG2R61 CG311 CG2O3, yxu, RNA CG2R63 CG2R62 CG311 OG311 0.8000 1 180.00 ! CMU, (compensation for inner O8..O6 & H7O..O6), yxu, RNA CG2R63 CG2R62 CG311 HGA1 0.1000 6 180.00 ! CMU, yxu, RNA CG2R62 CG2R62 CG321 CG1N1 0.3900 2 180.00 ! CYU, from cybz, yxu, RNA CG2R62 CG2R62 CG321 CG1N1 0.0400 4 0.00 ! CYU, from cybz, yxu, RNA CG2R62 CG2R62 CG321 CG2O1 0.1000 2 0.00 ! BCU, from mebz, yxu, RNA CG2R62 CG2R62 CG321 CG2O2 0.1000 2 0.00 ! OCU, from mebz, yxu, RNA CG2R62 CG2R62 CG321 CG2O3 0.1000 4 0.00 ! 5CU, from bzac, yxu, RNA CG2R62 CG2R62 CG321 NG311 1.00 2 180.00 ! 5UHG, from ambz, yxu, RNA CG2R62 CG2R62 CG321 NG321 1.00 2 180.00 ! 5UNA, from ambz, yxu, RNA CG2R62 CG2R62 CG321 OG311 0.00 2 0.00 ! HMC, yxu, RNA CG2R62 CG2R62 CG321 HGA2 0.0600 4 0.00 ! 5CU, yxu, RNA CG2R63 CG2R62 CG321 CG1N1 0.3900 2 180.00 ! CYU, from cybz, yxu, RNA CG2R63 CG2R62 CG321 CG1N1 0.0400 4 0.00 ! CYU, from cybz, yxu, RNA CG2R63 CG2R62 CG321 CG2O1 0.1000 2 0.00 ! BCU, from mebz, yxu, RNA CG2R63 CG2R62 CG321 CG2O2 0.1000 2 0.00 ! OCU, from mebz, yxu, RNA CG2R63 CG2R62 CG321 CG2O3 0.1500 3 0.00 ! 5CU, (compensation for inner repulsion O8..O6), yxu, RNA CG2R63 CG2R62 CG321 CG2O3 0.1000 4 0.00 ! 5CU, yxu, RNA CG2R63 CG2R62 CG321 NG311 1.00 2 180.00 ! 5UHG, from ambz, yxu, RNA CG2R63 CG2R62 CG321 NG321 1.00 2 180.00 ! 5UNA, from ambz, yxu, RNA CG2R63 CG2R62 CG321 HGA2 0.0600 4 0.00 ! 5CU, yxu, RNA CG2R64 CG2R62 CG321 OG311 1.00 1 180.00 ! HMC, yxu, RNA CG2R64 CG2R62 CG321 OG311 1.00 2 0.00 ! HMC, yxu, RNA CG2R64 CG2R62 CG321 HGA2 0.8100 3 0.00 ! HMC, yxu, RNA CG2R62 CG2R62 CG324 NG3P2 0.2000 2 0.00 ! 5AU, from bzma, yxu, RNA CG2R62 CG2R62 CG324 NG3P3 0.5000 2 180.00 ! SAU, from bzam, yxu, RNA CG2R62 CG2R62 CG324 HGA2 0.0500 2 0.00 ! SAU, yxu, 21/2/14, RNA CG2R63 CG2R62 CG324 NG3P2 1.9000 1 180.00 ! 5AU, (compensation for inner H-bond N8-H..O6), yxu, RNA CG2R63 CG2R62 CG324 NG3P2 0.2000 2 0.00 ! 5AU, yxu, RNA CG2R63 CG2R62 CG324 NG3P3 0.7500 2 0.00 ! SAU, yxu, 21/2/14, RNA CG2R63 CG2R62 CG324 HGA2 0.5500 3 0.00 ! SAU, yxu, 21/2/14, RNA CG2R62 CG2R62 CG331 HGA3 0.4600 3 0.00 ! NA T CG2R63 CG2R62 CG331 HGA3 0.4600 3 0.00 ! NA T CG2R64 CG2R62 CG331 HGA3 0.4600 3 0.00 ! 5MC, from CG2R63 CG2R62 CG331 HGA3, yxu, RNA CG2R61 CG2R62 NG2R61 CG2R63 0.6000 2 180.00 ! YTHY, 2,4(1H,3H)-quinazolinedione, isg CG2R61 CG2R62 NG2R61 HGP1 1.00 2 180.00 ! YTHY, 2,4(1H,3H)-quinazolinedione, isg CG2R62 CG2R62 NG2R61 CG2R62 4.00 2 180.00 ! NA nad/ppi, jjp1/adm jr. 7/95 CG2R62 CG2R62 NG2R61 CG2R63 0.6000 2 180.00 ! NA C CG2R62 CG2R62 NG2R61 CG2R64 0.8000 2 180.00 ! 1PC, yxu, RNA CG2R62 CG2R62 NG2R61 CG331 11.00 2 180.00 ! 1MTH, 1-Methyl-Thymine, kevo for gsk/ibm CG2R62 CG2R62 NG2R61 CG3C51 11.00 2 180.00 ! NA, glycosyl linkage CG2R62 CG2R62 NG2R61 CG3C53 11.00 2 180.00 ! NA, glycosyl linkage CG2R62 CG2R62 NG2R61 CG3RC1 1.00 2 180.00 ! NA bases CG2R62 CG2R62 NG2R61 HGP1 1.00 2 180.00 ! NA base CG2R62 CG2R62 NG2R61 HGP2 1.00 2 180.00 ! NA base CG2R67 CG2R62 NG2R61 CG2R62 4.00 2 180.00 ! PYRF , from CG2R62 CG2R62 NG2R61 CG2R62, penalty= 1.5 CG2R67 CG2R62 NG2R61 CG2R63 0.6000 2 180.00 ! pyo3b , from CG2R61 CG2R62 NG2R61 CG2R63, penalty= 0.5 CG2R67 CG2R62 NG2R61 HGP1 1.00 2 180.00 ! pyo3b , from CG2R61 CG2R62 NG2R61 HGP1, penalty= 0.5 CG2R67 CG2R62 NG2R61 HGP2 1.00 2 180.00 ! PYRF , from CG2R62 CG2R62 NG2R61 HGP2, penalty= 1.5 NG2R62 CG2R62 NG2R61 CG2R62 0.1500 2 180.00 ! PYRH ,0.2000 2 180.00 ! from NG2R62 CG2R64 NG2R61 CG2R63, penalty= 17 NG2R62 CG2R62 NG2R61 HGP2 3.2000 2 180.00 ! PYRH ,3.6000 2 180.00 ! from NG2R62 CG2R64 NG2R61 HGP1, penalty= 18 HGR62 CG2R62 NG2R61 CG2R62 5.6000 2 180.00 ! 4PYO, 4(1H)-pyridinone, isg HGR62 CG2R62 NG2R61 CG2R63 4.6000 2 180.00 ! NA C HGR62 CG2R62 NG2R61 CG2R64 4.8000 2 180.00 ! 1PC, from HGR62 CG2R62 NG2R61 CG2R63, yxu, RNA HGR62 CG2R62 NG2R61 CG331 0.3000 2 180.00 ! 1MTH, 1-Methyl-Thymine, kevo for gsk/ibm HGR62 CG2R62 NG2R61 CG3C51 0.3000 2 180.00 ! NA, glycosyl linkage HGR62 CG2R62 NG2R61 CG3RC1 1.00 2 180.00 ! NA bases HGR62 CG2R62 NG2R61 HGP1 1.2000 2 180.00 ! adjusted for 2PYO,URAC,4PYO, kevo,isg,xxwy 8/13 HGR63 CG2R62 NG2R61 CG2R62 7.00 2 180.00 ! NA nad/ppi, jjp1/adm jr. 7/95 HGR63 CG2R62 NG2R61 CG3C53 1.00 2 180.00 ! NA base HGR63 CG2R62 NG2R61 HGP2 3.00 2 180.00 ! NA nad/ppi, jjp1/adm jr. 7/95 CG2R61 CG2R62 NG2R62 CG2R64 2.00 2 180.00 ! TC243C, 4(3H)-quinazolinone, isg CG2R62 CG2R62 NG2R62 CG2R62 2.7000 2 180.00 ! PYRH ,0.5000 2 180.00 ! from CG2R62 CG2R62 NG2R62 CG2R64, penalty= 2.5 CG2R62 CG2R62 NG2R62 CG2R63 2.00 2 180.00 ! 5fop, from CG2R61 CG2R61 NG2R62 CG2R64, not optimized, yxu, RNA CG2R62 CG2R62 NG2R62 CG2R64 0.5000 2 180.00 ! TC243C, 4(3H)-quinazolinone, isg CG2R67 CG2R62 NG2R62 CG2R62 2.00 2 180.00 ! PYRF , from CG2R61 CG2R62 NG2R62 CG2R64, penalty= 3 NG2R61 CG2R62 NG2R62 CG2R62 3.00 2 180.00 ! PYRH ,4.00 2 180.00 ! from NG2R61 CG2R64 NG2R62 CG2R62, penalty= 15 OG311 CG2R62 NG2R62 CG2R63 3.00 2 180.00 ! enoU, from NG2R61 CG2R62 CG2R62 OG311, yxu, RNA HGR62 CG2R62 NG2R62 CG2R63 7.3000 2 180.00 ! 5fop, from HGR62 CG2R61 NG2R62 CG2R64, not optimized, yxu, RNA HGR62 CG2R62 NG2R62 CG2R64 7.3000 2 180.00 ! 43HPY, 4(3H)-pyrimidinone; from HGR62 CG2R61 NG2R62 CG2R64; isg HGR63 CG2R62 NG2R62 CG2R62 7.4000 2 180.00 ! PYRH ,7.3000 2 180.00 ! from HGR62 CG2R62 NG2R62 CG2R64, penalty= 3.5 CG2R62 CG2R62 NG2R67 CG2R62 4.00 2 180.00 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone; from CG2R62 CG2R62 NG2R61 CG2R62; isg CG2R62 CG2R62 NG2R67 CG2R63 0.6000 2 180.00 ! 1PH2PO, 1-phenyl-2(1H)-pyridinone; from CG2R62 CG2R62 NG2R61 CG2R63, NA; isg CG2R62 CG2R62 NG2R67 CG2R67 4.00 2 180.00 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone; from CG2R62 CG2R62 NG2R61 CG2R62; isg HGR62 CG2R62 NG2R67 CG2R62 2.8000 2 180.00 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone; from NG2R60 CG2R61 CG2R61 HGR61; isg HGR62 CG2R62 NG2R67 CG2R63 4.6000 2 180.00 ! 1PH2PO, 1-phenyl-2(1H)-pyridinone; from HGR62 CG2R62 NG2R61 CG2R63, NA; isg HGR62 CG2R62 NG2R67 CG2R67 1.00 2 180.00 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone; from CG2R62 CG2R62 CG2R62 HGR62; isg CG2R63 CG2R62 NG311 CG2R61 0.01 2 0.0 ! flavin CG2R63 CG2R62 NG311 HGPAM1 1.29 2 180.0 ! flavin CG2R64 CG2R62 NG311 CG2R61 0.03 2 180.0 ! flavin CG2R64 CG2R62 NG311 HGPAM1 1.00 2 180.0 ! flavin CG2R62 CG2R62 OG301 CG321 1.5800 2 180.00 ! OAU, from bzmo, yxu, RNA CG2R62 CG2R62 OG301 CG321 0.2000 4 180.00 ! OAU, from bzmo, yxu, RNA CG2R62 CG2R62 OG301 CG331 1.5800 2 180.00 ! MOU, from bzmo, yxu, RNA CG2R62 CG2R62 OG301 CG331 0.2000 4 180.00 ! MOU, from bzmo, yxu, RNA CG2R63 CG2R62 OG301 CG321 1.8000 1 0.00 ! OAU, from MOU, yxu, RNA CG2R63 CG2R62 OG301 CG321 2.8000 2 180.00 ! OAU, from MOU, yxu, RNA CG2R63 CG2R62 OG301 CG321 1.00 3 0.00 ! OAU, from MOU, yxu, RNA CG2R63 CG2R62 OG301 CG331 1.4000 1 0.00 ! MOU, yxu, RNA CG2R63 CG2R62 OG301 CG331 1.00 2 180.00 ! MOU, yxu, RNA CG2R63 CG2R62 OG301 CG331 1.3000 3 0.00 ! MOU, yxu, RNA CG2R62 CG2R62 OG311 HGP1 0.9900 2 180.00 ! 5HU, yxu, RNA CG2R63 CG2R62 OG311 HGP1 0.4100 1 180.00 ! 5HU, yxu lower if interaction between HO5 and O4 is weakened in solution, RNA CG2R63 CG2R62 OG311 HGP1 0.9900 2 180.00 ! 5HU, yxu, RNA CG2R63 CG2R62 OG311 HGP1 0.1000 3 0.00 ! 5HU, yxu, RNA NG2R62 CG2R62 OG311 HGP1 2.5000 1 0.00 ! enoU, yxu might be lower in water, RNA NG2R62 CG2R62 OG311 HGP1 2.7000 2 180.00 ! enoU, yxu, RNA NG2R62 CG2R62 OG311 HGP1 0.8500 3 0.00 ! enoU, yxu, RNA CG2R61 CG2R62 OG3R60 CG2R63 0.7600 2 0.00 ! RIN, coumarin, isg CG2R62 CG2R62 OG3R60 CG2R63 0.9400 2 0.00 ! RIN, coumarin, isg NG2R61 CG2R63 CG2RC0 CG2R51 0.2000 2 180.00 ! prf, ashalini NG2R61 CG2R63 CG2RC0 CG2RC0 0.2000 2 180.00 ! NA G NG2R61 CG2R63 CG2RC0 NG2R50 2.00 2 180.00 ! NA G NG2R61 CG2R63 CG2RC0 NG2R52 2.00 2 180.00 ! 7MG, from NG2R61 CG2R63 CG2RC0 NG2R50, yxu, RNA NG2RC0 CG2R63 CG2RC0 CG2RC0 0.2000 2 180.00 ! DWG, from NG2R61 CG2R63 CG2RC0 CG2RC0, yxu, RNA NG2RC0 CG2R63 CG2RC0 NG2R50 2.00 2 180.00 ! DWG, from NG2R61 CG2R63 CG2RC0 NG2R50, yxu, RNA OG2D4 CG2R63 CG2RC0 CG2R51 4.00 2 180.00 ! prf, ashalini OG2D4 CG2R63 CG2RC0 CG2RC0 14.00 2 180.00 ! NA G OG2D4 CG2R63 CG2RC0 NG2R50 0.00 2 180.00 ! NA G OG2D4 CG2R63 CG2RC0 NG2R52 0.00 2 180.00 ! 7MG, from OG2D4 CG2R63 CG2RC0 NG2R50, yxu, RNA NG2R61 CG2R63 NG2P1 CG2R64 0.6000 2 180.00 ! 3MC, yxu, RNA NG2R61 CG2R63 NG2P1 CG334 3.6500 2 180.00 ! 3MC, yxu, RNA NG2R61 CG2R63 NG2P1 HGP2 2.4500 2 180.00 ! CYTp, yxu, RNA OG2D4 CG2R63 NG2P1 CG2R64 2.6000 2 180.00 ! 3MC, yxu, RNA OG2D4 CG2R63 NG2P1 CG334 1.7000 2 180.00 ! 3MC, yxu, RNA OG2D4 CG2R63 NG2P1 HGP2 1.6000 2 180.00 ! CYTp, yxu, RNA CG2R61 CG2R63 NG2R61 CG2R63 0.5000 2 180.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg CG2R61 CG2R63 NG2R61 CG2R64 1.5000 2 180.00 ! 43HSPY, 4(3H)-pyrimidinethione; from CG2R62 CG2R63 NG2R61 CG2R63; isg CG2R61 CG2R63 NG2R61 HGP1 4.8000 2 180.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg CG2R62 CG2R63 NG2R61 CG2R62 1.5000 2 180.00 ! 2PYO, 2-Pyridone, xxwy CG2R62 CG2R63 NG2R61 CG2R63 1.5000 2 180.00 ! NA U CG2R62 CG2R63 NG2R61 CG2R64 0.5000 2 180.00 ! TC243C, 4(3H)-quinazolinone, isg CG2R62 CG2R63 NG2R61 CG321 5.5000 2 180.00 ! 3AU, from CG2R62 CG2R62 NG2R61 CG331, yxu, RNA CG2R62 CG2R63 NG2R61 CG331 5.5000 2 180.00 ! 3MP, yxu, RNA CG2R62 CG2R63 NG2R61 HGP1 4.8000 2 180.00 ! NA T CG2RC0 CG2R63 NG2R61 CG2R64 0.2000 2 180.00 ! NA G CG2RC0 CG2R63 NG2R61 CG331 5.5000 2 180.00 ! 1MI, yxu, RNA CG2RC0 CG2R63 NG2R61 HGP1 3.6000 2 180.00 ! NA G NG2P1 CG2R63 NG2R61 CG2R62 0.6000 2 180.00 ! 3MC, yxu, RNA NG2P1 CG2R63 NG2R61 CG331 11.00 2 180.00 ! 3MC, not optimized, yxu, RNA NG2P1 CG2R63 NG2R61 HGP1 0.00 2 180.00 ! 3MC, from OG2D4 CG2R63 NG2R61 HGP1, yxu, RNA NG2R61 CG2R63 NG2R61 CG2R61 0.5000 2 180.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg NG2R61 CG2R63 NG2R61 CG2R62 1.5000 2 180.00 ! NA U NG2R61 CG2R63 NG2R61 CG2R63 3.00 2 180.00 ! NA T NG2R61 CG2R63 NG2R61 CG2R64 3.00 2 180.00 ! 3MCn, from NG2R61 CG2R63 NG2R61 CG2R63, yxu, RNA NG2R61 CG2R63 NG2R61 CG321 5.5000 2 180.00 ! 3AU, from NG2R61 CG2R63 NG2R61 CG331, yxu, RNA NG2R61 CG2R63 NG2R61 CG331 11.00 2 180.00 ! 1MTH, 1-Methyl-Thymine, kevo for gsk/ibm NG2R61 CG2R63 NG2R61 CG3C51 11.00 2 180.00 ! NA, glycosyl linkage NG2R61 CG2R63 NG2R61 CG3RC1 1.00 2 180.00 ! NA base NG2R61 CG2R63 NG2R61 HGP1 3.3000 2 180.00 ! NAMODEL cytosine tautomer NG2R62 CG2R63 NG2R61 CG2R61 0.6000 2 180.00 ! 2SC, from NA36, RNA NG2R62 CG2R63 NG2R61 CG2R62 0.6000 2 180.00 ! NA C NG2R62 CG2R63 NG2R61 CG2R63 1.25 2 180.00 ! flavin NG2R62 CG2R63 NG2R61 CG331 11.00 2 180.00 ! CYT, BTMC,...; not optimized; yxu NG2R62 CG2R63 NG2R61 CG3C51 11.00 2 180.00 ! NA, glycosyl linkage NG2R62 CG2R63 NG2R61 CG3RC1 0.9000 2 180.00 ! NA bases NG2R62 CG2R63 NG2R61 HGP1 2.62 2 180.00 ! flavin NG2R67 CG2R63 NG2R61 CG2R61 1.5000 2 180.00 ! 3PH24S, 2,3-dihydro-3-phenyl-2-thioxo-4(1H)pyrimidinethione; from NG2R61 CG2R63 NG2R61 CG2R62, NA; isg NG2R67 CG2R63 NG2R61 CG2R62 1.5000 2 180.00 ! 3PHURA, 3-phenyl-2,4(1H,3H)-pyrimidinedione; from NG2R61 CG2R63 NG2R61 CG2R62, NA; isg NG2R67 CG2R63 NG2R61 HGP1 3.3000 2 180.00 ! 3PHURA, 3-phenyl-2,4(1H,3H)-pyrimidinedione; from NG2R61 CG2R63 NG2R61 HGP1, NA; isg OG2D4 CG2R63 NG2R61 CG2R62 1.6000 2 180.00 ! NA C OG2D4 CG2R63 NG2R61 CG2R63 0.9000 2 180.00 ! NA bases OG2D4 CG2R63 NG2R61 CG2R64 14.00 2 180.00 ! NA G OG2D4 CG2R63 NG2R61 CG321 0.00 2 180.00 ! 3AU, from OG2D4 CG2R63 NG2R61 CG331, yxu, RNA OG2D4 CG2R63 NG2R61 CG331 11.00 2 180.00 ! 1MTH, 1-Methyl-Thymine, kevo for gsk/ibm OG2D4 CG2R63 NG2R61 CG3C51 11.00 2 180.00 ! NA, glycosyl linkage OG2D4 CG2R63 NG2R61 CG3RC1 1.00 2 180.00 ! NA base OG2D4 CG2R63 NG2R61 HGP1 0.00 2 180.00 ! NA G SG2D1 CG2R63 NG2R61 CG2R61 1.6000 2 180.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg SG2D1 CG2R63 NG2R61 CG2R62 1.6000 2 180.00 ! YT4S, 2,3-dihydro-2-thioxo-4(1H)-quinazolinone; from OG2D4 CG2R63 NG2R61 CG2R62, NA; isg SG2D1 CG2R63 NG2R61 CG2R63 0.9000 2 180.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg SG2D1 CG2R63 NG2R61 CG2R64 14.00 2 180.00 ! 43HSPY, 4(3H)-pyrimidinethione; from OG2D4 CG2R63 NG2R61 CG2R64; isg SG2D1 CG2R63 NG2R61 CG331 7.00 2 180.00 ! 2SU, yxu, RNA SG2D1 CG2R63 NG2R61 HGP1 0.5000 2 180.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg SEGD1 CG2R63 NG2R61 CG2R62 2.5000 2 180.00 ! SEU, yxu, to be reoptimized, RNA SEGD1 CG2R63 NG2R61 CG2R63 2.5000 2 180.00 ! SEU, yxu, to be reoptimized, RNA SEGD1 CG2R63 NG2R61 CG331 7.00 2 180.00 ! SEU, yxu, RNA SEGD1 CG2R63 NG2R61 HGP1 0.4500 2 180.00 ! SEU, yxu, to be reoptimized, RNA CG2R62 CG2R63 NG2R62 CG2R64 0.4000 2 180.00 ! 1PC, yxu, RNA NG2R61 CG2R63 NG2R62 CG2R62 0.6000 2 180.00 ! 5fop, from NG2R61 CG2R63 NG2R62 CG2R64, not optimized, yxu, RNA NG2R61 CG2R63 NG2R62 CG2R64 0.6000 2 180.00 ! NA C OG2D4 CG2R63 NG2R62 CG2R62 1.6000 2 180.00 ! 5fop, from OG2D4 CG2R63 NG2R62 CG2R64, not optimized, yxu, RNA OG2D4 CG2R63 NG2R62 CG2R64 1.6000 2 180.00 ! NA C SG2D1 CG2R63 NG2R62 CG2R64 1.6000 2 180.00 ! 2SC, from OG2D4 CG2R63 NG2R62 CG2R64, yxu, RNA CG2R61 CG2R63 NG2R67 CG2R63 1.5000 2 180.00 ! 3PH24S, 2,3-dihydro-3-phenyl-2-thioxo-4(1H)pyrimidinethione; from CG2R62 CG2R63 NG2R61 CG2R63, NA; isg CG2R61 CG2R63 NG2R67 CG2R64 1.5000 2 180.00 ! 43HSPP, 3-phenyl-4(3H)-pyrimidinethione; from 43HSPY; isg CG2R61 CG2R63 NG2R67 CG2R67 1.5000 2 180.00 ! 3PH24S, 2,3-dihydro-3-phenyl-2-thioxo-4(1H)pyrimidinethione; from CG2R62 CG2R63 NG2R67 CG2R67; isg CG2R62 CG2R63 NG2R67 CG2R62 1.5000 2 180.00 ! 1PH2PO, 1-phenyl-2(1H)-pyridinone; from CG2R62 CG2R63 NG2R61 CG2R62, 2PYO; isg CG2R62 CG2R63 NG2R67 CG2R63 1.5000 2 180.00 ! 3PHURA, 3-phenyl-2,4(1H,3H)-pyrimidinedione; from CG2R62 CG2R63 NG2R61 CG2R63, NA; isg CG2R62 CG2R63 NG2R67 CG2R64 0.5000 2 180.00 ! 43PPY, 3-phenyl-4(3H)-pyrimidinone; from CG2R62 CG2R63 NG2R61 CG2R64, TC243C; isg CG2R62 CG2R63 NG2R67 CG2R67 1.5000 2 180.00 ! 1PH2PO, 1-phenyl-2(1H)-pyridinone; from CG2R62 CG2R63 NG2R61 CG2R62, 2PYO; isg NG2R61 CG2R63 NG2R67 CG2R63 3.00 2 180.00 ! 3PHURA, 3-phenyl-2,4(1H,3H)-pyrimidinedione; from NG2R61 CG2R63 NG2R61 CG2R63, NA; isg NG2R61 CG2R63 NG2R67 CG2R67 11.00 2 180.00 ! 3PHURA, 3-phenyl-2,4(1H,3H)-pyrimidinedione; from NG2R61 CG2R63 NG2R61 CG3C51, NA; isg OG2D4 CG2R63 NG2R67 CG2R62 1.6000 2 180.00 ! 1PH2PO, 1-phenyl-2(1H)-pyridinone; from OG2D4 CG2R63 NG2R61 CG2R62, NA; isg OG2D4 CG2R63 NG2R67 CG2R63 0.9000 2 180.00 ! 3PHURA, 3-phenyl-2,4(1H,3H)-pyrimidinedione; from OG2D4 CG2R63 NG2R61 CG2R63, NA; isg OG2D4 CG2R63 NG2R67 CG2R64 14.00 2 180.00 ! 43PPY, 3-phenyl-4(3H)-pyrimidinone; from OG2D4 CG2R63 NG2R61 CG2R64, TC243C; isg OG2D4 CG2R63 NG2R67 CG2R67 1.6000 2 180.00 ! 1PH2PO, 1-phenyl-2(1H)-pyridinone; from OG2D4 CG2R63 NG2R61 CG2R62, NA; isg SG2D1 CG2R63 NG2R67 CG2R63 0.9000 2 180.00 ! 3PH2SR, 2,3-dihydro-3-phenyl-2-thioxo-4(1H)pyrimidinone; from CG2R63 NG2R61 CG2R63 SG2D1, YTS2; isg SG2D1 CG2R63 NG2R67 CG2R64 0.9000 2 180.00 ! 43HSPP, 3-phenyl-4(3H)-pyrimidinethione; from SG2D1 CG2R63 NG2R61 CG2R63, YTS2; isg SG2D1 CG2R63 NG2R67 CG2R67 1.6000 2 180.00 ! 3PH2SR, 2,3-dihydro-3-phenyl-2-thioxo-4(1H)pyrimidinone; from OG2D4 CG2R63 NG2R61 CG2R62, NA; isg CG2RC0 CG2R63 NG2RC0 CG2R51 0.00 2 180.00 ! DWG, from CG2R61 CG2R61 NG2RC0 CG2R51, yxu, RNA CG2RC0 CG2R63 NG2RC0 CG2RC0 1.00 2 180.00 ! DWG, yxu, RNA OG2D4 CG2R63 NG2RC0 CG2R51 0.5000 2 180.00 ! DWG, yxu, RNA OG2D4 CG2R63 NG2RC0 CG2RC0 0.5000 2 180.00 ! DWG, yxu, RNA CG2R62 CG2R63 OG3R60 CG2R62 0.6000 2 0.00 ! RIN, coumarin, isg OG2D4 CG2R63 OG3R60 CG2R62 0.7600 2 0.00 ! RIN, coumarin, isg NG2D1 CG2R64 CG2RC0 CG2RC0 3.00 2 180.00 ! 1MAn, from 3MCn, yxu, RNA NG2D1 CG2R64 CG2RC0 NG2R50 0.00 2 180.00 ! 1MAn, from NG2S3 CG2R64 CG2RC0 NG2R50, yxu, RNA NG2P1 CG2R64 CG2RC0 CG2RC0 1.8000 2 180.00 ! 1MA, from 1MAn, yxu, RNA NG2P1 CG2R64 CG2RC0 NG2R50 2.00 2 180.00 ! 1MA, from 1MAn, yxu, RNA NG2R61 CG2R64 CG2RC0 CG2RC0 1.8000 2 180.00 ! 1MAn, from NA36, RNA NG2R61 CG2R64 CG2RC0 NG2R50 2.00 2 180.00 ! 1MAn, from NA36, RNA NG2R62 CG2R64 CG2RC0 CG2RC0 1.8000 2 180.00 ! NA A NG2R62 CG2R64 CG2RC0 NG2R50 2.00 2 180.00 ! NA A NG2S0 CG2R64 CG2RC0 CG2RC0 4.00 2 180.00 ! 66A, yxu, RNA NG2S0 CG2R64 CG2RC0 NG2R50 4.6000 2 180.00 ! 66A, yxu, RNA NG2S1 CG2R64 CG2RC0 CG2RC0 3.1000 2 180.00 ! 6AA, from 4AC, yxu, RNA NG2S1 CG2R64 CG2RC0 NG2R50 0.00 2 180.00 ! 6AA, from NG2S3 CG2R64 CG2RC0 NG2R50, yxu, RNA NG2S3 CG2R64 CG2RC0 CG2RC0 4.00 2 180.00 ! NA A NG2S3 CG2R64 CG2RC0 NG2R50 0.00 2 180.00 ! NA A NG301 CG2R64 CG2RC0 CG2RC0 4.00 2 180.00 ! M6A, yxu NG301 CG2R64 CG2RC0 NG2R50 4.7000 2 180.00 ! M6A, yxu NG311 CG2R64 CG2RC0 CG2RC0 3.1000 2 180.00 ! 6MA, from 4MC, yxu, RNA NG311 CG2R64 CG2RC0 NG2R50 0.00 2 180.00 ! 6MA, from NG2S3 CG2R64 CG2RC0 NG2R50, yxu, RNA NG2R62 CG2R64 CG331 HGA3 0.0030 6 180.00 ! 2MA, from NG2R60 CG2R61 CG331 HGA3, yxu, RNA CG2R61 CG2R64 NG2D1 CG2O6 2.87 2 180.0 ! flavin CG2R61 CG2R64 NG2D1 HGP1 6.8500 2 180.00 ! K2Cn, from 3MCn, yxu, RNA CG2R62 CG2R64 NG2D1 HGP1 6.8500 2 180.00 ! 3MCn, yxu, RNA CG2RC0 CG2R64 NG2D1 HGP1 6.8500 2 180.00 ! 1MAn, from 3MCn, yxu, RNA NG2P1 CG2R64 NG2D1 HGP1 1.6000 1 0.00 ! K2C, from 3MCn, yxu, RNA NG2P1 CG2R64 NG2D1 HGP1 6.8500 2 180.00 ! K2C, from 3MCn, yxu, RNA NG2R61 CG2R64 NG2D1 CG2O6 0.80 1 180.0 ! flavin NG2R61 CG2R64 NG2D1 CG2O6 4.82 2 180.0 ! flavin NG2R61 CG2R64 NG2D1 CG2O6 0.02 3 180.0 ! flavin NG2R61 CG2R64 NG2D1 HGP1 1.6000 1 0.00 ! 3MCn, yxu, RNA NG2R61 CG2R64 NG2D1 HGP1 6.8500 2 180.00 ! 3MCn, yxu, RNA NG2R62 CG2R64 NG2D1 HGP1 1.6000 1 0.00 ! K2Cn, from 3MCn, yxu, RNA NG2R62 CG2R64 NG2D1 HGP1 6.8500 2 180.00 ! K2Cn, from 3MCn, yxu, RNA CG2R61 CG2R64 NG2P1 CG2R64 1.3000 2 180.00 ! K2C, yxu, 16/7,13, RNA CG2R61 CG2R64 NG2P1 HGP2 0.1900 2 180.00 ! K2C, yxu, 16/7,13, RNA CG2R62 CG2R64 NG2P1 CG2R63 0.6000 2 180.00 ! 3MC, yxu, RNA CG2R62 CG2R64 NG2P1 CG334 3.3500 2 180.00 ! 3MC, yxu, RNA CG2R62 CG2R64 NG2P1 HGP2 2.4000 2 180.00 ! 3MC, yxu, RNA CG2R62 CG2R64 NG2P1 HGP2 0.7000 3 180.00 ! 3MC, yxu, RNA CG2RC0 CG2R64 NG2P1 CG2R64 1.8000 2 180.00 ! 1MA, from NA36, yxu, RNA CG2RC0 CG2R64 NG2P1 CG334 5.5000 2 180.00 ! 1MA, from 1MI, yxu, RNA CG2RC0 CG2R64 NG2P1 HGP2 2.4000 2 180.00 ! 1MA, from 3MC, yxu, RNA CG2RC0 CG2R64 NG2P1 HGP2 0.7000 3 180.00 ! 1MA, from 3MC, yxu, RNA NG2D1 CG2R64 NG2P1 CG2R64 1.00 2 180.00 ! K2C, yxu, 16/7,13, RNA NG2D1 CG2R64 NG2P1 HGP2 0.5000 2 180.00 ! K2C, yxu, 16/7,13, RNA NG2P1 CG2R64 NG2P1 CG2R61 0.4000 2 180.00 ! K2C, yxu, 16/7,13, RNA NG2P1 CG2R64 NG2P1 CG2R63 2.3000 2 180.00 ! 3MC, yxu, RNA NG2P1 CG2R64 NG2P1 CG2R64 1.5000 2 180.00 ! K2C, yxu, 16/7,13, RNA NG2P1 CG2R64 NG2P1 CG324 1.4600 2 180.00 ! K2C, yxu, RNA NG2P1 CG2R64 NG2P1 CG334 0.6000 2 180.00 ! 3MC, yxu, RNA NG2P1 CG2R64 NG2P1 HGP2 2.4000 2 180.00 ! 3MC, yxu, RNA NG2R62 CG2R64 NG2P1 CG2R64 1.8000 2 180.00 ! 1MA, from NA36, yxu, RNA NG2R62 CG2R64 NG2P1 CG334 5.5000 2 180.00 ! 1MA, from 1MI, yxu, RNA NG2R62 CG2R64 NG2P1 HGP2 1.9000 2 180.00 ! ADEp, yxu, RNA HGR62 CG2R64 NG2P1 CG2R64 4.9000 2 180.00 ! 1MA, from 1MI, yxu, RNA HGR62 CG2R64 NG2P1 CG334 0.00 2 180.00 ! 1MA, from 1MI, yxu, RNA HGR62 CG2R64 NG2P1 HGP2 0.5500 2 180.00 ! ADEp, yxu, RNA CG2R61 CG2R64 NG2R51 CG2R51 0.2000 1 0.00 ! PIPA model for D3R, xxwy CG2R61 CG2R64 NG2R51 CG2R51 1.1000 2 180.00 ! PIPA model for D3R, xxwy CG2R61 CG2R64 NG2R51 CG2R51 0.6000 3 0.00 ! PIPA model for D3R, xxwy CG2R61 CG2R64 NG2R51 NG2R50 1.00 2 180.00 ! PIPA model for D3R, xxwy NG2R60 CG2R64 NG2R51 CG2R51 1.00 2 180.00 ! PIPA model for D3R, xxwy NG2R60 CG2R64 NG2R51 NG2R50 0.2000 1 0.00 ! PIPA model for D3R, xxwy NG2R60 CG2R64 NG2R51 NG2R50 1.1000 2 180.00 ! PIPA model for D3R, xxwy NG2R60 CG2R64 NG2R51 NG2R50 0.6000 3 0.00 ! PIPA model for D3R, xxwy CG2R61 CG2R64 NG2R60 CG2R61 1.2000 2 180.00 ! 2AMP, 2-amino pyridine, from PYR1, pyridine, kevo NG2R51 CG2R64 NG2R60 CG2R61 4.00 2 180.00 ! PIPA model for D3R, xxwy NG2S1 CG2R64 NG2R60 CG2R61 3.1000 2 180.00 ! 2AMP, 2-Amino pyridine, cacha (verified by kevo) NG311 CG2R64 NG2R60 CG2R61 3.1000 2 180.00 ! bepa, from CG321 CG2R61 NG2R60 CG2R61, not optimized, yxu, RNA CG2R61 CG2R64 NG2R61 CG2R61 0.26 2 180.0 ! flavin CG2R61 CG2R64 NG2R61 CG321 1.48 2 180.0 ! flavin CG2R61 CG2R64 NG2R61 CG331 1.85 2 180.0 ! flavin CG2R62 CG2R64 NG2R61 CG2R63 0.6000 2 180.00 ! 3MCn, from CG2R62 CG2R62 NG2R61 CG2R63, yxu, RNA CG2R62 CG2R64 NG2R61 CG331 0.00 2 180.00 ! 3MCn, yxu, RNA CG2R62 CG2R64 NG2R61 HGP1 0.01 2 180.0 ! flavin CG2RC0 CG2R64 NG2R61 CG2R64 0.6000 2 180.00 ! 1MAn, from 3MCn, yxu, RNA CG2RC0 CG2R64 NG2R61 CG331 0.00 2 180.00 ! 1MAn, from 3MCn, yxu, RNA CG2RC0 CG2R64 NG2R61 HGP1 0.00 2 180.00 ! IMIA, RNA NG2D1 CG2R64 NG2R61 CG2R61 1.74 2 180.0 ! flavin NG2D1 CG2R64 NG2R61 CG2R63 3.00 2 180.00 ! 3MCn, yxu, RNA NG2D1 CG2R64 NG2R61 CG2R64 3.00 2 180.00 ! 1MAn, from 3MCn, yxu, RNA NG2D1 CG2R64 NG2R61 CG321 4.28 2 180.0 ! flavin NG2D1 CG2R64 NG2R61 CG331 4.80 2 180.0 ! flavin NG2D1 CG2R64 NG2R61 HGP1 0.00 2 180.00 ! IMIA, RNA NG2R62 CG2R64 NG2R61 CG2R61 0.2000 2 180.00 ! K2Cn, from NG2R62 CG2R64 NG2R61 CG2R63, yxu, RNA NG2R62 CG2R64 NG2R61 CG2R62 0.6000 2 180.00 ! 1PC, yxu, RNA NG2R62 CG2R64 NG2R61 CG2R63 0.2000 2 180.00 ! NA G NG2R62 CG2R64 NG2R61 CG2R64 0.2000 2 180.00 ! 1MAn, from NG2R62 CG2R64 NG2R61 CG2R63, yxu, RNA NG2R62 CG2R64 NG2R61 CG331 5.5000 2 180.00 ! 1MI, yxu, RNA NG2R62 CG2R64 NG2R61 HGP1 3.6000 2 180.00 ! NA G NG2S3 CG2R64 NG2R61 CG2R62 4.00 2 180.00 ! 1PC, from NG2S3 CG2R64 NG2R61 CG2R63, yxu, RNA NG2S3 CG2R64 NG2R61 CG2R63 4.00 2 180.00 ! NA G NG2S3 CG2R64 NG2R61 CG331 2.5000 2 180.00 ! 1MG, yxu, RNA NG2S3 CG2R64 NG2R61 HGP1 0.00 2 180.00 ! NA G NG301 CG2R64 NG2R61 CG2R63 0.12 2 180.0 ! flavin NG301 CG2R64 NG2R61 HGP1 0.5000 2 180.00 ! M2G, from 2MC, yxu, RNA NG311 CG2R64 NG2R61 CG2R61 4.00 2 180.00 ! K2Cn, from NG2S3 CG2R64 NG2R61 CG2R63, yxu, RNA NG311 CG2R64 NG2R61 CG2R63 3.1000 2 180.00 ! 2MG, from 4MC, yxu, RNA NG311 CG2R64 NG2R61 CG331 3.5000 2 180.00 ! 34c, yxu, RNA NG311 CG2R64 NG2R61 HGP1 0.5000 2 180.00 ! 2MG, yxu, RNA SG311 CG2R64 NG2R61 CG2R62 6.00 2 180.00 ! GAU, from GAU, yxu, RNA SG311 CG2R64 NG2R61 CG2R63 4.00 2 180.00 ! 4O2SM, 2-(methylthio)-4(3H)-pyrimidinone; from NG2S3 CG2R64 NG2R61 CG2R63; isg SG311 CG2R64 NG2R61 CG331 6.00 2 180.00 ! msu, RNA SG311 CG2R64 NG2R61 HGP1 0.00 2 180.00 ! 4O2SM, 2-(methylthio)-4(3H)-pyrimidinone; from NG2S3 CG2R64 NG2R61 HGP1; isg HGR62 CG2R64 NG2R61 CG2R63 5.5000 2 180.00 ! TC243C, 4(3H)-quinazolinone, isg HGR62 CG2R64 NG2R61 CG2R64 4.6000 2 180.00 ! 1MAn, from HGR62 CG2R62 NG2R61 CG2R63, yxu, RNA HGR62 CG2R64 NG2R61 CG331 0.00 2 180.00 ! 1MI, yxu, RNA HGR62 CG2R64 NG2R61 HGP1 0.5000 2 180.00 ! TC243C, 4(3H)-quinazolinone, isg CG2R61 CG2R64 NG2R62 CG2R61 2.00 2 180.00 ! 18NFD, 1,8-naphthyridine, erh CG2R61 CG2R64 NG2R62 CG2R63 6.00 2 180.00 ! 2SC, from NA36, RNA CG2R61 CG2R64 NG2R62 CG2R64 2.00 2 0.00 ! PTID, pteridine, erh CG2R62 CG2R64 NG2R62 CG2R63 6.00 2 180.00 ! NA C CG2RC0 CG2R64 NG2R62 CG2R64 1.8000 2 180.00 ! NA A CG331 CG2R64 NG2R62 CG2R64 5.5000 2 180.00 ! 2MA, yxu, RNA CG331 CG2R64 NG2R62 CG2RC0 11.00 2 180.00 ! 2MA, yxu, RNA NG2D1 CG2R64 NG2R62 CG2R64 3.00 2 180.00 ! K2Cn, from 3MCn, yxu, RNA NG2P1 CG2R64 NG2R62 CG2R64 3.00 2 180.00 ! 34c, from K2Cn, RNA NG2P1 CG2R64 NG2R62 CG2RC0 2.00 2 180.00 ! 1MA, from NA36, yxu, RNA NG2R61 CG2R64 NG2R62 CG2R61 2.00 2 180.00 ! 43HSPY, 4(3H)-pyrimidinethione; from NG2R61 CG2R64 NG2R62 CG2RC0; isg NG2R61 CG2R64 NG2R62 CG2R62 4.00 2 180.00 ! TC243C, 4(3H)-quinazolinone, isg NG2R61 CG2R64 NG2R62 CG2R63 3.2000 2 180.00 ! 1PC, yxu, RNA NG2R61 CG2R64 NG2R62 CG2R64 2.00 2 180.00 ! K2Cn, from NG2R61 CG2R64 NG2R62 CG2RC0, yxu, RNA NG2R61 CG2R64 NG2R62 CG2RC0 2.00 2 180.00 ! NA G NG2R62 CG2R64 NG2R62 CG2R61 2.00 2 180.00 ! PYRM, pyrimidine NG2R62 CG2R64 NG2R62 CG2R64 1.8000 2 180.00 ! NA A NG2R62 CG2R64 NG2R62 CG2RC0 2.00 2 180.00 ! NAMODEL guanine tautomer NG2R62 CG2R64 NG2R62 NG2R62 0.5000 2 180.00 ! TRIB, triazine124 NG2R67 CG2R64 NG2R62 CG2R61 2.00 2 180.00 ! 43HSPP, 3-phenyl-4(3H)-pyrimidinethione; from NG2R62 CG2R64 NG2R62 CG2R61, PYRM; isg NG2R67 CG2R64 NG2R62 CG2R62 4.00 2 180.00 ! 43PPY, 3-phenyl-4(3H)-pyrimidinone; from NG2R61 CG2R64 NG2R62 CG2R62, TC243C; isg NG2S0 CG2R64 NG2R62 CG2R64 4.8000 2 180.00 ! 66A, yxu, RNA NG2S1 CG2R64 NG2R62 CG2R63 2.00 2 180.00 ! 4AC, from NG2S3 CG2R64 NG2R62 CG2R63, yxu, RNA NG2S1 CG2R64 NG2R62 CG2R64 2.00 2 180.00 ! 6AA, from 4AC, yxu, RNA NG2S3 CG2R64 NG2R62 CG2R61 2.00 2 180.00 ! 7MGe, from NG2S3 CG2R64 NG2R62 CG2R63, not optimized, yxu, RNA NG2S3 CG2R64 NG2R62 CG2R62 1.00 2 180.00 ! 3PC, yxu, RNA NG2S3 CG2R64 NG2R62 CG2R63 2.00 2 180.00 ! NA C NG2S3 CG2R64 NG2R62 CG2R64 1.8000 2 180.00 ! NA A NG2S3 CG2R64 NG2R62 CG2RC0 4.00 2 180.00 ! NA G NG301 CG2R64 NG2R62 CG2R63 3.1000 2 180.00 ! TMC, from 4MC, yxu NG301 CG2R64 NG2R62 CG2R64 3.8000 2 180.00 ! M6A, yxu NG301 CG2R64 NG2R62 CG2RC0 3.6000 2 180.00 ! M2G, yxu, RNA NG311 CG2R64 NG2R62 CG2R63 3.1000 2 180.00 ! 4MC, yxu, RNA NG311 CG2R64 NG2R62 CG2R64 3.1000 2 180.00 ! K2Cn, from CG331 CG2R61 NG2R60 CG2R64, yxu, RNA NG311 CG2R64 NG2R62 CG2RC0 3.1000 2 180.00 ! 2MG, from 4MC, yxu, RNA SG311 CG2R64 NG2R62 CG2R61 10.2000 2 180.00 ! 2SMPYR, 2-(methylthio)-pyrimidine; from NG2S1 CG2R64 NG2R60 CG2R61; isg SG311 CG2R64 NG2R62 CG2R62 2.00 2 180.00 ! 4O2SM, 2-(methylthio)-4(3H)-pyrimidinone; from NG2S3 CG2R64 NG2R62 CG2R63; isg SG311 CG2R64 NG2R62 CG2R63 10.00 2 180.00 ! GAU, from SMA, yxu, RNA SG311 CG2R64 NG2R62 CG2R64 10.00 2 180.00 ! SMA, yxu, RNA SG311 CG2R64 NG2R62 CG2RC0 10.00 2 180.00 ! SMA, yxu, RNA HGR62 CG2R64 NG2R62 CG2R61 7.3000 2 180.00 ! PYRM, pyrimidine HGR62 CG2R64 NG2R62 CG2R62 7.3000 2 180.00 ! TC243C, 4(3H)-quinazolinone, isg HGR62 CG2R64 NG2R62 CG2R64 8.5000 2 180.00 ! NA A HGR62 CG2R64 NG2R62 CG2RC0 8.5000 2 180.00 ! NA A HGR62 CG2R64 NG2R62 NG2R62 6.00 2 180.00 ! TRIB, triazine124 NG2R62 CG2R64 NG2R67 CG2R63 0.2000 2 180.00 ! 43PPY, 3-phenyl-4(3H)-pyrimidinone; from NG2R62 CG2R64 NG2R61 CG2R63, TC243C; isg NG2R62 CG2R64 NG2R67 CG2R67 0.2000 2 180.00 ! 43PPY, 3-phenyl-4(3H)-pyrimidinone; from NG2R62 CG2R64 NG2R61 CG2R63, TC243C; isg HGR62 CG2R64 NG2R67 CG2R63 5.5000 2 180.00 ! 43PPY, 3-phenyl-4(3H)-pyrimidinone; from HGR62 CG2R64 NG2R61 CG2R63, TC243C; isg HGR62 CG2R64 NG2R67 CG2R67 1.00 2 180.00 ! 43PPY, 3-phenyl-4(3H)-pyrimidinone; from HGR62 CG2R62 NG2R67 CG2R67, TC243C; isg CG2RC0 CG2R64 NG2S0 CG2O1 1.00 1 0.00 ! m6pa, yxu, RNA CG2RC0 CG2R64 NG2S0 CG2O1 2.2000 2 180.00 ! m6pa, yxu, RNA CG2RC0 CG2R64 NG2S0 CG2O1 0.2000 3 0.00 ! m6pa, yxu, RNA CG2RC0 CG2R64 NG2S0 CG2O6 1.00 1 0.00 ! 66A, from m6pa, yxu, RNA CG2RC0 CG2R64 NG2S0 CG2O6 2.2000 2 180.00 ! 66A, from m6pa, yxu, RNA CG2RC0 CG2R64 NG2S0 CG2O6 0.2000 3 0.00 ! 66A, from m6pa, yxu, RNA CG2RC0 CG2R64 NG2S0 CG331 2.2000 2 180.00 ! 66A, yxu, RNA NG2R62 CG2R64 NG2S0 CG2O1 2.6000 2 180.00 ! m6pa, yxu, RNA NG2R62 CG2R64 NG2S0 CG2O6 2.6000 2 180.00 ! 66A, from m6pa, yxu, RNA NG2R62 CG2R64 NG2S0 CG331 2.6000 2 180.00 ! 66A, yxu, RNA CG2R61 CG2R64 NG2S1 CG2O1 1.2000 2 180.00 ! 2AMP, 2-amino pyridine, from PACP, cacha ! not fitted because cacha's original atom typing didn't allow it ==> re-optimize CG2R61 CG2R64 NG2S1 CG2O6 1.5000 1 0.00 ! pymu, yxu, RNA CG2R61 CG2R64 NG2S1 CG2O6 1.9000 2 180.00 ! pymu, yxu, RNA CG2R61 CG2R64 NG2S1 CG2O6 0.7200 3 0.00 ! pymu, yxu, RNA CG2R61 CG2R64 NG2S1 HGP1 0.5000 2 180.00 ! 2AMP, 2-amino pyridine, from PACP, cacha ! this one does not require re-optimization CG2R62 CG2R64 NG2S1 CG2O1 0.8000 1 0.00 ! 4AC, lower to enhance trans, yxu, RNA CG2R62 CG2R64 NG2S1 CG2O1 2.2000 2 180.00 ! 4AC, yxu, RNA CG2R62 CG2R64 NG2S1 CG2O1 0.4000 3 0.00 ! 4AC, yxu, RNA CG2R62 CG2R64 NG2S1 HGP1 0.5000 2 180.00 ! 4AC, yxu, RNA CG2RC0 CG2R64 NG2S1 CG2O1 1.8000 1 0.00 ! 6AA, from CG2R62 CG2R64 NG2S1 CG2O1, without the scale of elec, yxu, RNA CG2RC0 CG2R64 NG2S1 CG2O1 1.5000 2 180.00 ! 6AA, yxu, RNA CG2RC0 CG2R64 NG2S1 CG2O6 1.5000 1 0.00 ! HNA, from pymu, yxu, RNA CG2RC0 CG2R64 NG2S1 CG2O6 1.9000 2 180.00 ! HNA, from pymu, yxu, RNA CG2RC0 CG2R64 NG2S1 CG2O6 0.7200 3 0.00 ! HNA, from pymu, yxu, RNA CG2RC0 CG2R64 NG2S1 HGP1 0.5000 2 180.00 ! 6AA, yxu, RNA NG2R60 CG2R64 NG2S1 CG2O1 1.5000 1 180.00 ! 2AMP, 2-Amino pyridine, dihedral fit by cacha NG2R60 CG2R64 NG2S1 CG2O1 2.6000 2 180.00 ! 2AMP, 2-Amino pyridine, dihedral fit by cacha NG2R60 CG2R64 NG2S1 CG2O1 0.1800 3 180.00 ! 2AMP, 2-Amino pyridine, dihedral fit by cacha NG2R60 CG2R64 NG2S1 HGP1 0.5000 2 180.00 ! 2AMP, 2-Amino pyridine, dihedral fit by cacha NG2R62 CG2R64 NG2S1 CG2O1 0.5000 1 180.00 ! 4AC, lower to enhance trans, yxu, RNA NG2R62 CG2R64 NG2S1 CG2O1 1.8000 2 180.00 ! 4AC, yxu, RNA NG2R62 CG2R64 NG2S1 CG2O1 0.4000 3 180.00 ! 4AC, yxu, RNA NG2R62 CG2R64 NG2S1 CG2O6 2.6000 2 180.00 ! HNA, from pymu, yxu, RNA NG2R62 CG2R64 NG2S1 HGP1 0.5000 2 180.00 ! 4AC, yxu, RNA CG2R61 CG2R64 NG2S3 HGP4 2.00 2 180.00 ! yxu KEVO: exocyclic N in 2SC planar, issue with CGenFF atom types?, RNA CG2R62 CG2R64 NG2S3 HGP4 2.00 2 180.00 ! NA 5mc, adm jr. 9/9/93 CG2RC0 CG2R64 NG2S3 HGP4 0.5000 2 180.00 ! NA A NG2R61 CG2R64 NG2S3 HGP4 1.2000 2 180.00 ! NA G NG2R62 CG2R64 NG2S3 CG331 1.4000 1 180.00 ! NG2R62 CG2R64 NG311 CG331 ! 4MC, yxu NG2R62 CG2R64 NG2S3 CG331 1.3000 2 180.00 ! NG2R62 CG2R64 NG311 CG331 ! 4MC, yxu NG2R62 CG2R64 NG2S3 HGP1 2.4000 2 180.00 ! NG2R62 CG2R65 NG311 HGPAM1 ! 4MC, yxu NG2R62 CG2R64 NG2S3 HGP4 1.00 2 180.00 ! NA C CG2R62 CG2R64 NG301 CG2R61 0.07 2 180.0 ! flavin CG2R62 CG2R64 NG301 CG321 0.36 2 180.0 ! flavin CG2R62 CG2R64 NG301 CG331 1.9800 2 180.00 ! TMC, yxu, pyramid can be increased by adding term of 4-fold & 0.0-phase CG2RC0 CG2R64 NG301 CG331 2.8500 2 180.00 ! M6A, yxu CG2RC0 CG2R64 NG301 CG331 0.9000 4 0.00 ! M6A, yxu, pyramid can be increased by increasing this term NG2R61 CG2R64 NG301 CG2R61 0.09 2 180.0 ! flavin NG2R61 CG2R64 NG301 CG321 0.42 2 0.0 ! flavin NG2R61 CG2R64 NG301 CG331 2.8000 1 0.00 ! M2G, yxu., RNA NG2R61 CG2R64 NG301 CG331 0.52 2 0.0 ! flavin NG2R61 CG2R64 NG301 CG331 0.01 4 0.0 ! flavin NG2R62 CG2R64 NG301 CG2R61 3.44 2 180.0 ! flavin NG2R62 CG2R64 NG301 CG321 0.42 2 0.0 ! flavin NG2R62 CG2R64 NG301 CG331 1.9800 2 180.00 ! TMC, yxu CG2R61 CG2R64 NG311 CG321 1.1000 1 0.00 ! bepa, yxu, RNA CG2R61 CG2R64 NG311 CG321 2.00 2 180.00 ! bepa, yxu, RNA CG2R61 CG2R64 NG311 HGPAM1 1.6000 2 180.00 ! bepa, yxu, RNA CG2R62 CG2R64 NG311 CG331 1.4000 1 0.00 ! 4MC, yxu, RNA CG2R62 CG2R64 NG311 CG331 2.7000 2 180.00 ! 4MC, yxu, 1/2015, RNA CG2R62 CG2R64 NG311 HGPAM1 3.00 2 180.00 ! 4MC, yxu, RNA CG2RC0 CG2R64 NG311 CG321 2.00 2 180.00 ! 6IA, from bepa, yxu, RNA CG2RC0 CG2R64 NG311 CG331 0.2000 1 0.00 ! 6MA , yxu, RNA CG2RC0 CG2R64 NG311 CG331 1.4000 2 180.00 ! 6MA , yxu, 1/2015, RNA CG2RC0 CG2R64 NG311 HGPAM1 2.8000 2 180.00 ! 6MA , yxu, RNA NG2R60 CG2R64 NG311 CG321 1.1000 1 180.00 ! bepa, yxu, RNA NG2R60 CG2R64 NG311 CG321 2.00 2 180.00 ! bepa, yxu, RNA NG2R60 CG2R64 NG311 HGPAM1 1.6000 2 180.00 ! bepa, yxu, RNA NG2R61 CG2R64 NG311 CG321 2.8000 2 180.00 ! K2Cn, yxu, RNA NG2R61 CG2R64 NG311 CG331 1.2000 1 0.00 ! 2MG, yxu, RNA NG2R61 CG2R64 NG311 CG331 1.3000 2 180.00 ! 2MG, yxu, 1/2015, RNA NG2R61 CG2R64 NG311 HGPAM1 2.00 2 180.00 ! 2MG, from K2Cn, yxu, RNA NG2R62 CG2R64 NG311 CG321 2.4000 1 180.00 ! K2Cn, yxu, RNA NG2R62 CG2R64 NG311 CG321 3.00 2 180.00 ! K2Cn, yxu, RNA NG2R62 CG2R64 NG311 CG331 1.4000 1 180.00 ! 4MC, yxu, RNA NG2R62 CG2R64 NG311 CG331 1.3000 2 180.00 ! 4MC, yxu, 1/2015, RNA NG2R62 CG2R64 NG311 HGPAM1 2.4000 2 180.00 ! 4MC, yxu, RNA NG2R61 CG2R64 SG311 CG321 1.4500 1 0.00 ! BGAU BGCU GAU GCU; from NG2R61 CG2R64 SG311 CG331, 4O2SM; yxu & kevo, RNA NG2R61 CG2R64 SG311 CG331 1.4500 1 0.00 ! 4O2SM, 2-(methylthio)-4(3H)-pyrimidinone, isg NG2R62 CG2R64 SG311 CG321 2.1200 2 180.00 ! BGAU BGCU GAU GCU; from NG2R62 CG2R64 SG311 CG331, 2SMPYR; yxu & kevo, RNA NG2R62 CG2R64 SG311 CG321 0.1900 4 180.00 ! BGAU BGCU GAU GCU; from NG2R62 CG2R64 SG311 CG331, 2SMPYR; yxu & kevo, RNA NG2R62 CG2R64 SG311 CG331 2.1200 2 180.00 ! 2SMPYR, 2-(methylthio)-pyrimidine, isg NG2R62 CG2R64 SG311 CG331 0.1900 4 180.00 ! 2SMPYR, 2-(methylthio)-pyrimidine, isg CG2R61 CG2R66 CG2R66 CG2R61 3.1000 2 180.00 ! from CG2R61 CG2R61 CG2R66 CG2R61, PENALTY= 5 F2F CG2R61 CG2R66 CG2R66 CG2R66 3.1000 2 180.00 ! from CG2R66 CG2R61 CG2R66 CG2R61, PENALTY= 5 PF5 CG2R61 CG2R66 CG2R66 FGR1 4.5000 2 180.00 ! from CG2R61 CG2R61 CG2R66 FGR1, PENALTY= 5 F2F PF5 CG2R66 CG2R66 CG2R66 CG2R66 3.1000 2 180.00 ! from CG2R66 CG2R61 CG2R66 CG2R61, PENALTY= 6.5 PF5 CG2R66 CG2R66 CG2R66 FGR1 4.5000 2 180.00 ! from CG2R66 CG2R61 CG2R66 FGR1, PENALTY= 5 PF5 FGR1 CG2R66 CG2R66 FGR1 4.1842 2 180.00 ! F2F, by ac_aa CG2R61 CG2R66 CG2R67 CG2R61 3.1000 2 180.00 ! PYO2F , from CG2R61 CG2R61 CG2R67 CG2R61, penalty= 5 CG2R61 CG2R66 CG2R67 CG2R67 3.1000 2 180.00 ! PYO2F , from CG2R61 CG2R61 CG2R67 CG2R67, penalty= 5 FGR1 CG2R66 CG2R67 CG2R61 4.5000 2 180.00 ! PYO2F , from CG2R61 CG2R61 CG2R66 FGR1, penalty= 30 FGR1 CG2R66 CG2R67 CG2R67 1.00 2 180.00 ! PYO2F , from NG2R60 CG2R61 CG2R67 CG2R67, penalty= 89 CG2R61 CG2R66 CG2RC0 CG2R51 4.0000 2 180.00 ! from CG2R61 CG2R61 CG2RC0 CG2R51, PENALTY= 5 4FW CG2R61 CG2R66 CG2RC0 CG2RC0 3.0000 2 180.00 ! from CG2R61 CG2R61 CG2RC0 CG2RC0, PENALTY= 5 4FW FGR1 CG2R66 CG2RC0 CG2R51 1.0706 2 180.00 ! 4FW, by ac_aa FGR1 CG2R66 CG2RC0 CG2RC0 4.5616 2 180.00 ! 4FW, by ac_aa CG2R61 CG2R67 CG2R67 CG2R61 0.8900 2 180.00 ! BIPHENYL ANALOGS, peml CG2R61 CG2R67 CG2R67 CG2R62 0.4600 2 180.00 ! pyo2b ,tune the middle 180 from CG2R61 CG2R67 CG2R67 CG2R61, penalty= 0.5 CG2R61 CG2R67 CG2R67 CG2R62 0.2300 4 0.00 ! low will down the two peaks;phs 4, 0 pyo2b , from CG2R61 CG2R67 CG2R67 CG2R61, penalty= 0.5 CG2R61 CG2R67 CG2R67 CG2RC0 2.00 2 180.00 ! CRBZ, carbazole, erh CG2R61 CG2R67 CG2R67 NG2R60 0.3750 1 0.00 ! 22BPY, 2,2'-bipyridine, kevo CG2R61 CG2R67 CG2R67 NG2R60 0.9400 2 180.00 ! 22BPY, 2,2'-bipyridine, kevo CG2R61 CG2R67 CG2R67 NG2R60 0.1900 3 180.00 ! 22BPY, 2,2'-bipyridine, kevo CG2R61 CG2R67 CG2R67 NG2R60 0.1600 4 0.00 ! 22BPY, 2,2'-bipyridine, kevo CG2R62 CG2R67 CG2R67 CG2R66 0.4300 2 180.00 ! compromise between pyo2f, pyo3f, piuf using weight on maxmin CG2R62 CG2R67 CG2R67 CG2R66 0.1200 4 0.00 ! compromise between pyo2f, pyo3f, piuf using weight on maxmin CG2R62 CG2R67 CG2R67 CG2R66 0.0200 6 180.00 ! compromise between pyo2f, pyo3f, piuf using weight on maxmin CG2RC0 CG2R67 CG2R67 CG2RC0 1.5000 2 180.00 ! CRBZ, carbazole, erh NG2R60 CG2R67 CG2R67 NG2R60 0.3750 1 180.00 ! 22BPY, 2,2'-bipyridine, kevo NG2R60 CG2R67 CG2R67 NG2R60 0.9400 2 180.00 ! 22BPY, 2,2'-bipyridine, kevo NG2R60 CG2R67 CG2R67 NG2R60 0.1900 3 0.00 ! 22BPY, 2,2'-bipyridine, kevo NG2R60 CG2R67 CG2R67 NG2R60 0.1600 4 0.00 ! 22BPY, 2,2'-bipyridine, kevo CG2R61 CG2R67 CG2RC0 CG2R61 0.0500 2 180.00 ! CRBZ, carbazole, erh CG2R61 CG2R67 CG2RC0 CG3C52 6.7500 2 180.00 ! FLRN, Fluorene, erh CG2R61 CG2R67 CG2RC0 NG2R51 3.00 2 180.00 ! CRBZ, carbazole, erh CG2R67 CG2R67 CG2RC0 CG2R61 3.5000 2 180.00 ! CRBZ, carbazole, erh CG2R67 CG2R67 CG2RC0 CG3C52 5.00 3 180.00 ! FLRN, Fluorene, erh CG2R67 CG2R67 CG2RC0 NG2R51 0.2500 2 180.00 ! CRBZ, carbazole, erh CG2R61 CG2R67 NG2R60 CG2R61 1.2000 2 180.00 ! 22BPY, 2,2'-bipyridine, from CG2R61 CG2R61 NG2R60 CG2R61, kevo CG2R67 CG2R67 NG2R60 CG2R61 3.1000 2 180.00 ! 22BPY, 2,2'-bipyridine, kevo CG2R61 CG2R67 NG2R67 CG2R62 0.3700 2 180.00 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone, isg CG2R61 CG2R67 NG2R67 CG2R62 0.2700 4 0.00 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone, isg CG2R61 CG2R67 NG2R67 CG2R62 0.0200 6 0.00 ! 1PH4PO, 1-phenyl-4(1H)-pyridinone, isg CG2R61 CG2R67 NG2R67 CG2R63 1.4500 2 180.00 ! 1PH2PO, 1-phenyl-2(1H)-pyridinone; from 1PH4PO; isg CG2R61 CG2R67 NG2R67 CG2R63 0.1400 4 180.00 ! 1PH2PO, 1-phenyl-2(1H)-pyridinone; from 1PH4PO; isg CG2R61 CG2R67 NG2R67 CG2R64 0.3700 2 180.00 ! 43PPY, 3-phenyl-4(3H)-pyrimidinone, isg CG2R61 CG2R67 NG2R67 CG2R64 0.2600 4 0.00 ! 43PPY, 3-phenyl-4(3H)-pyrimidinone, isg CG2R71 CG2R71 CG2R71 CG2R71 1.6000 2 180.00 ! AZUL, Azulene, kevo CG2R71 CG2R71 CG2R71 CG2RC7 1.6000 2 180.00 ! AZUL, Azulene, kevo CG2R71 CG2R71 CG2R71 HGR71 3.2000 2 180.00 ! AZUL, Azulene, kevo CG2RC7 CG2R71 CG2R71 HGR71 4.2000 2 180.00 ! AZUL, Azulene, kevo HGR71 CG2R71 CG2R71 HGR71 2.4000 2 180.00 ! AZUL, Azulene, kevo CG2R71 CG2R71 CG2RC7 CG2R51 3.00 2 180.00 ! AZUL, Azulene, kevo CG2R71 CG2R71 CG2RC7 CG2RC7 3.00 2 180.00 ! AZUL, Azulene, kevo HGR71 CG2R71 CG2RC7 CG2R51 3.1000 2 180.00 ! AZUL, Azulene, kevo HGR71 CG2R71 CG2RC7 CG2RC7 3.1000 2 180.00 ! AZUL, Azulene, kevo CG25C1 CG2RC0 CG2RC0 CG2R61 1.5000 2 180.00 ! MEOI, methyleneoxindole, kevo & xxwy CG25C1 CG2RC0 CG2RC0 NG2R51 1.00 2 180.00 ! MEOI, methyleneoxindole, kevo & xxwy CG25C2 CG2RC0 CG2RC0 CG2R61 1.5000 2 180.00 ! MEOI, methyleneoxindole, kevo & xxwy CG25C2 CG2RC0 CG2RC0 NG2R51 1.00 2 180.00 ! MEOI, methyleneoxindole, kevo & xxwy CG2R51 CG2RC0 CG2RC0 CG2R51 0.00 2 180.00 ! ISOI, isoindole, kevo CG2R51 CG2RC0 CG2RC0 CG2R61 1.5000 2 180.00 ! INDO/TRP (Kenno: 4.0 --> 1.5) CG2R51 CG2RC0 CG2RC0 CG3C52 5.00 2 180.00 ! INDE, indene, kevo CG2R51 CG2RC0 CG2RC0 NG2R51 6.5000 2 180.00 ! INDO/TRP CG2R51 CG2RC0 CG2RC0 NG2R62 3.5000 2 180.00 ! prf, ashalini CG2R51 CG2RC0 CG2RC0 OG2R50 8.5000 2 180.00 ! ZFUR, benzofuran, kevo CG2R51 CG2RC0 CG2RC0 SG2R50 8.5000 2 180.00 ! ZTHP, benzothiophene, kevo CG2R52 CG2RC0 CG2RC0 CG2R61 1.5000 2 180.00 ! INDA, 1H-indazole, kevo CG2R52 CG2RC0 CG2RC0 NG2R51 12.00 2 180.00 ! INDA, 1H-indazole, kevo CG2R61 CG2RC0 CG2RC0 CG2R61 3.00 2 180.00 ! INDO/TRP CG2R61 CG2RC0 CG2RC0 CG2R66 3.0000 2 180.00 ! from CG2R61 CG2RC0 CG2RC0 CG2R61, PENALTY= 1.5 4FW CG2R61 CG2RC0 CG2RC0 CG3C50 3.00 2 180.00 ! MSCH model for D3R, xxwy CG2R61 CG2RC0 CG2RC0 CG3C52 6.5000 2 180.00 ! 3HIN, 3H-indole, kevo CG2R61 CG2RC0 CG2RC0 NG2R50 1.5000 2 180.00 ! ZIMI, benzimidazole, kevo CG2R61 CG2RC0 CG2RC0 NG2R51 1.5000 2 180.00 ! INDO/TRP (Kenno: 4.0 --> 1.5) CG2R61 CG2RC0 CG2RC0 NG2R52 1.5000 2 180.00 ! 7MGe, from CG2R61 CG2RC0 CG2RC0 NG2R50, not optimized, yxu, RNA CG2R61 CG2RC0 CG2RC0 NG2R53 15.00 2 180.00 ! MSCH model for D3R, xxwy CG2R61 CG2RC0 CG2RC0 NG2R62 0.00 2 180.00 ! PUR9, purine(N9H), kevo CG2R61 CG2RC0 CG2RC0 NG3C51 6.00 2 180.00 ! INDI, indoline, kevo CG2R61 CG2RC0 CG2RC0 OG2R50 0.00 2 180.00 ! ZFUR, benzofuran, kevo CG2R61 CG2RC0 CG2RC0 OG3C51 4.00 2 180.00 ! ZDOL, 1,3-benzodioxole, pram & oashi CG2R61 CG2RC0 CG2RC0 SG2R50 0.00 2 180.00 ! ZTHP, benzothiophene, kevo CG2R61 CG2RC0 CG2RC0 BG201 1.3061 2 180.00 ! BICB,BINB Boronic acid, sr CG2R63 CG2RC0 CG2RC0 NG2R51 10.00 2 180.00 ! NA G CG2R63 CG2RC0 CG2RC0 NG2R52 5.00 2 180.00 ! 7MG, yxu, RNA CG2R63 CG2RC0 CG2RC0 NG2R61 2.00 2 180.00 ! DWG, from CG2R63 CG2RC0 CG2RC0 NG2R62, yxu, RNA CG2R63 CG2RC0 CG2RC0 NG2R62 2.00 2 180.00 ! NA G CG2R64 CG2RC0 CG2RC0 NG2R51 7.00 2 180.00 ! NA A CG2R64 CG2RC0 CG2RC0 NG2R62 2.00 2 180.00 ! NA A CG2R66 CG2RC0 CG2RC0 NG2R51 1.5000 2 180.00 ! from CG2R61 CG2RC0 CG2RC0 NG2R51, PENALTY= 1.5 4FW CG3C50 CG2RC0 CG2RC0 NG2R53 3.00 2 180.00 ! MSCH model for D3R, xxwy CG3C52 CG2RC0 CG2RC0 CG3C52 6.0001 2 180.00 ! IGL, by ac_aa CG3C52 CG2RC0 CG2RC0 NG2R50 6.5000 2 180.00 ! 3HIN, 3H-indole, kevo CG3C52 CG2RC0 CG2RC0 NG3C51 6.00 2 180.00 ! INDI, indoline, kevo CG3C52 CG2RC0 CG2RC0 BG201 2.2827 2 180.00 ! BICB,BINB Boronic acid, sr NG2R50 CG2RC0 CG2RC0 NG2R51 10.00 2 180.00 ! NA G NG2R50 CG2RC0 CG2RC0 NG2R61 5.3000 2 180.00 ! DWG, yxu, RNA NG2R50 CG2RC0 CG2RC0 NG2R62 7.00 2 180.00 ! NA A NG2R50 CG2RC0 CG2RC0 SG2R50 4.00 2 180.00 ! ZTHZ, benzothiazole, kevo NG2R51 CG2RC0 CG2RC0 NG2R62 8.5000 2 180.00 ! PUR7, purine(N7H), kevo NG2R52 CG2RC0 CG2RC0 NG2R52 5.00 2 180.00 ! 7MG, yxu, RNA NG2R52 CG2RC0 CG2RC0 NG2R62 5.5000 2 180.00 ! 7MG, yxu, RNA OG3C51 CG2RC0 CG2RC0 OG3C51 7.7000 2 180.00 ! ZDOL, 1,3-benzodioxole, pram & oashi CG2R61 CG2RC0 CG3C50 CG2R53 2.00 3 180.00 ! MSCH model for D3R, xxwy CG2R61 CG2RC0 CG3C50 CG321 2.00 3 180.00 ! MSCH model for D3R, xxwy CG2RC0 CG2RC0 CG3C50 CG2R53 2.00 3 180.00 ! MSCH model for D3R, xxwy CG2RC0 CG2RC0 CG3C50 CG321 2.00 3 180.00 ! MSCH model for D3R, xxwy CG2R61 CG2RC0 CG3C52 CG2R51 0.9000 3 0.00 ! INDE, indene, kevo CG2R61 CG2RC0 CG3C52 CG2R52 3.5000 3 0.00 ! 3HIN, 3H-indole, kevo CG2R61 CG2RC0 CG3C52 CG2RC0 0.9000 3 0.00 ! FLRN, Fluorene, erh CG2R61 CG2RC0 CG3C52 CG3C51 3.0000 2 180.00 ! from CG2R61 CG2RC0 CG3C52 CG3C52, PENALTY= 0.4 IGL CG2R61 CG2RC0 CG3C52 CG3C52 3.00 2 180.00 ! INDI, indoline, kevo CG2R61 CG2RC0 CG3C52 OG3C51 4.6890 2 180.00 ! BICB,BINB Boronic acid, sr CG2R61 CG2RC0 CG3C52 HGA2 0.5000 3 180.00 ! 3HIN, 3H-indole, kevo CG2R67 CG2RC0 CG3C52 CG2RC0 0.7500 3 180.00 ! FLRN, Fluorene, erh CG2R67 CG2RC0 CG3C52 HGA2 0.5000 3 0.00 ! FLRN, Fluorene, erh CG2RC0 CG2RC0 CG3C52 CG2R51 1.00 3 180.00 ! INDE, indene, kevo CG2RC0 CG2RC0 CG3C52 CG2R52 2.00 3 180.00 ! 3HIN, 3H-indole, kevo CG2RC0 CG2RC0 CG3C52 CG3C51 1.0300 3 180.00 ! from CG2RC0 CG2RC0 CG3C52 CG3C52, PENALTY= 0.4 IGL CG2RC0 CG2RC0 CG3C52 CG3C52 1.0300 3 180.00 ! INDI, indoline, kevo CG2RC0 CG2RC0 CG3C52 OG3C51 1.0300 3 180.00 ! BICB,BINB Boronic acid, sr CG2RC0 CG2RC0 CG3C52 HGA2 0.5000 3 0.00 ! 3HIN, 3H-indole, kevo CG2R61 CG2RC0 NG2R50 CG2R52 4.00 2 180.00 ! 3HIN, 3H-indole, kevo CG2R61 CG2RC0 NG2R50 CG2R53 15.00 2 180.00 ! ZIMI, benzimidazole, kevo CG2R63 CG2RC0 NG2R50 CG2R53 2.00 2 180.00 ! NA G CG2R64 CG2RC0 NG2R50 CG2R53 2.00 2 180.00 ! NA A CG2RC0 CG2RC0 NG2R50 CG2R52 4.00 2 180.00 ! 3HIN, 3H-indole, kevo CG2RC0 CG2RC0 NG2R50 CG2R53 6.00 2 180.00 ! NA G NG2R61 CG2RC0 NG2R50 CG2R51 2.00 2 180.00 ! DWG, yxu, RNA NG2R62 CG2RC0 NG2R50 CG2R53 2.00 2 180.00 ! PUR7, purine(N7H), kevo NG2RC0 CG2RC0 NG2R50 CG2R51 5.00 2 180.00 ! DWG, yxu, RNA CG2R61 CG2RC0 NG2R51 CG2R51 1.5000 2 180.00 ! NA bases CG2R61 CG2RC0 NG2R51 CG2R53 19.00 2 180.00 ! ZIMI, benzimidazole, kevo CG2R61 CG2RC0 NG2R51 CG2RC0 0.5000 2 180.00 ! CRBZ, carbazole, erh CG2R61 CG2RC0 NG2R51 NG2R50 3.00 2 180.00 ! INDA, 1H-indazole, kevo CG2R61 CG2RC0 NG2R51 OG301 0.0114 2 180.00 ! TOX, by ac_aa CG2R61 CG2RC0 NG2R51 HGP1 0.2000 2 180.00 ! INDO/TRP CG2R67 CG2RC0 NG2R51 CG2RC0 0.5000 2 180.00 ! CRBZ, carbazole, erh CG2R67 CG2RC0 NG2R51 HGP1 0.2500 2 180.00 ! CRBZ, carbazole, erh CG2RC0 CG2RC0 NG2R51 CG2R51 1.5000 2 180.00 ! NA bases CG2RC0 CG2RC0 NG2R51 CG2R53 6.00 2 180.00 ! NA G CG2RC0 CG2RC0 NG2R51 CG331 11.00 2 180.00 ! 9MAD, 9-Methyl-Adenine, kevo for gsk/ibm CG2RC0 CG2RC0 NG2R51 CG3C51 11.00 2 180.00 ! NA, glycosyl linkage CG2RC0 CG2RC0 NG2R51 CG3RC1 1.2000 2 180.00 ! PYRIDINE pyridine, yin CG2RC0 CG2RC0 NG2R51 NG2R50 6.5000 2 180.00 ! INDA, 1H-indazole, kevo CG2RC0 CG2RC0 NG2R51 OG301 0.3871 2 180.00 ! TOX, by ac_aa CG2RC0 CG2RC0 NG2R51 HGP1 0.8500 2 180.00 ! INDO/TRP NG2R61 CG2RC0 NG2R51 CG2R53 2.00 2 180.00 ! DWG, from NG2R62 CG2RC0 NG2R51 CG2R53, yxu, RNA NG2R61 CG2RC0 NG2R51 CG331 11.00 2 180.00 ! DWG, not optimized, yxu, RNA NG2R61 CG2RC0 NG2R51 HGP1 0.7000 2 180.00 ! DWG, yxu, RNA NG2R62 CG2RC0 NG2R51 CG2R51 2.00 2 180.00 ! prf, ashalini NG2R62 CG2RC0 NG2R51 CG2R53 2.00 2 180.00 ! NA G NG2R62 CG2RC0 NG2R51 CG331 11.00 2 180.00 ! 9MAD, 9-Methyl-Adenine, kevo for gsk/ibm NG2R62 CG2RC0 NG2R51 CG3C51 11.00 2 180.00 ! NA, glycosyl linkage NG2R62 CG2RC0 NG2R51 CG3RC1 1.2000 2 180.00 ! PYRIDINE pyridine, yin NG2R62 CG2RC0 NG2R51 HGP1 1.2000 2 180.00 ! NA G CG2R61 CG2RC0 NG2R52 CG2R53 12.00 2 180.00 ! 7MGe, from CG2R51 CG2R51 NG2R52 CG2R53, not optimized, yxu, RNA CG2R61 CG2RC0 NG2R52 CG334 6.00 2 180.00 ! 7MGe, from CG2R51 CG2R52 NG2R52 CG3C54, not optimized, yxu, RNA CG2R63 CG2RC0 NG2R52 CG2R53 2.00 2 180.00 ! 7MG, from CG2R63 CG2RC0 NG2R50 CG2R53, yxu, RNA CG2R63 CG2RC0 NG2R52 CG334 3.00 2 180.00 ! 7MG, yxu, RNA CG2RC0 CG2RC0 NG2R52 CG2R53 3.00 2 180.00 ! 7MG, yxu, RNA CG2RC0 CG2RC0 NG2R52 CG334 5.5000 2 180.00 ! 7MG, yxu, RNA CG2RC0 CG2RC0 NG2R52 HGP2 1.6000 2 180.00 ! 7MG, yxu, RNA NG2R62 CG2RC0 NG2R52 CG2R53 2.00 2 180.00 ! 7MG, from NG2R62 CG2RC0 NG2R50 CG2R53, yxu, RNA NG2R62 CG2RC0 NG2R52 CG334 3.00 2 180.00 ! 7MG, yxu, RNA NG2R62 CG2RC0 NG2R52 HGP2 1.6000 2 180.00 ! 7MG, yxu, RNA CG2R61 CG2RC0 NG2R53 CG2R53 3.00 2 180.00 ! MSCH model for D3R, xxwy CG2R61 CG2RC0 NG2R53 CG331 1.00 2 180.00 ! MSCH model for D3R, xxwy CG2RC0 CG2RC0 NG2R53 CG2R53 6.00 2 180.00 ! MSCH model for D3R, xxwy CG2RC0 CG2RC0 NG2R53 CG331 1.00 2 180.00 ! MSCH model for D3R, xxwy CG2RC0 CG2RC0 NG2R61 CG2RC0 0.00 2 180.00 ! DWG, yxu, RNA CG2RC0 CG2RC0 NG2R61 CG331 0.3200 2 180.00 ! MWG, yxu, RNA CG2RC0 CG2RC0 NG2R61 HGP1 0.4500 2 180.00 ! DWG, yxu, RNA NG2R50 CG2RC0 NG2R61 CG2RC0 0.00 2 180.00 ! DWG, yxu, RNA NG2R50 CG2RC0 NG2R61 CG331 0.2000 2 180.00 ! MWG, yxu, RNA NG2R50 CG2RC0 NG2R61 HGP1 0.8000 2 180.00 ! DWG, yxu, RNA NG2R51 CG2RC0 NG2R61 CG2RC0 0.00 2 180.00 ! DWG, yxu, RNA NG2R51 CG2RC0 NG2R61 CG331 0.2000 2 180.00 ! MWG, yxu, RNA NG2R51 CG2RC0 NG2R61 HGP1 0.4500 2 180.00 ! DWG, yxu, RNA NG2RC0 CG2RC0 NG2R61 CG2RC0 0.00 2 180.00 ! DWG, yxu, RNA NG2RC0 CG2RC0 NG2R61 CG331 0.2000 2 180.00 ! MWG, yxu, RNA NG2RC0 CG2RC0 NG2R61 HGP1 0.6000 2 180.00 ! DWG, yxu, RNA CG2RC0 CG2RC0 NG2R62 CG2R64 0.2000 2 180.00 ! NA G NG2R50 CG2RC0 NG2R62 CG2R64 2.00 2 180.00 ! PUR7, purine(N7H), kevo NG2R51 CG2RC0 NG2R62 CG2R64 2.00 2 180.00 ! NA G NG2R52 CG2RC0 NG2R62 CG2R64 2.00 2 180.00 ! 7MG, from NG2R51 CG2RC0 NG2R62 CG2R64, yxu, RNA CG2R51 CG2RC0 NG2RC0 CG2R51 8.00 2 180.00 ! INDZ, indolizine, kevo CG2R51 CG2RC0 NG2RC0 CG2R61 1.00 2 180.00 ! INDZ, indolizine, kevo CG2R61 CG2RC0 NG2RC0 CG2R51 1.00 2 180.00 ! INDZ, indolizine, kevo CG2R61 CG2RC0 NG2RC0 CG2R61 0.8000 2 180.00 ! INDZ, indolizine, kevo NG2R50 CG2RC0 NG2RC0 CG2R51 7.00 2 180.00 ! DWG, yxu, RNA NG2R50 CG2RC0 NG2RC0 CG2R63 3.00 2 180.00 ! DWG, yxu, RNA NG2R61 CG2RC0 NG2RC0 CG2R51 7.3000 2 180.00 ! DWG, yxu, RNA NG2R61 CG2RC0 NG2RC0 CG2R63 0.6000 2 180.00 ! DWG, yxu, RNA CG2R61 CG2RC0 NG3C51 CG3C52 4.00 2 180.00 ! INDI, indoline, kevo CG2R61 CG2RC0 NG3C51 HGP1 0.00 3 0.00 ! INDI, indoline, kevo CG2RC0 CG2RC0 NG3C51 CG3C52 1.9600 3 0.00 ! INDI, indoline, kevo CG2RC0 CG2RC0 NG3C51 HGP1 0.00 3 0.00 ! INDI, indoline, kevo CG2R61 CG2RC0 OG2R50 CG2R51 8.5000 2 180.00 ! ZFUR, benzofuran, kevo CG2RC0 CG2RC0 OG2R50 CG2R51 8.5000 2 180.00 ! ZFUR, benzofuran, kevo CG2R61 CG2RC0 OG3C51 CG3C52 0.3000 2 180.00 ! ZDOL, 1,3-benzodioxole, pram & oashi CG2RC0 CG2RC0 OG3C51 CG3C52 0.3000 2 180.00 ! ZDOL, 1,3-benzodioxole, pram & oashi & kevo CG2R61 CG2RC0 SG2R50 CG2R51 8.5000 2 180.00 ! ZTHP, benzothiophene, kevo CG2R61 CG2RC0 SG2R50 CG2R53 3.00 2 180.00 ! ZTHZ, benzothiazole, kevo CG2RC0 CG2RC0 SG2R50 CG2R51 8.5000 2 180.00 ! ZTHP, benzothiophene, kevo CG2RC0 CG2RC0 SG2R50 CG2R53 3.00 2 180.00 ! ZTHZ, benzothiazole, kevo CG2R61 CG2RC0 BG201 OG2D2 2.2611 2 180.00 ! BINB, Boronic acid, sr CG2R61 CG2RC0 BG201 OG311 2.5536 2 180.00 ! BICB, Boronic acid, sr CG2R61 CG2RC0 BG201 OG3C51 1.5009 2 0.00 ! BICB,BINB Boronic acid, sr CG2RC0 CG2RC0 BG201 OG2D2 3.9790 3 0.00 ! BINB, Boronic acid, sr CG2RC0 CG2RC0 BG201 OG311 4.6207 3 0.00 ! BICB, Boronic acid, sr CG2RC0 CG2RC0 BG201 OG3C51 1.3430 3 180.00 ! BICB,BINB Boronic acid, sr CG2R51 CG2RC7 CG2RC7 CG2R51 3.00 2 180.00 ! AZUL, Azulene, kevo CG2R51 CG2RC7 CG2RC7 CG2R71 0.00 2 180.00 ! AZUL, Azulene, kevo CG2R71 CG2RC7 CG2RC7 CG2R71 0.00 2 180.00 ! AZUL, Azulene, kevo CG2D1 CG301 CG311 CG311 0.2000 3 0.00 ! CHL1, Cholesterol from X CTL1 CTL1 X; also consistent with RETINOL TMCH CG2D1 CG301 CG311 CG321 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2D1 CG301 CG311 HGA1 0.1950 3 0.00 ! NA, sugar CG311 CG301 CG311 CG311 0.2000 3 0.00 ! CA, Cholic Acid, cacha, 03/06 reset to default by kevo CG311 CG301 CG311 CG321 0.2000 3 0.00 ! CA, Cholic Acid, cacha, 03/06 reset to default by kevo CG311 CG301 CG311 HGA1 0.1950 3 0.00 ! CA, Cholic Acid, cacha, 03/06 reset to default by kevo CG321 CG301 CG311 CG2O1 0.2000 3 0.00 ! from CG2O1 CG311 CG311 CG321, PENALTY= 8 4HH LYX CG321 CG301 CG311 CG311 0.2000 3 0.00 ! CA, Cholic Acid, cacha, 03/06 reset to default by kevo CG321 CG301 CG311 CG321 0.2000 3 0.00 ! CA, Cholic Acid, cacha, 03/06 reset to default by kevo CG321 CG301 CG311 OG311 0.1400 3 0.00 ! from CG311 CG311 CG311 OG311, PENALTY= 8.6 4HH LYX CG321 CG301 CG311 HGA1 0.1950 3 0.00 ! CA, Cholic Acid, cacha, 03/06 reset to default by kevo CG331 CG301 CG311 CG2O1 0.2000 3 0.00 ! from CG2O1 CG311 CG311 CG331, PENALTY= 8 4HH LYX CG331 CG301 CG311 CG311 0.2000 3 0.00 ! CA, Cholic Acid, cacha, 03/06 reset to default by kevo CG331 CG301 CG311 CG321 0.2000 3 0.00 ! CA, Cholic Acid, cacha, 03/06 reset to default by kevo CG331 CG301 CG311 CG331 0.2000 3 0.00 ! from CG331 CG301 CG311 CG321, PENALTY= 0.9 TS9 CG331 CG301 CG311 OG311 0.1400 3 0.00 ! from CG311 CG311 CG311 OG311, PENALTY= 9.5 4HH LYX TS9 CG331 CG301 CG311 HGA1 0.1950 3 0.00 ! CA, Cholic Acid, cacha, 03/06 reset to default by kevo OG311 CG301 CG311 CG331 0.8000 3 0.00 ! from OG301 CG301 CG321 CG331, PENALTY= 9 TS9 OG311 CG301 CG311 OG311 0.8077 1 180.00 ! TS9, by ac_aa OG311 CG301 CG311 OG311 0.4765 3 0.00 ! TS9, by ac_aa OG311 CG301 CG311 HGA1 0.1950 3 0.00 ! from OG311 CG311 CG311 HGA1, PENALTY= 8 TS9 CG2D1 CG301 CG321 CG321 0.2000 3 0.00 ! CHL1, Cholesterol from X CTL1 CTL2 X; also consistent with RETINOL TMCH CG2D1 CG301 CG321 HGA2 0.1950 3 0.00 ! NA, sugar CG2DC1 CG301 CG321 CG321 0.2000 3 0.00 ! RETINOL TMCH CG2DC1 CG301 CG321 HGA2 0.1900 3 0.00 ! RETINOL TMCH CG2DC2 CG301 CG321 CG321 0.2000 3 0.00 ! RETINOL TMCH CG2DC2 CG301 CG321 HGA2 0.1900 3 0.00 ! RETINOL TMCH CG311 CG301 CG321 CG321 0.2000 3 0.00 ! CA, Cholic Acid, cacha, 03/06 CG311 CG301 CG321 OG303 0.2000 3 180.00 ! from CG321 CG311 CG321 OG303, PENALTY= 8.6 4HH LYX CG311 CG301 CG321 HGA2 0.1950 3 0.00 ! CA, Cholic Acid, cacha, 03/06 reset to default by kevo CG321 CG301 CG321 CG311 0.2000 3 0.00 ! from CG321 CG301 CG321 CG321, PENALTY= 0.6 ADAM CG321 CG301 CG321 CG321 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG321 CG301 CG321 HGA2 0.1950 3 0.00 ! CHOLEST cholesterol reset to default by kevo CG331 CG301 CG321 CG321 0.2000 3 0.00 ! RETINOL TMCH CG331 CG301 CG321 CG331 0.4400 1 0.00 ! DMBU, dimethoxybutane, sna CG331 CG301 CG321 CG331 0.0200 2 180.00 ! DMBU, dimethoxybutane, sna CG331 CG301 CG321 CG331 0.7300 3 180.00 ! DMBU, dimethoxybutane, sna CG331 CG301 CG321 OG303 0.2000 3 180.00 ! from CG321 CG311 CG321 OG303, PENALTY= 8.9 4HH LYX CG331 CG301 CG321 SG3O3 0.9380 1 180.00 ! M2S, by ac_aa CG331 CG301 CG321 SG3O3 0.3839 2 0.00 ! M2S, by ac_aa CG331 CG301 CG321 SG3O3 0.1791 3 0.00 ! M2S, by ac_aa CG331 CG301 CG321 HGA2 0.1950 3 0.00 ! RETINOL TMCH kevo: reset to default OG301 CG301 CG321 CG331 0.8000 3 0.00 ! DMBU, dimethoxybutane, sna OG301 CG301 CG321 HGA2 0.1600 3 0.00 ! DMBU, dimethoxybutane, sna CG2D1 CG301 CG331 HGA3 0.1600 3 0.00 ! CHL1, Cholesterol from RETINOL TMCH (X CTL1 CTL3 X seems woefully inaccurate) CG2DC1 CG301 CG331 HGA3 0.1600 3 0.00 ! RETINOL TMCH CG2DC2 CG301 CG331 HGA3 0.1600 3 0.00 ! RETINOL TMCH CG2O3 CG301 CG331 HGA3 0.2000 3 0.00 ! AMOL, alpha-methoxy-lactic acid, og CG2R61 CG301 CG331 HGA3 0.0400 3 0.00 ! from CG2R61 CG311 CG331 HGA3, PENALTY= 8 TBP4 CG311 CG301 CG331 HGA3 0.1600 3 0.00 ! CA, Cholic Acid, cacha, 03/06 reset to default by kevo CG321 CG301 CG331 HGA3 0.1600 3 0.00 ! RETINOL TMCH CG331 CG301 CG331 HGA3 0.1600 3 0.00 ! RETINOL TMCH OG301 CG301 CG331 HGA3 0.1600 3 0.00 ! AMOL, alpha-methoxy-lactic acid, og OG302 CG301 CG331 HGA3 0.1600 3 0.00 ! AMGT, Alpha Methyl Gamma Tert Butyl Glu Acid CDCA Amide, cacha reset to default by kevo OG303 CG301 CG331 HGA3 0.1600 3 0.00 ! from OG302 CG301 CG331 HGA3, PENALTY= 2.5 QPA OG311 CG301 CG331 HGA3 0.1400 3 0.00 ! AMOL, alpha-methoxy-lactic acid, og SG311 CG301 CG331 HGA3 0.1896 3 0.00 ! LE1, by ac_aa CLGA3 CG301 CG331 HGA3 0.2700 3 0.00 ! TCLE BRGA3 CG301 CG331 HGA3 0.2600 3 0.00 ! TBRE CG2O3 CG301 OG301 CG331 0.2000 3 0.00 ! AMOL, alpha-methoxy-lactic acid, og CG321 CG301 OG301 CG331 1.1500 1 0.00 ! DMBU, dimethoxybutane, sna CG321 CG301 OG301 CG331 0.2300 2 180.00 ! DMBU, dimethoxybutane, sna CG321 CG301 OG301 CG331 0.4900 3 0.00 ! DMBU, dimethoxybutane, sna CG331 CG301 OG301 CG331 0.4000 1 0.00 ! AMOL, alpha-methoxy-lactic acid, og CG331 CG301 OG301 CG331 0.4900 3 0.00 ! AMOL, alpha-methoxy-lactic acid, og OG301 CG301 OG301 CG331 0.5100 1 0.00 ! DMOP, dimethoxypropane, sna OG301 CG301 OG301 CG331 0.6700 2 0.00 ! DMOP, dimethoxypropane, sna OG301 CG301 OG301 CG331 0.2600 3 0.00 ! DMOP, dimethoxypropane, sna OG311 CG301 OG301 CG331 0.4100 1 180.00 ! AMOL, alpha-methoxy-lactic acid, og OG311 CG301 OG301 CG331 0.8900 2 0.00 ! AMOL, alpha-methoxy-lactic acid, og OG311 CG301 OG301 CG331 0.0500 3 0.00 ! AMOL, alpha-methoxy-lactic acid, og CG331 CG301 OG302 CG2O2 0.00 3 0.00 ! AMGT, Alpha Methyl Gamma Tert Butyl Glu Acid CDCA Amide, cacha CG2O3 CG301 OG303 PG1 0.4051 1 180.00 ! QPA, by ac_aa CG2O3 CG301 OG303 PG1 2.2664 2 0.00 ! QPA, by ac_aa CG2O3 CG301 OG303 PG1 0.2785 3 180.00 ! QPA, by ac_aa CG331 CG301 OG303 PG1 0.4000 1 180.00 ! from CG331 CG311 OG303 PG2, PENALTY= 9 QPA CG331 CG301 OG303 PG1 0.3000 2 0.00 ! from CG331 CG311 OG303 PG2, PENALTY= 9 QPA CG331 CG301 OG303 PG1 0.1000 3 0.00 ! from CG331 CG311 OG303 PG2, PENALTY= 9 QPA SG311 CG301 OG303 PG1 1.0189 1 180.00 ! QPA, by ac_aa SG311 CG301 OG303 PG1 0.3358 2 0.00 ! QPA, by ac_aa SG311 CG301 OG303 PG1 0.3089 3 0.00 ! QPA, by ac_aa CG2O3 CG301 OG311 HGP1 0.8200 3 180.00 ! AMOL, alpha-methoxy-lactic acid, og CG311 CG301 OG311 HGP1 1.1300 1 0.00 ! from CG331 CG301 OG311 HGP1, PENALTY= 1.5 TS9 CG311 CG301 OG311 HGP1 0.1400 2 0.00 ! from CG331 CG301 OG311 HGP1, PENALTY= 1.5 TS9 CG311 CG301 OG311 HGP1 0.2400 3 0.00 ! from CG331 CG301 OG311 HGP1, PENALTY= 1.5 TS9 CG331 CG301 OG311 HGP1 1.1300 1 0.00 ! AMOL, alpha-methoxy-lactic acid, og CG331 CG301 OG311 HGP1 0.1400 2 0.00 ! AMOL, alpha-methoxy-lactic acid, og CG331 CG301 OG311 HGP1 0.2400 3 0.00 ! AMOL, alpha-methoxy-lactic acid, og OG301 CG301 OG311 HGP1 1.5500 1 0.00 ! AMOL, alpha-methoxy-lactic acid, og OG301 CG301 OG311 HGP1 1.1700 2 0.00 ! AMOL, alpha-methoxy-lactic acid, og OG301 CG301 OG311 HGP1 1.0700 3 0.00 ! AMOL, alpha-methoxy-lactic acid, og CG2O3 CG301 SG311 CG321 0.8471 1 180.00 ! QPA, by ac_aa CG2O3 CG301 SG311 CG321 1.1107 2 180.00 ! QPA, by ac_aa CG2O3 CG301 SG311 CG321 1.1505 3 0.00 ! QPA, by ac_aa CG331 CG301 SG311 CG321 1.3377 1 0.00 ! QPA, by ac_aa CG331 CG301 SG311 CG321 0.2561 3 0.00 ! QPA, by ac_aa CG331 CG301 SG311 HGP3 12.0589 1 0.00 ! LE1, by ac_aa CG331 CG301 SG311 HGP3 2.0661 2 0.00 ! LE1, by ac_aa CG331 CG301 SG311 HGP3 0.2262 3 0.00 ! LE1, by ac_aa OG303 CG301 SG311 CG321 0.3977 1 0.00 ! QPA, by ac_aa OG303 CG301 SG311 CG321 0.8340 2 180.00 ! QPA, by ac_aa OG303 CG301 SG311 CG321 0.1504 3 0.00 ! QPA, by ac_aa FGA3 CG302 CG311 CG321 0.2548 3 0.00 ! from FGA3 CG302 CG311 CG331, TFLE FGA3 CG302 CG311 CG331 0.2548 3 0.00 ! TFLE, by ac_aa FGA3 CG302 CG311 HGA1 0.1580 3 0.00 ! from FGA3 CG302 CG321 HGA2, PENALTY= 4 TFLE FGA3 CG302 CG314 CG2O3 1.1723 3 0.00 ! FLA, by ac_aa FGA3 CG302 CG314 NG3P3 0.8650 3 180.00 ! FLA, by ac_aa FGA3 CG302 CG314 HGA1 0.1580 3 0.00 ! from FGA3 CG302 CG321 HGA2, PENALTY= 5 FLA FGA3 CG302 CG321 OG311 0.2500 3 0.00 ! TFE, Trifluoroethanol FGA3 CG302 CG321 HGA2 0.1580 3 0.00 ! TFE, Trifluoroethanol FGA3 CG302 CG331 HGA3 0.1580 3 0.00 ! FLUROALK fluoro_alkanes CG2O1 CG311 CG311 CG321 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O1 CG311 CG311 CG331 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O1 CG311 CG311 OG311 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O1 CG311 CG311 HGA1 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O2 CG311 CG311 CG321 0.2000 3 0.00 ! HWG, from CG2O1 CG311 CG311 CG321, yxu, RNA CG2O2 CG311 CG311 CG331 0.2000 3 0.00 ! 6AH, from CG2O1 CG311 CG311 CG331, yxu, RNA CG2O2 CG311 CG311 OG301 2.00 1 180.00 ! PBG, from amba, yxu, RNA CG2O2 CG311 CG311 OG301 0.8000 2 0.00 ! PBG, from amba, yxu, RNA CG2O2 CG311 CG311 OG311 0.2000 3 0.00 ! HWG, from CG2O1 CG311 CG311 OG311, yxu, RNA CG2O2 CG311 CG311 HGA1 0.2000 3 0.00 ! HWG, from CG2O1 CG311 CG311 HGA1, yxu, RNA CG2O3 CG311 CG311 CG321 0.2000 3 0.00 ! PROT C-terminal AA - standard parameter CG2O3 CG311 CG311 CG331 0.2000 3 0.00 ! PROT C-terminal AA - standard parameter CG2O3 CG311 CG311 OG311 0.2000 3 0.00 ! PROT C-terminal AA - standard parameter CG2O3 CG311 CG311 HGA1 0.2000 3 0.00 ! PROT C-terminal AA - standard parameter CG2O4 CG311 CG311 CG331 0.2000 3 0.00 ! amba, from CG2O1 CG311 CG311 CG331, not optimized, yxu, RNA CG2O4 CG311 CG311 OG301 2.00 1 180.00 ! amba, yxu, RNA CG2O4 CG311 CG311 OG301 0.8000 2 0.00 ! amba, yxu, RNA CG2O4 CG311 CG311 HGA1 0.2000 3 0.00 ! amba, from CG2O1 CG311 CG311 HGA1, not optimized, yxu, RNA CG2R53 CG311 CG311 CG331 0.0400 3 0.00 ! from CG2R52 CG321 CG321 CG321, PENALTY= 9.9 CRF B2H CRO CG2R53 CG311 CG311 OG311 0.2000 3 0.00 ! from CG2O1 CG311 CG321 OG311, B2H CG2R53 CG311 CG311 HGA1 0.2000 3 0.00 ! from HGA1 CG311 CG321 CG2R51, PENALTY= 6.5 CRF B2H CRO CG301 CG311 CG311 CG311 0.2000 3 0.00 ! CA, Cholic Acid, cacha, 03/06 CG301 CG311 CG311 CG321 0.2000 3 0.00 ! DCA, Deoxycholic Acid, cacha, 03/06 CG301 CG311 CG311 CG3RC1 0.2000 3 0.00 ! CA, Cholic Acid, cacha, 02/08 CG301 CG311 CG311 HGA1 0.1950 3 0.00 ! CA, Cholic Acid, cacha, 03/06 reset to default by kevo CG311 CG311 CG311 CG321 0.5000 4 180.00 ! NA bkb CG311 CG311 CG311 CG331 0.50 4 180.0 ! flavin CG311 CG311 CG311 OG311 0.1400 3 0.00 ! PROT, hydroxyl wild card CG311 CG311 CG311 HGA1 0.1950 3 0.00 ! NA, sugar CG321 CG311 CG311 CG321 0.5000 4 180.00 ! NA, sugar CG321 CG311 CG311 CG331 0.5000 4 180.00 ! from CG321 CG311 CG311 CG321, PENALTY= 0.9 ILX CG321 CG311 CG311 CG3RC1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG321 CG311 CG311 NG2S1 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG321 CG311 CG311 NG321 0.4000 1 0.00 ! BUGn, from aboh, yxu, RNA CG321 CG311 CG311 NG321 0.8000 3 0.00 ! BUGn, from aboh, yxu, RNA CG321 CG311 CG311 OG311 0.14 3 0.0 ! flavin CG321 CG311 CG311 HGA1 0.1950 3 0.00 ! NA, sugar CG331 CG311 CG311 CG331 0.5000 4 180.00 ! aboh, from CG321 CG311 CG311 CG321, not optimized, yxu, RNA CG331 CG311 CG311 NG2S1 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG331 CG311 CG311 NG321 0.4000 1 0.00 ! aboh, yxu, RNA CG331 CG311 CG311 NG321 0.8000 3 0.00 ! aboh, yxu, RNA CG331 CG311 CG311 OG311 0.14 3 0.0 ! flavin CG331 CG311 CG311 HGA1 0.1950 3 0.00 ! NA, sugar CG3RC1 CG311 CG311 OG311 0.6000 1 0.00 ! CARBOCY carbocyclic sugars CG3RC1 CG311 CG311 OG311 0.7000 3 0.00 ! CARBOCY carbocyclic sugars CG3RC1 CG311 CG311 HGA1 0.1500 3 0.00 ! CARBOCY carbocyclic sugar NG2S1 CG311 CG311 OG301 1.8000 1 180.00 ! PBG, yxu, RNA NG2S1 CG311 CG311 OG311 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 NG2S1 CG311 CG311 HGA1 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 NG321 CG311 CG311 OG311 0.4000 1 180.00 ! BUGn, from aboh, yxu, RNA NG321 CG311 CG311 OG311 0.8000 3 0.00 ! BUGn, from aboh, yxu, RNA NG321 CG311 CG311 HGA1 0.5000 3 0.00 ! BUGn, from aboh, yxu, RNA OG301 CG311 CG311 HGA1 0.1950 3 0.00 ! PBG, yxu, RNA OG311 CG311 CG311 OG311 0.20 3 0.0 ! flavin OG311 CG311 CG311 HGA1 0.1950 3 0.00 ! NA, sugar HGA1 CG311 CG311 HGA1 0.1950 3 0.00 ! NA, sugar CG321 CG311 CG314 CG2O1 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG321 CG311 CG314 CG2O3 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG321 CG311 CG314 NG3P3 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG321 CG311 CG314 HGA1 0.1950 3 0.00 ! PROT N-terminal AA - standard parameter collided with NA, sugar CG331 CG311 CG314 CG2O1 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG331 CG311 CG314 CG2O3 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG331 CG311 CG314 NG3P3 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG331 CG311 CG314 HGA1 0.1950 3 0.00 ! PROT N-terminal AA - standard parameter collided with NA, sugar OG311 CG311 CG314 CG2O3 0.2000 3 0.00 ! BUG, from CG2O3 CG311 CG311 OG311, yxu, RNA OG311 CG311 CG314 NG3P3 0.2000 3 0.00 ! BUG, from NG3P3 CG314 CG321 OG311, yxu, RNA OG311 CG311 CG314 HGA1 0.1950 3 0.00 ! BUG, from OG311 CG311 CG311 HGA1, yxu, RNA HGA1 CG311 CG314 CG2O1 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 HGA1 CG311 CG314 CG2O3 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 HGA1 CG311 CG314 NG3P3 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 HGA1 CG311 CG314 HGA1 0.1950 3 0.00 ! NPROT N-terminal AA - standard parameter collided with A, sugar CG2D1 CG311 CG321 CG321 0.1400 1 180.00 ! from CG2D1 CG321 CG321 CG321, PENALTY= 4 ACZ CG2D1 CG311 CG321 CG321 0.1700 2 0.00 ! from CG2D1 CG321 CG321 CG321, PENALTY= 4 ACZ CG2D1 CG311 CG321 CG321 0.0500 3 180.00 ! from CG2D1 CG321 CG321 CG321, PENALTY= 4 ACZ CG2D1 CG311 CG321 CG331 0.1400 1 180.00 ! sidechai , from CG2D1 CG321 CG321 CG331, penalty= 4 ACZ CG2D1 CG311 CG321 CG331 0.1700 2 0.00 ! sidechai , from CG2D1 CG321 CG321 CG331, penalty= 4 ACZ CG2D1 CG311 CG321 CG331 0.0500 3 180.00 ! sidechai , from CG2D1 CG321 CG321 CG331, penalty= 4 ACZ CG2D1 CG311 CG321 HGA2 0.1950 3 0.00 ! from CG2D1 CG321 CG321 HGA2, PENALTY= 4 ACZ CG2O1 CG311 CG321 CG2O1 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O1 CG311 CG321 CG2O3 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O1 CG311 CG321 CG2R51 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O1 CG311 CG321 CG2R61 0.0400 3 0.00 ! PROT 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 CG2O1 CG311 CG321 CG311 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O1 CG311 CG321 CG321 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O1 CG311 CG321 NG2S0 0.4500 3 0.00 ! MDU, yxu, RNA CG2O1 CG311 CG321 OG311 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O1 CG311 CG321 SG301 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O1 CG311 CG321 SG311 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O1 CG311 CG321 HGA2 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O2 CG311 CG321 CG2O2 0.2000 3 0.00 ! 576P, standard param CG2O2 CG311 CG321 CG321 0.2000 3 0.00 ! AMGA, Alpha Methyl Glu Acid CDCA Amide, cacha CG2O2 CG311 CG321 CG331 0.2000 3 0.00 ! from CG2O2 CG311 CG321 CG321, penalty= 0.9 CGUH CG2O2 CG311 CG321 HGA2 0.2000 3 0.00 ! AMGA, Alpha Methyl Glu Acid CDCA Amide, cacha CG2O3 CG311 CG321 CG2O1 0.2000 3 0.00 ! PROT C-terminal AA - standard parameter CG2O3 CG311 CG321 CG2O3 0.2000 3 0.00 ! drug design project, xxwy CG2O3 CG311 CG321 CG2R51 0.2000 3 0.00 ! PROT C-terminal AA - standard parameter CG2O3 CG311 CG321 CG2R61 0.0400 3 0.00 ! PROT 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 CG2O3 CG311 CG321 CG311 0.2000 3 0.00 ! PROT C-terminal AA - standard parameter CG2O3 CG311 CG321 CG321 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O3 CG311 CG321 CG331 0.2000 3 0.00 ! from CG2O3 CG311 CG321 CG321, penalty= 0.9 CGU CGUH CG2O3 CG311 CG321 NG3C51 1.0211 1 0.00 ! PR4, by ac_aa CG2O3 CG311 CG321 NG3C51 0.4015 2 180.00 ! PR4, by ac_aa CG2O3 CG311 CG321 NG3C51 0.2143 3 0.00 ! PR4, by ac_aa CG2O3 CG311 CG321 OG311 0.2000 3 0.00 ! PROT C-terminal AA - standard parameter CG2O3 CG311 CG321 SG301 0.2000 3 0.00 ! PROT C-terminal AA - standard parameter CG2O3 CG311 CG321 SG311 0.2000 3 0.00 ! PROT C-terminal AA - standard parameter CG2O3 CG311 CG321 HGA2 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O4 CG311 CG321 HGA2 0.2000 3 0.00 ! from CG2O2 CG311 CG321 HGA2, PENALTY= 2 LED CG2R53 CG311 CG321 CG2O3 0.0400 3 0.00 ! from CG2R61 CG311 CG321 CG2O3, PENALTY= 8.5 DYG CG2R53 CG311 CG321 CG2R51 0.0400 3 0.00 ! from CG2R51 CG321 CG321 CG321, CR8D CG2R53 CG311 CG321 CG321 0.0400 3 0.00 ! from CG2R52 CG321 CG321 CG321, PENALTY= 5 CH6 CG2R53 CG311 CG321 OG311 0.2000 3 0.00 ! from CG2O1 CG311 CG321 OG311, SWG CG2R53 CG311 CG321 HGA2 0.2000 3 0.00 ! from CG2R52 CG321 CG321 HGA2, PENALTY= 5 SWG GYS CH6 CR8D DYG CG2R61 CG311 CG321 CG2O3 0.0400 3 0.00 ! FBIC(R/S), Fatty Binding Inhibitior C, cacha CG2R61 CG311 CG321 HGA2 0.00 3 0.00 ! Slack parameter from difluorotoluene picked up by FBIC ==> RE-OPTIMIZE !!! CG301 CG311 CG321 CG311 0.2000 3 0.00 ! CA, Cholic Acid, cacha, 03/06 CG301 CG311 CG321 CG321 0.2000 3 0.00 ! DCA, Deoxycholic Acid, cacha, 03/06 CG301 CG311 CG321 HGA2 0.1950 3 0.00 ! CA, Cholic Acid, cacha, 03/06 reset to default by kevo CG302 CG311 CG321 HGA2 0.0462 3 180.00 ! from CG302 CG311 CG331 HGA3, TFLE CG311 CG311 CG321 CG2D1 0.2000 3 0.00 ! CHL1, Cholesterol CG311 CG311 CG321 CG2R51 0.3500 3 0.00 ! HWG, from hpiz, yxu, RNA CG311 CG311 CG321 CG311 0.2000 3 0.00 ! CA, Cholic Acid, reset to default by kevo CG311 CG311 CG321 CG321 0.2000 3 0.00 ! CHL1, Cholesterol reset to default by kevo CG311 CG311 CG321 CG331 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG311 CG311 CG321 NG2R61 0.20 3 0.0 ! flavin CG311 CG311 CG321 NG301 0.20 3 0.0 ! flavin CG311 CG311 CG321 OG303 0.20 3 180.0 ! flavin CG311 CG311 CG321 OG311 0.20 3 180.0 ! flavin CG311 CG311 CG321 HGA2 0.1950 3 0.00 ! NA, sugar CG314 CG311 CG321 CG2R51 0.3500 3 0.00 ! BUG, from HWG, yxu, RNA CG314 CG311 CG321 CG331 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG314 CG311 CG321 HGA2 0.1950 3 0.00 ! PROT N-terminal AA - standard parameter collided with NA, sugar CG321 CG311 CG321 CG2D1 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG321 CG311 CG321 CG2O1 0.2000 3 0.00 ! from CG2O1 CG311 CG311 CG321, PENALTY= 4 HT7 HMR B3X B3Y B3K B3E CG321 CG311 CG321 CG2R51 0.0400 3 0.00 ! from CG2R51 CG321 CG321 CG321, PENALTY= 4 HT7 CG321 CG311 CG321 CG2R61 0.0400 3 0.00 ! from CG331 CG311 CG321 CG2R61, PENALTY= 0.9 B3Y CG321 CG311 CG321 CG301 0.2000 3 0.00 ! from CG321 CG311 CG321 CG311, PENALTY= 1.2 ADAM CG321 CG311 CG321 CG311 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG321 CG311 CG321 CG321 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG321 CG311 CG321 CG324 0.2000 3 0.00 ! G4MP, Gamma-4-Methyl piperidine Glu Acid CDCA Amide, cacha reset to default by kevo CG321 CG311 CG321 CG331 0.2000 3 0.00 ! from CG311 CG311 CG321 CG331, PENALTY= 0.6 DILE CG321 CG311 CG321 NG2S1 0.2000 3 0.00 ! G4MP, Gamma-4-Methyl piperidine Glu Acid CDCA Amide, cacha CG321 CG311 CG321 OG302 0.2000 3 180.00 ! NA, sugar CG321 CG311 CG321 OG303 0.2000 3 180.00 ! NA, sugar CG321 CG311 CG321 OG311 0.2000 3 180.00 ! CARBOCY carbocyclic sugars CG321 CG311 CG321 HGA2 0.1950 1 0.00 ! NA, sugar CG322 CG311 CG321 HGA2 0.0477 3 0.00 ! from CG322 CG311 CG331 HGA3, LEF CG324 CG311 CG321 CG321 0.1950 3 0.00 ! FLAVOP PIP1,2,3 CG324 CG311 CG321 CG324 0.1950 3 0.00 ! from CG314 CG321 CG321 CG324, PENALTY= 4.6 5CT CG324 CG311 CG321 NG2S1 0.2000 3 0.00 ! 3MSB, Gamma-3 methyl piperidine, alpha-benzyl GA CDCA amide, cacha CG324 CG311 CG321 HGA2 0.1950 3 0.00 ! FLAVOP PIP1,2,3 CG331 CG311 CG321 CG2O1 0.2000 3 0.00 ! from CG2O1 CG311 CG311 CG331, PENALTY= 4 KHB LMQ B3A CG331 CG311 CG321 CG2O3 0.2000 3 0.00 ! FBIC(R/S), Fatty Binding Inhibitior C CG331 CG311 CG321 CG2R51 0.3500 3 0.00 ! hpiz, yxu, RNA CG331 CG311 CG321 CG2R61 0.0400 3 0.00 ! FBIF, Fatty acid Binding protein Inhibitor F, cacha CG331 CG311 CG321 CG311 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG331 CG311 CG321 CG314 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG331 CG311 CG321 CG321 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG331 CG311 CG321 CG331 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG331 CG311 CG321 NG2S0 0.3500 3 0.00 ! MDU, yxu, RNA CG331 CG311 CG321 OG302 0.2000 3 0.00 ! LIPID methyl acetate CG331 CG311 CG321 CLGA1 1.4281 3 0.00 ! CTH, by ac_aa CG331 CG311 CG321 HGA2 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG3C51 CG311 CG321 CG321 0.2000 3 0.00 ! CA, Cholic Acid, cacha, 02/08 reset to default by kevo CG3C51 CG311 CG321 HGA2 0.1950 3 0.00 ! CA, Cholic Acid, cacha, 02/08 CG3RC1 CG311 CG321 CG2D1 0.2000 3 0.00 ! CHL1, Cholesterol CG3RC1 CG311 CG321 CG311 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG3RC1 CG311 CG321 CG321 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG3RC1 CG311 CG321 HGA2 0.1500 3 0.00 ! CARBOCY carbocyclic sugars NG2R53 CG311 CG321 CG2O2 0.2000 3 0.00 ! drug design project, xxwy NG2R53 CG311 CG321 CG2O3 0.2000 3 0.00 ! drug design project, xxwy NG2R53 CG311 CG321 HGA2 0.2000 3 0.00 ! drug design project, xxwy NG2S0 CG311 CG321 CG324 0.2000 3 0.00 ! fentanyl, Lesnik et al, 2020 NG2S0 CG311 CG321 HGA2 0.2000 3 0.00 ! fentanyl, Lesnik et al, 2020 NG2S1 CG311 CG321 CG2O1 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 NG2S1 CG311 CG321 CG2O3 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 NG2S1 CG311 CG321 CG2R51 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 NG2S1 CG311 CG321 CG2R61 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 NG2S1 CG311 CG321 CG311 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 NG2S1 CG311 CG321 CG321 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 NG2S1 CG311 CG321 CG324 0.2000 3 0.00 ! G4P, 01OH02 NG2S1 CG311 CG321 OG311 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 NG2S1 CG311 CG321 SG311 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 NG2S1 CG311 CG321 HGA2 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 NG321 CG311 CG321 CG321 0.1950 3 0.00 ! 5UHA, from NG3P2 CG314 CG321 CG321, cgenff_xyu, yxu, RNA NG321 CG311 CG321 HGA2 0.1600 3 0.00 ! 5UHA, from NG311 CG321 CG331 HGA3, yxu, RNA OG301 CG311 CG321 CG2R51 0.8000 1 180.00 ! PBG, yxu, RNA OG301 CG311 CG321 CG2R51 0.2000 3 180.00 ! PBG, yxu, RNA OG301 CG311 CG321 CG321 0.1600 1 180.00 ! pepr, from CG321 CG321 CG321 OG301, not optimized, yxu, RNA OG301 CG311 CG321 CG321 0.3900 2 0.00 ! pepr, from CG321 CG321 CG321 OG301, not optimized, yxu, RNA OG301 CG311 CG321 HGA2 0.1950 3 0.00 ! PBG, from OG302 CG311 CG321 HGA2, yxu, RNA OG302 CG311 CG321 OG302 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 OG302 CG311 CG321 OG303 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 OG302 CG311 CG321 HGA2 0.1950 3 0.00 ! NA, sugar OG311 CG311 CG321 CG2D1 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 OG311 CG311 CG321 CG2O1 0.2000 3 0.00 ! from CG2O1 CG311 CG311 OG311, PENALTY= 4 KHB OG311 CG311 CG321 CG2R51 1.8000 1 180.00 ! HWG, yxu, RNA OG311 CG311 CG321 CG2R51 0.3500 3 0.00 ! HWG, yxu, RNA OG311 CG311 CG321 CG311 2.00 3 180.00 ! NA, sugar OG311 CG311 CG321 CG311 0.4000 5 0.00 ! NA, sugar OG311 CG311 CG321 CG311 0.8000 6 0.00 ! NA, sugar OG311 CG311 CG321 CG314 0.5000 1 180.00 ! HTI.pdb , from OG311 CG311 CG321 CG321, penalty= 17 HTI OG311 CG311 CG321 CG314 0.7000 2 0.00 ! HTI.pdb , from OG311 CG311 CG321 CG321, penalty= 17 HTI OG311 CG311 CG321 CG314 0.4000 3 0.00 ! HTI.pdb , from OG311 CG311 CG321 CG321, penalty= 17 HTI OG311 CG311 CG321 CG314 0.4000 5 0.00 ! HTI.pdb , from OG311 CG311 CG321 CG321, penalty= 17 HTI OG311 CG311 CG321 CG321 0.5000 1 180.00 ! NA elevates energy at 0 (c3'endo), adm OG311 CG311 CG321 CG321 0.7000 2 0.00 ! NA elevates energy at 0 (c3'endo), adm OG311 CG311 CG321 CG321 0.4000 3 0.00 ! NA abasic nucleoside OG311 CG311 CG321 CG321 0.4000 5 0.00 ! NA abasic nucleoside OG311 CG311 CG321 CG324 0.5000 1 180.00 ! from OG311 CG311 CG321 CG321, PENALTY= 17 5CT OG311 CG311 CG321 CG324 0.7000 2 0.00 ! from OG311 CG311 CG321 CG321, PENALTY= 17 5CT OG311 CG311 CG321 CG324 0.4000 3 0.00 ! from OG311 CG311 CG321 CG321, PENALTY= 17 5CT OG311 CG311 CG321 CG324 0.4000 5 0.00 ! from OG311 CG311 CG321 CG321, PENALTY= 17 5CT OG311 CG311 CG321 CG331 0.1400 3 0.00 ! 2BOH, 2-butanol, kevo for gsk/ibm OG311 CG311 CG321 NG2R61 0.20 3 0.0 ! flavin OG311 CG311 CG321 NG301 0.20 3 0.0 ! flavin OG311 CG311 CG321 NG3C51 0.3114 3 180.00 ! PR4, by ac_aa OG311 CG311 CG321 OG303 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 OG311 CG311 CG321 OG311 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 OG311 CG311 CG321 CLGA1 0.3530 2 180.00 ! CTH, by ac_aa OG311 CG311 CG321 CLGA1 0.2568 3 0.00 ! CTH, by ac_aa OG311 CG311 CG321 HGA2 0.1950 3 180.00 ! NA, sugar OG3C61 CG311 CG321 CG321 0.1900 1 180.00 ! pepr, from CG321 CG321 CG321 OG3C61, not optimized, yxu, RNA OG3C61 CG311 CG321 CG321 1.00 2 180.00 ! pepr, from CG321 CG321 CG321 OG3C61, not optimized, yxu, RNA OG3C61 CG311 CG321 CG321 0.6000 3 0.00 ! pepr, from CG321 CG321 CG321 OG3C61, not optimized, yxu, RNA OG3C61 CG311 CG321 CG321 0.0800 4 180.00 ! pepr, from CG321 CG321 CG321 OG3C61, not optimized, yxu, RNA OG3C61 CG311 CG321 HGA2 0.1950 3 0.00 ! pepr, from OG3C61 CG321 CG321 HGA2, not optimized, yxu, RNA SG311 CG311 CG321 CG2O3 0.2000 3 0.00 ! from CG2O3 CG311 CG321 SG311, penalty= 8 CML SG311 CG311 CG321 CG314 0.1950 3 0.00 ! from CG314 CG321 CG321 SG311, PENALTY= 4 HTI SG311 CG311 CG321 CG321 0.1950 3 0.00 ! from CG321 CG321 CG321 SG311, PENALTY= 4 LA2 SG311 CG311 CG321 HGA2 0.0100 3 0.00 ! from SG311 CG321 CG321 HGA2, penalty= 4 CML HTI LA2 HGA1 CG311 CG321 CG2D1 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 HGA1 CG311 CG321 CG2O1 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 HGA1 CG311 CG321 CG2O2 0.2000 3 0.00 ! 576P, standard param HGA1 CG311 CG321 CG2O3 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 HGA1 CG311 CG321 CG2R51 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 HGA1 CG311 CG321 CG2R61 0.0400 3 0.00 ! PROT 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 HGA1 CG311 CG321 CG301 0.1950 3 0.00 ! from HGA1 CG311 CG321 CG311, PENALTY= 1.2 ADAM HGA1 CG311 CG321 CG311 0.1950 3 0.00 ! NA, sugar HGA1 CG311 CG321 CG314 0.1950 3 0.00 ! PROT N-terminal AA - standard parameter collided with NA, sugar HGA1 CG311 CG321 CG321 0.1950 3 0.00 ! NA abasic nucleoside HGA1 CG311 CG321 CG324 0.1950 3 0.00 ! G4MP, 01OH03, cacha HGA1 CG311 CG321 CG331 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 HGA1 CG311 CG321 NG2R61 0.13 3 0.0 ! flavin HGA1 CG311 CG321 NG2S0 0.3000 3 0.00 ! MDU, yxu, RNA HGA1 CG311 CG321 NG2S1 0.2000 3 0.00 ! G4MP, 01OH03, cacha HGA1 CG311 CG321 NG301 0.18 3 0.0 ! flavin HGA1 CG311 CG321 NG3C51 0.1950 3 0.00 ! from NG311 CG321 CG321 HGA2, PENALTY= 7 PR4 HGA1 CG311 CG321 OG302 0.1950 3 0.00 ! NA, sugar HGA1 CG311 CG321 OG303 0.1950 3 0.00 ! NA, sugar HGA1 CG311 CG321 OG311 0.1950 3 0.00 ! NA, sugar HGA1 CG311 CG321 SG311 0.1950 3 0.00 ! PROTNA sahc HGA1 CG311 CG321 CLGA1 0.2922 3 0.00 ! CTH, by ac_aa HGA1 CG311 CG321 HGA2 0.1950 3 0.00 ! NA, sugar CG321 CG311 CG322 FGA1 0.2499 3 0.00 ! from CG331 CG311 CG322 FGA1, LEF CG321 CG311 CG322 HGA6 0.2549 3 0.00 ! from CG331 CG311 CG322 HGA6, LEF CG331 CG311 CG322 FGA1 0.2499 3 0.00 ! LEF, by ac_aa CG331 CG311 CG322 HGA6 0.2549 3 0.00 ! LEF, by ac_aa HGA1 CG311 CG322 FGA1 0.1850 3 0.00 ! LEF, by ac_aa HGA1 CG311 CG322 HGA6 0.1850 3 0.00 ! LEF, by ac_aa CG321 CG311 CG324 NG2P1 0.1950 3 0.00 ! from CG321 CG321 CG324 NG2P1, PENALTY= 4 ARO CG321 CG311 CG324 NG3P1 0.1950 3 0.00 ! FLAVOP PIP1,2,3 CG321 CG311 CG324 NG3P2 0.1950 3 0.00 ! G3P(R/S), Gamma-3-piperidine Glu Acid CDCA Amide, cacha CG321 CG311 CG324 NG3P3 0.1950 3 0.00 ! from CG321 CG311 CG324 NG3P2, PENALTY= 0.9 LYZ CG321 CG311 CG324 HGA2 0.1950 3 0.00 ! FLAVOP PIP1,2,3 CG331 CG311 CG324 NG2P1 0.1950 3 0.00 ! sidechai , from CG321 CG321 CG324 NG2P1, penalty= 4.9 ARO CG331 CG311 CG324 HGA2 0.1950 3 0.00 ! sidechai , from CG321 CG311 CG324 HGA2, penalty= 0.9 ARO NG2S1 CG311 CG324 NG3P2 0.1950 3 0.00 ! G3P(R/S), Gamma-3-piperidine Glu Acid CDCA Amide, cacha NG2S1 CG311 CG324 HGA2 0.2000 3 0.00 ! G3P(R/S), Gamma-3-piperidine Glu Acid CDCA Amide, cacha OG311 CG311 CG324 NG2P1 2.8894 1 180.00 ! ARO, by ac_aa OG311 CG311 CG324 NG2P1 1.1703 4 0.00 ! ARO, by ac_aa OG311 CG311 CG324 NG3P1 0.1950 3 0.00 ! FLAVOP PIP1,2,3 OG311 CG311 CG324 NG3P2 0.1950 3 0.00 ! from OG311 CG311 CG324 NG3P1, PENALTY= 0.6 5CT OG311 CG311 CG324 NG3P3 0.1950 3 0.00 ! from OG311 CG311 CG324 NG3P1, PENALTY= 1.5 LYZ OG311 CG311 CG324 HGA2 0.1950 3 0.00 ! FLAVOP PIP1,2,3 HGA1 CG311 CG324 NG2P1 0.1950 3 0.00 ! from HGA2 CG321 CG324 NG2P1, PENALTY= 4 ARO HGA1 CG311 CG324 NG3P1 0.1950 3 0.00 ! FLAVOP PIP1,2,3 HGA1 CG311 CG324 NG3P2 0.1950 3 0.00 ! G3P(R/S), Gamma-3-piperidine Glu Acid CDCA Amide, cacha HGA1 CG311 CG324 NG3P3 0.1950 3 0.00 ! from HGA1 CG311 CG324 NG3P2, PENALTY= 0.9 LYZ HGA1 CG311 CG324 HGA2 0.1950 3 0.00 ! FLAVOP PIP1,2,3 CG2O1 CG311 CG331 HGA3 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O2 CG311 CG331 HGA3 0.2000 3 0.00 ! hpme, from CG2O1 CG311 CG331 HGA3, not optimized, yxu, RNA CG2O3 CG311 CG331 HGA3 0.1600 3 0.00 ! PROT rotation barrier in Ethane (SF) CG2O4 CG311 CG331 HGA3 0.2000 3 0.00 ! from CG2O1 CG311 CG331 HGA3, PENALTY= 3 LED LVN CG2R51 CG311 CG331 HGA3 0.1600 3 0.00 ! from CG2R51 CG321 CG331 HGA3, penalty= 4 HTR CG2R53 CG311 CG331 HGA3 0.1600 3 0.00 ! from CG2R53 CG321 CG331 HGA3, PENALTY= 4 MDO PIA CG2R61 CG311 CG331 HGA3 0.0400 3 0.00 ! FBIB, Fatty Binding Inhibitior B, cacha CG301 CG311 CG331 HGA3 0.2000 3 0.00 ! from CG311 CG311 CG331 HGA3, PENALTY= 1.2 TS9 CG302 CG311 CG331 HGA3 0.0462 3 180.00 ! TFLE, by ac_aa CG311 CG311 CG331 HGA3 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG314 CG311 CG331 HGA3 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG321 CG311 CG331 HGA3 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG322 CG311 CG331 HGA3 0.0477 3 0.00 ! LEF, by ac_aa CG324 CG311 CG331 HGA3 0.2000 3 0.00 ! sidechai , from CG314 CG311 CG331 HGA3, penalty= 0.6 ARO CG331 CG311 CG331 HGA3 0.1950 3 0.00 ! PROTNA alkanes phospho-ser/thr CG3C51 CG311 CG331 HGA3 0.2000 3 0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 NG2S0 CG311 CG331 HGA3 0.2000 3 0.00 ! from NG2S1 CG311 CG331 HGA3, PENALTY= 1 MAA NG2S1 CG311 CG331 HGA3 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 NG321 CG311 CG331 HGA3 0.1600 3 0.00 ! aboh, from NG311 CG321 CG331 HGA3, cgenff_xyu, yxu, RNA OG301 CG311 CG331 HGA3 0.1600 3 0.00 ! all34_ethers_1a OG302 CG311 CG331 HGA3 0.2000 3 0.00 ! LIPID methyl acetate OG303 CG311 CG331 HGA3 0.1950 3 0.00 ! PROTNA phospho-ser/thr phospho-ser/thr OG311 CG311 CG331 HGA3 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 SG311 CG311 CG331 HGA3 0.1600 3 0.00 ! from SG311 CG321 CG331 HGA3, penalty= 4 0TD HTI LA2 CLGA1 CG311 CG331 HGA3 0.2500 3 0.00 ! DCLE BRGA2 CG311 CG331 HGA3 0.2600 3 0.00 ! DBRE HGA1 CG311 CG331 HGA3 0.1950 3 0.00 ! NA, sugar CG321 CG311 CG3C51 CG3C52 0.5000 4 180.00 ! CA, Cholic Acid, cacha, 02/08 CG321 CG311 CG3C51 CG3RC1 0.1500 3 0.00 ! CA, Cholic Acid, cacha, 02/08 CG321 CG311 CG3C51 HGA1 0.1950 3 0.00 ! CA, Cholic Acid, cacha, 02/08 CG331 CG311 CG3C51 CG3C52 0.2500 1 0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 CG331 CG311 CG3C51 CG3C52 0.2500 2 0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 CG331 CG311 CG3C51 CG3C52 0.4500 3 0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 CG331 CG311 CG3C51 CG3RC1 0.2000 3 0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 CG331 CG311 CG3C51 HGA1 0.1950 3 0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 HGA1 CG311 CG3C51 CG3C52 0.1600 3 0.00 ! alkane, 4/98, yin and mackerell, tf2m viv HGA1 CG311 CG3C51 CG3RC1 0.2000 3 0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 HGA1 CG311 CG3C51 HGA1 0.1600 3 0.00 ! alkane, 4/98, yin and mackerell, tf2m viv CG311 CG311 CG3RC1 CG3C52 0.1500 3 0.00 ! CA, Cholic Acid, cacha, 02/08 CG311 CG311 CG3RC1 CG3RC1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG311 CG311 CG3RC1 HGA1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG321 CG311 CG3RC1 CG331 0.0500 3 0.00 ! CA, Cholic Acid, cacha, 02/08 CG321 CG311 CG3RC1 CG3C51 0.0500 3 0.00 ! CA, Cholic Acid, cacha, 02/08 CG321 CG311 CG3RC1 CG3C52 0.5000 4 180.00 ! DCA, Deoxycholic Acid, cacha, 02/08 CG321 CG311 CG3RC1 CG3RC1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG321 CG311 CG3RC1 HGA1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars OG311 CG311 CG3RC1 CG331 0.1580 3 0.00 ! CA, Cholic Acid, cacha, 02/08 OG311 CG311 CG3RC1 CG3C51 0.1580 3 0.00 ! CA, Cholic Acid, cacha, 02/08 OG311 CG311 CG3RC1 CG3RC1 0.4500 2 0.00 ! CARBOCY carbocyclic sugars HGA1 CG311 CG3RC1 CG331 0.0500 3 0.00 ! CA, Cholic Acid, cacha, 02/08 HGA1 CG311 CG3RC1 CG3C51 0.0500 3 0.00 ! CA, Cholic Acid, cacha, 02/08 HGA1 CG311 CG3RC1 CG3C52 0.1950 3 0.00 ! CA, Cholic Acid, cacha, 02/08 HGA1 CG311 CG3RC1 CG3RC1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars HGA1 CG311 CG3RC1 HGA1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG2O2 CG311 NG2R53 CG2R53 0.00 1 180.00 ! drug design project, xxwy CG2O3 CG311 NG2R53 CG2R53 0.00 1 180.00 ! drug design project, xxwy CG321 CG311 NG2R53 CG2R53 0.00 1 0.00 ! drug design project, xxwy HGA1 CG311 NG2R53 CG2R53 0.00 1 0.00 ! drug design project, xxwy CG2O1 CG311 NG2S0 CG2O1 0.2000 1 180.00 ! from CG2O1 CG311 NG2S1 CG2O1, PENALTY= 10 MAA CG2O1 CG311 NG2S0 CG331 1.5471 1 0.00 ! MAA, by ac_aa CG2O1 CG311 NG2S0 CG331 1.1662 2 180.00 ! MAA, by ac_aa CG321 CG311 NG2S0 CG2O1 1.8000 1 0.00 ! fentanyl, Lesnik et al, 2020 CG321 CG311 NG2S0 CG2R61 3.4130 1 0.00 ! fentanyl, Lesnik et al, 2020 CG321 CG311 NG2S0 CG2R61 0.7510 3 0.00 ! fentanyl, Lesnik et al, 2020 CG331 CG311 NG2S0 CG2O1 1.8000 1 0.00 ! from CG331 CG311 NG2S1 CG2O1, PENALTY= 10 MAA CG331 CG311 NG2S0 CG331 3.0612 1 0.00 ! MAA, by ac_aa CG331 CG311 NG2S0 CG331 0.1118 2 180.00 ! MAA, by ac_aa HGA1 CG311 NG2S0 CG2O1 0.0000 1 0.00 ! fentanyl, Lesnik et al, 2020 HGA1 CG311 NG2S0 CG2R61 0.0000 1 0.00 ! fentanyl, Lesnik et al, 2020 HGA1 CG311 NG2S0 CG331 0.4200 3 0.00 ! from HGA3 CG331 NG2S0 CG331, PENALTY= 11, MAA CG2O1 CG311 NG2S1 CG2O1 0.2000 1 180.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93c CG2O1 CG311 NG2S1 CG2O3 0.2000 1 180.00 ! from CG2O1 CG311 NG2S1 CG2O1, PENALTY= 7.5 CXM CG2O1 CG311 NG2S1 HGP1 0.00 1 0.00 ! PROT Alanine Dipeptide ab initio calc's (LK) CG2O2 CG311 NG2S1 CG2O1 0.2000 1 180.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93c CG2O2 CG311 NG2S1 CG2O6 0.2000 1 180.00 ! HWG, from CG2O2 CG311 NG2S1 CG2O1, yxu, RNA CG2O2 CG311 NG2S1 HGP1 0.00 1 0.00 ! PROT adm jr. 5/02/91, acetic Acid pure solvent CG2O3 CG311 NG2S1 CG2O1 0.2000 1 180.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93c CG2O3 CG311 NG2S1 CG2O6 0.2000 1 180.00 ! HNA, from CG2O3 CG311 NG2S1 CG2O1, yxu, RNA CG2O3 CG311 NG2S1 HGP1 0.00 1 0.00 ! PROT adm jr. 4/05/91, for asn,asp,gln,glu and cters CG2O4 CG311 NG2S1 CG2O1 0.2000 1 180.00 ! amba, from CG2O2 CG311 NG2S1 CG2O1, not optimized, yxu, RNA CG2O4 CG311 NG2S1 HGP1 0.00 1 0.00 ! amba, from CG2O2 CG311 NG2S1 HGP1, not optimized, yxu, RNA CG2R53 CG311 NG2S1 CG2O1 0.4691 1 0.00 ! MDO, by ac_aa CG2R53 CG311 NG2S1 CG2O1 0.0138 2 0.00 ! MDO, by ac_aa CG2R53 CG311 NG2S1 CG2O1 0.0015 3 180.00 ! MDO, by ac_aa CG2R53 CG311 NG2S1 CG2O1 0.0070 4 0.00 ! MDO, by ac_aa CG2R53 CG311 NG2S1 CG2O1 0.2860 6 0.00 ! MDO, by ac_aa CG2R53 CG311 NG2S1 HGP1 1.5413 1 0.00 ! MDO, by ac_aa CG311 CG311 NG2S1 CG2O1 1.8000 1 0.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93c CG311 CG311 NG2S1 CG2O6 1.8000 1 0.00 ! HNA, from CG311 CG311 NG2S1 CG2O1, yxu, RNA CG311 CG311 NG2S1 HGP1 0.00 1 0.00 ! PROT Alanine Dipeptide ab initio calc's (LK) CG321 CG311 NG2S1 CG2O1 1.8000 1 0.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93c CG321 CG311 NG2S1 CG2O3 1.8000 1 0.00 ! from CG321 CG311 NG2S1 CG2O1, PENALTY= 7.5 CXM CG321 CG311 NG2S1 CG2O6 1.8000 1 0.00 ! WBG, from CG321 CG311 NG2S1 CG2O1, yxu, RNA CG321 CG311 NG2S1 HGP1 0.00 1 0.00 ! PROT Alanine Dipeptide ab initio calc's (LK) CG324 CG311 NG2S1 CG2O1 1.8000 1 0.00 ! G3P(R/S), Gamma-3-piperidine Glu Acid CDCA Amide, cacha CG324 CG311 NG2S1 HGP1 0.00 1 0.00 ! G3P(R/S), Gamma-3-piperidine Glu Acid CDCA Amide, cacha CG331 CG311 NG2S1 CG2O1 1.8000 1 0.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93c CG331 CG311 NG2S1 CG2O3 1.8000 1 0.00 ! from CG331 CG311 NG2S1 CG2O1, PENALTY= 7.5 CXM CG331 CG311 NG2S1 HGP1 0.00 1 0.00 ! PROT Alanine Dipeptide ab initio calc's (LK) HGA1 CG311 NG2S1 CG2O1 0.00 1 0.00 ! PROT Alanine Dipeptide ab initio calc's (LK) HGA1 CG311 NG2S1 CG2O3 0.0000 1 0.00 ! from HGA1 CG311 NG2S1 CG2O1, PENALTY= 7.5 CXM HGA1 CG311 NG2S1 CG2O6 0.00 1 0.00 ! HNA, from HGA1 CG311 NG2S1 CG2O1, yxu, RNA HGA1 CG311 NG2S1 HGP1 0.00 1 0.00 ! PROT Alanine Dipeptide ab initio calc's (LK) CG2O2 CG311 NG321 HGPAM2 0.1600 3 0.00 ! 5UHA, from CG2O2 CG321 NG321 HGPAM2, yxu, RNA CG311 CG311 NG321 HGPAM2 0.5000 1 180.00 ! BUGn, yxu, RNA CG311 CG311 NG321 HGPAM2 0.4000 3 0.00 ! BUGn, yxu, RNA CG321 CG311 NG321 HGPAM2 0.4000 3 0.00 ! 5UHA, from aboh, yxu, RNA CG331 CG311 NG321 HGPAM2 0.5000 1 0.00 ! aboh, cgenff_xyu, yxu, RNA CG331 CG311 NG321 HGPAM2 0.4000 3 0.00 ! aboh, cgenff_xyu, yxu, RNA HGA1 CG311 NG321 HGPAM2 0.0100 3 0.00 ! 5UHA, from HGA2 CG321 NG321 HGPAM2, cgenff_xyu, yxu, RNA CG2O3 CG311 OG301 CG331 0.2000 3 0.00 ! og/sng thp CG321C CG321C OG3C6M CG321C CG311 CG311 OG301 CG331 0.4000 1 0.00 ! amba, from CG331 CG311 OG301 CG331, not optimized, yxu, RNA CG311 CG311 OG301 CG331 0.4900 3 0.00 ! amba, from CG331 CG311 OG301 CG331, not optimized, yxu, RNA CG311 CG311 OG301 OG311 1.1000 1 180.00 ! PBG, from ppox, yxu, RNA CG311 CG311 OG301 OG311 0.5000 3 0.00 ! PBG, from ppox, yxu, RNA CG321 CG311 OG301 CG3C51 0.4500 3 0.00 ! pepr, yxu, RNA CG321 CG311 OG301 OG311 1.1000 1 180.00 ! PBG, yxu, RNA CG321 CG311 OG301 OG311 0.5000 3 0.00 ! PBG, yxu, RNA CG331 CG311 OG301 CG331 0.4000 1 0.00 ! all34_ethers_1a og/gk (not affected by mistake) CG331 CG311 OG301 CG331 0.4900 3 0.00 ! " CC33A CC32A OC30A CC33A og/gk (not affected by mistake) CG331 CG311 OG301 OG311 1.1000 1 180.00 ! ppox, yxu, RNA CG331 CG311 OG301 OG311 0.5000 3 0.00 ! ppox, yxu, RNA OG3C61 CG311 OG301 CG3C51 0.8200 1 0.00 ! pepr, yxu, RNA OG3C61 CG311 OG301 CG3C51 0.8100 2 0.00 ! pepr, yxu, RNA OG3C61 CG311 OG301 CG3C51 0.3500 3 0.00 ! pepr, yxu, RNA HGA1 CG311 OG301 CG331 0.2840 3 0.00 ! all34_ethers_1a og/gk (not affected by mistake) HGA1 CG311 OG301 CG3C51 0.3500 3 0.00 ! pepr, yxu, RNA HGA1 CG311 OG301 OG311 0.2000 3 0.00 ! PBG, yxu, RNA CG2O3 CG311 OG302 CG2O2 1.1325 3 0.00 ! ASL, by ac_aa CG321 CG311 OG302 CG2O2 0.7000 1 180.00 ! LIPID ethyl acetate, 12/92 CG331 CG311 OG302 CG2O2 0.00 3 0.00 ! LIPID methyl acetate HGA1 CG311 OG302 CG2O2 0.00 3 0.00 ! LIPID phosphate, new NA, 4/98, adm jr. CG331 CG311 OG303 PG0 0.4000 1 180.00 ! from CG331 CG311 OG303 PG2, PENALTY= 3 SGB SVY CG331 CG311 OG303 PG0 0.3000 2 0.00 ! from CG331 CG311 OG303 PG2, PENALTY= 3 SGB SVY CG331 CG311 OG303 PG0 0.1000 3 0.00 ! from CG331 CG311 OG303 PG2, PENALTY= 3 SGB SVY CG331 CG311 OG303 PG2 0.4000 1 180.00 ! IP_2 phospho-ser/thr CG331 CG311 OG303 PG2 0.3000 2 0.00 ! IP_2 phospho-ser/thr CG331 CG311 OG303 PG2 0.1000 3 0.00 ! IP_2 phospho-ser/thr CG331 CG311 OG303 SG3O1 0.0000 3 0.00 ! from CG321 CG321 OG303 SG3O1, penalty= 4.9 ALS OG311 CG311 OG303 SG3O1 0.6488 1 180.00 ! ALS, by ac_aa OG311 CG311 OG303 SG3O1 1.2828 2 0.00 ! ALS, by ac_aa OG311 CG311 OG303 SG3O1 0.3522 3 0.00 ! ALS, by ac_aa HGA1 CG311 OG303 PG0 0.0000 3 0.00 ! from HGA1 CG311 OG303 PG2, PENALTY= 3 SGB SVY HGA1 CG311 OG303 PG2 0.00 3 0.00 ! IP_2 phospho-ser/thr HGA1 CG311 OG303 SG3O1 0.0000 3 0.00 ! from HGA2 CG321 OG303 SG3O1, penalty= 4 ALS CG2O1 CG311 OG311 HGP1 0.3500 1 0.00 ! from CG2O5 CG311 OG311 HGP1, PENALTY= 3 4HH AHB GHG CG2O1 CG311 OG311 HGP1 0.3700 2 0.00 ! from CG2O5 CG311 OG311 HGP1, PENALTY= 3 4HH AHB GHG CG2O1 CG311 OG311 HGP1 0.0100 3 180.00 ! from CG2O5 CG311 OG311 HGP1, PENALTY= 3 4HH AHB GHG CG2O2 CG311 OG311 HGP1 0.8500 1 180.00 ! CMU (hpme), yxu, RNA CG2O2 CG311 OG311 HGP1 0.3800 2 180.00 ! CMU (hpme), yxu, RNA CG2O2 CG311 OG311 HGP1 0.3500 3 0.00 ! CMU (hpme), yxu, RNA CG2O3 CG311 OG311 HGP1 0.3000 1 0.00 ! HCU, yxu, 17/4,13, RNA CG2O3 CG311 OG311 HGP1 0.3000 2 180.00 ! HCU, yxu, 17/4,13, RNA CG2O3 CG311 OG311 HGP1 0.4000 3 0.00 ! HCU, yxu, 17/4,13, RNA CG2O5 CG311 OG311 HGP1 0.3500 1 0.00 ! BIPHENYL re-initialized from CC2O3 CC312 OC311 HCP1 ! erh ketone, n=6 polyol CG2O5 CG311 OG311 HGP1 0.3700 2 0.00 ! BIPHENYL re-initialized from CC2O3 CC312 OC311 HCP1 ! erh ketone, n=6 polyol CG2O5 CG311 OG311 HGP1 0.0100 3 180.00 ! BIPHENYL re-initialized from CC2O3 CC312 OC311 HCP1 ! erh ketone, n=6 polyol with compensation for HCA1 CC311 OC311M HCP1 0.18 --> HGA1 CG311 OG311 HGP1 0.00 kevo ==> re-evaluate? CG2R51 CG311 OG311 HGP1 1.2237 1 0.00 ! HTR, by ac_aa CG2R51 CG311 OG311 HGP1 0.5878 2 0.00 ! HTR, by ac_aa CG2R51 CG311 OG311 HGP1 0.5959 3 0.00 ! HTR, by ac_aa CG2R61 CG311 OG311 HGP1 1.0800 1 0.00 ! bzhe, yxu, RNA CG2R61 CG311 OG311 HGP1 0.5400 2 0.00 ! bzhe, yxu, RNA CG2R61 CG311 OG311 HGP1 0.7700 3 0.00 ! bzhe, yxu, RNA CG2R62 CG311 OG311 HGP1 1.0800 1 0.00 ! CMU, from bzhe, yxu, RNA CG2R62 CG311 OG311 HGP1 0.5400 2 0.00 ! CMU, from bzhe, yxu, RNA CG2R62 CG311 OG311 HGP1 0.7700 3 0.00 ! CMU, from bzhe, yxu, RNA CG301 CG311 OG311 HGP1 1.3300 1 0.00 ! from CG311 CG311 OG311 HGP1, PENALTY= 1.2 4HH LYX TS9 CG301 CG311 OG311 HGP1 0.1800 2 0.00 ! from CG311 CG311 OG311 HGP1, PENALTY= 1.2 4HH LYX TS9 CG301 CG311 OG311 HGP1 0.4600 3 0.00 ! from CG311 CG311 OG311 HGP1, PENALTY= 1.2 4HH LYX TS9 CG311 CG311 OG311 HGP1 1.3300 1 0.00 ! PROT PRO2, 2-propanol OH hf/torsional surface, adm jr., 3/2/93 CG311 CG311 OG311 HGP1 0.1800 2 0.00 ! PROT PRO2, 2-propanol OH hf/torsional surface, adm jr., 3/2/93 CG311 CG311 OG311 HGP1 0.4600 3 0.00 ! PROT PRO2, 2-propanol OH hf/torsional surface, adm jr., 3/2/93 ! compensated for X CG311 OG311 X 0.14 --> HGA1 CG311 OG311 HGP1 0.00 kevo ==> re-optimize? CG314 CG311 OG311 HGP1 0.5000 1 0.00 ! BUG, from CG324 CG311 OG311 HGP1,, yxu, RNA CG314 CG311 OG311 HGP1 0.7000 2 0.00 ! BUG, from CG324 CG311 OG311 HGP1,, yxu, RNA CG321 CG311 OG311 HGP1 0.3000 1 0.00 ! CARBOCY carbocyclic sugars CG321 CG311 OG311 HGP1 0.3000 3 0.00 ! CHOLEST cholesterol CG324 CG311 OG311 HGP1 0.5000 1 0.00 ! FLAVOP PIP3 CG324 CG311 OG311 HGP1 0.7000 2 0.00 ! FLAVOP PIP3 CG331 CG311 OG311 HGP1 1.3300 1 0.00 ! PROT PRO2, 2-propanol OH hf/torsional surface, adm jr., 3/2/93 CG331 CG311 OG311 HGP1 0.1800 2 0.00 ! PROT PRO2, 2-propanol OH hf/torsional surface, adm jr., 3/2/93 CG331 CG311 OG311 HGP1 0.4600 3 0.00 ! PROT PRO2, 2-propanol OH hf/torsional surface, adm jr., 3/2/93 ! compensated for X CG311 OG311 X 0.14 --> HGA1 CG311 OG311 HGP1 0.00 kevo ==> re-optimize? CG3RC1 CG311 OG311 HGP1 1.5000 1 0.00 ! CARBOCY carbocyclic sugars CG3RC1 CG311 OG311 HGP1 0.3000 2 180.00 ! CARBOCY carbocyclic sugars CG3RC1 CG311 OG311 HGP1 0.5000 3 0.00 ! CARBOCY carbocyclic sugars OG303 CG311 OG311 HGP1 2.2468 2 0.00 ! ALS, by ac_aa OG303 CG311 OG311 HGP1 0.6407 3 0.00 ! ALS, by ac_aa OG311 CG311 OG311 HGP1 1.8339 1 0.00 ! DDZ, by ac_aa OG311 CG311 OG311 HGP1 1.0549 2 0.00 ! DDZ, by ac_aa OG311 CG311 OG311 HGP1 0.2781 3 0.00 ! DDZ, by ac_aa OG312 CG311 OG311 HGP1 0.2800 3 0.00 ! PROT EMB 11/21/89 methanol vib fit ! compensated for X CG311 OG311 X 0.14 --> HGA1 CG311 OG311 HGP1 0.00 kevo ==> re-optimize? SG311 CG311 OG311 HGP1 1.2313 1 0.00 ! HTI, by ac_aa SG311 CG311 OG311 HGP1 0.9150 3 0.00 ! HTI, by ac_aa HGA1 CG311 OG311 HGP1 0.00 3 0.00 ! NA backbone. PRO2 not properly optimized in new carbohydrate FF ==> unmodified. CG321 CG311 OG3C61 CG321 0.5300 1 180.00 ! pepr, from CG321 CG321 OG3C61 CG321, not optimized, yxu, RNA CG321 CG311 OG3C61 CG321 0.6800 2 0.00 ! pepr, from CG321 CG321 OG3C61 CG321, not optimized, yxu, RNA CG321 CG311 OG3C61 CG321 0.2100 3 180.00 ! pepr, from CG321 CG321 OG3C61 CG321, not optimized, yxu, RNA CG321 CG311 OG3C61 CG321 0.1500 4 0.00 ! pepr, from CG321 CG321 OG3C61 CG321, not optimized, yxu, RNA OG301 CG311 OG3C61 CG321 0.2000 3 0.00 ! pepr, from Carb36, RNA HGA1 CG311 OG3C61 CG321 0.1950 3 0.00 ! pepr, from HGA2 CG321 OG3C61 CG321, not optimized, yxu, RNA CG2O1 CG311 SG311 CG321 1.5818 1 180.00 ! FROM CG331 SG311 CG311 CG2O1, LYX CG2O1 CG311 SG311 CG321 0.6801 3 0.00 ! FROM CG331 SG311 CG311 CG2O1, LYX CG2O1 CG311 SG311 CG331 1.5818 1 180.00 ! LYX, by ac_aa CG2O1 CG311 SG311 CG331 0.6801 3 0.00 ! LYX, by ac_aa CG2O3 CG311 SG311 CG321 1.9271 1 180.00 ! CGV, by ac_aa CG2O3 CG311 SG311 CG321 1.2843 2 180.00 ! CGV, by ac_aa CG2O3 CG311 SG311 CG321 2.4819 3 0.00 ! CGV, by ac_aa CG2O3 CG311 SG311 CG331 2.2822 1 180.00 ! 0TD, by ac_aa CG2O3 CG311 SG311 CG331 0.6025 2 180.00 ! 0TD, by ac_aa CG2O3 CG311 SG311 CG331 0.2902 3 0.00 ! 0TD, by ac_aa CG2O3 CG311 SG311 CG331 0.2135 4 180.00 ! 0TD, by ac_aa CG321 CG311 SG311 CG321 0.2400 1 180.00 ! from CG321 CG321 SG311 CG321, penalty= 4 CML HTI CG321 CG311 SG311 CG321 0.3700 3 0.00 ! from CG321 CG321 SG311 CG321, penalty= 4 CML HTI CG321 CG311 SG311 HGP3 0.2400 1 0.00 ! from CG321 CG321 SG311 HGP3, PENALTY= 4 LA2 CG321 CG311 SG311 HGP3 0.1500 2 0.00 ! from CG321 CG321 SG311 HGP3, PENALTY= 4 LA2 CG321 CG311 SG311 HGP3 0.2700 3 0.00 ! from CG321 CG321 SG311 HGP3, PENALTY= 4 LA2 CG331 CG311 SG311 CG321 0.2400 1 180.00 ! from CG331 CG321 SG311 CG331, PENALTY= 4.9 LYX CG331 CG311 SG311 CG321 0.3700 3 0.00 ! from CG331 CG321 SG311 CG331, PENALTY= 4.9 LYX CG331 CG311 SG311 CG331 0.2400 1 180.00 ! from CG331 CG321 SG311 CG331, penalty= 4 0TD HTI CG331 CG311 SG311 CG331 0.3700 3 0.00 ! from CG331 CG321 SG311 CG331, penalty= 4 0TD HTI CG331 CG311 SG311 HGP3 0.2400 1 0.00 ! from CG331 CG321 SG311 HGP3, penalty= 4 LA2 CG331 CG311 SG311 HGP3 0.1500 2 0.00 ! from CG331 CG321 SG311 HGP3, penalty= 4 LA2 CG331 CG311 SG311 HGP3 0.2700 3 0.00 ! from CG331 CG321 SG311 HGP3, penalty= 4 LA2 OG311 CG311 SG311 CG321 0.4701 1 180.00 ! CGV, by ac_aa OG311 CG311 SG311 CG321 0.3537 2 180.00 ! CGV, by ac_aa OG311 CG311 SG311 CG321 1.7006 3 180.00 ! CGV, by ac_aa OG311 CG311 SG311 CG331 0.6271 1 180.00 ! HTI, by ac_aa OG311 CG311 SG311 CG331 1.3906 3 0.00 ! HTI, by ac_aa HGA1 CG311 SG311 CG321 0.2800 3 0.00 ! from HGA2 CG321 SG311 CG321, penalty= 4 CGV CML HTI HGA1 CG311 SG311 CG331 0.2800 3 0.00 ! from HGA2 CG321 SG311 CG331, penalty= 4 0TD HTI HGA1 CG311 SG311 HGP3 0.2000 3 0.00 ! from HGA2 CG321 SG311 HGP3, PENALTY= 4 LA2 FGA2 CG312 CG321 CG331 0.7640 1 180.00 ! OBF, by ac_aa FGA2 CG312 CG321 CG331 0.3243 3 0.00 ! OBF, by ac_aa FGA2 CG312 CG321 HGA2 0.1780 3 0.00 ! from FGA2 CG312 CG331 HGA3, PENALTY= 6 OBF HGA7 CG312 CG321 CG331 0.1800 3 0.00 ! OBF, by ac_aa HGA7 CG312 CG321 HGA2 0.1780 3 0.00 ! from HGA7 CG312 CG331 HGA3, PENALTY= 6 OBF FGA2 CG312 CG331 HGA3 0.1780 3 0.00 ! FLUROALK fluoro_alkanes HGA7 CG312 CG331 HGA3 0.1780 3 0.00 ! FLUROALK fluoro_alkanes CG2R61 CG312 PG1 OG2P1 0.00 3 0.00 ! BDFP, Difuorobenzylphosphonate \ re-optimize? CG2R61 CG312 PG1 OG311 0.1000 2 0.00 ! BDFP, BDFD, Difuorobenzylphosphonate CG2R61 CG312 PG1 OG311 0.4000 3 0.00 ! BDFP, BDFD, Difuorobenzylphosphonate FGA2 CG312 PG1 OG2P1 0.00 3 0.00 ! BDFP, Difuorobenzylphosphonate \ re-optimize? FGA2 CG312 PG1 OG311 0.1000 3 0.00 ! BDFP, BDFD, Difuorobenzylphosphonate CG2R61 CG312 PG2 OG2P1 0.00 3 0.00 ! BDFD, Difuorobenzylphosphonate / re-optimize? FGA2 CG312 PG2 OG2P1 0.00 3 0.00 ! BDFD, Difuorobenzylphosphonate / re-optimize? FGA2 CG312 SG311 CG321 0.6638 1 0.00 ! 2FM, by ac_aa FGA2 CG312 SG311 CG321 0.3504 2 0.00 ! 2FM, by ac_aa FGA2 CG312 SG311 CG321 0.4422 3 0.00 ! 2FM, by ac_aa HGA7 CG312 SG311 CG321 0.0693 3 0.00 ! 2FM, by ac_aa CG2O1 CG314 CG321 CG2O1 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O1 CG314 CG321 CG2O3 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O1 CG314 CG321 CG2R51 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O1 CG314 CG321 CG2R61 0.0400 3 0.00 ! PROT 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 CG2O1 CG314 CG321 CG311 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O1 CG314 CG321 CG321 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O1 CG314 CG321 OG311 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O1 CG314 CG321 SG301 0.2000 3 0.00 ! deleteme DELETEME (we want to use wildcarting) CG2O1 CG314 CG321 SG311 0.2000 3 0.00 ! PROT N-terminal AA - standard parameter CG2O1 CG314 CG321 HGA2 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O3 CG314 CG321 CG2O1 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O3 CG314 CG321 CG2O3 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O3 CG314 CG321 CG2R51 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O3 CG314 CG321 CG2R61 0.0400 3 0.00 ! PROT 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 CG2O3 CG314 CG321 CG311 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O3 CG314 CG321 CG321 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O3 CG314 CG321 OG311 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O3 CG314 CG321 SG311 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O3 CG314 CG321 CLGA1 0.2266 1 180.00 ! C2N, by ac_aa CG2O3 CG314 CG321 CLGA1 0.1333 3 0.00 ! C2N, by ac_aa CG2O3 CG314 CG321 HGA2 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG321 CG314 CG321 CG321 0.2000 3 0.00 ! 3MRB,Gamma-3 methyl piperidine, alpha-benzyl GA CDCA amide, cacha CG321 CG314 CG321 NG2S1 0.2000 3 0.00 ! 3MRB, Gamma-3 methyl piperidine, alpha-benzyl GA CDCA amide, cacha CG321 CG314 CG321 HGA2 0.1950 3 0.00 ! 3MRB,Gamma-3 methyl piperidine, alpha-benzyl GA CDCA amide, cacha reset to default by kevo CG331 CG314 CG321 CG321 0.2000 3 0.00 ! from CG321 CG314 CG321 CG321, PENALTY= 0.9 AGM CG331 CG314 CG321 CG331 0.2000 3 0.00 ! sidechai , from CG331 CG311 CG321 CG331, penalty= 1 AGM CG331 CG314 CG321 HGA2 0.1950 3 0.00 ! from CG321 CG314 CG321 HGA2, PENALTY= 0.9 AGM NG2P1 CG314 CG321 CG321 0.1950 3 0.00 ! from CG321 CG321 CG324 NG2P1, PENALTY= 4 AGM NG2P1 CG314 CG321 CG331 0.1950 3 0.00 ! sidechai , from CG321 CG321 CG324 NG2P1, penalty= 4.9 AGM NG2P1 CG314 CG321 HGA2 0.1950 3 0.00 ! from HGA2 CG321 CG324 NG2P1, PENALTY= 4 AGM NG3P0 CG314 CG321 CG321 0.1950 3 0.00 ! from NG3P2 CG314 CG321 CG321, PENALTY= 1.8 DDE DDEP NG3P0 CG314 CG321 HGA2 0.1950 3 0.00 ! from NG3P2 CG314 CG321 HGA2, PENALTY= 1.8 DDE DDEP NG3P2 CG314 CG321 CG321 0.1950 3 0.00 ! 3MRB, Gamma-3 methyl piperidine, alpha-benzyl GA CDCA amide, cacha NG3P2 CG314 CG321 NG2S1 0.1950 3 0.00 ! 3MRB, Gamma-3 methyl piperidine, alpha-benzyl GA CDCA amide, cacha NG3P2 CG314 CG321 HGA2 0.1950 3 0.00 ! 3MRB, Gamma-3 methyl piperidine, alpha-benzyl GA CDCA amide, cacha NG3P3 CG314 CG321 CG2O1 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 NG3P3 CG314 CG321 CG2O3 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 NG3P3 CG314 CG321 CG2R51 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 NG3P3 CG314 CG321 CG2R61 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 NG3P3 CG314 CG321 CG311 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 NG3P3 CG314 CG321 CG321 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 NG3P3 CG314 CG321 OG311 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 NG3P3 CG314 CG321 SG311 0.2000 3 0.00 ! PROT N-terminal AA - standard parameter NG3P3 CG314 CG321 CLGA1 0.1017 3 0.00 ! C2N, by ac_aa NG3P3 CG314 CG321 HGA2 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 HGA1 CG314 CG321 CG2O1 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 HGA1 CG314 CG321 CG2O3 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 HGA1 CG314 CG321 CG2R51 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 HGA1 CG314 CG321 CG2R61 0.0400 3 0.00 ! PROT 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 HGA1 CG314 CG321 CG311 0.1950 3 0.00 ! PROT N-terminal AA - standard parameter collided with NA, sugar HGA1 CG314 CG321 CG321 0.1950 3 0.00 ! NA abasic nucleoside HGA1 CG314 CG321 CG331 0.1950 3 0.00 ! sidechai , from HGA1 CG314 CG321 CG321, penalty= 0.9 AGM HGA1 CG314 CG321 NG2S1 0.2000 3 0.00 ! 3MRB, Gamma-3 methyl piperidine, alpha-benzyl GA CDCA amide, cacha HGA1 CG314 CG321 OG311 0.1950 3 0.00 ! PROT N-terminal AA - standard parameter collided with NA, sugar HGA1 CG314 CG321 SG311 0.1950 3 0.00 ! PROT N-terminal AA - standard parameter collided with PROTNA sahc HGA1 CG314 CG321 CLGA1 0.4970 3 0.00 ! C2N, by ac_aa HGA1 CG314 CG321 HGA2 0.1950 3 0.00 ! NA, sugar HGP5 CG314 CG321 CG321 0.1950 3 0.00 ! from HGA1 CG314 CG321 CG321, PENALTY= 13, DDE HGP5 CG314 CG321 HGA2 0.1950 3 0.00 ! from HGA2 CG321 CG324 HGP5, PENALTY= 4 DDE DDEP CG2O1 CG314 CG331 HGA3 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O3 CG314 CG331 HGA3 0.1600 3 0.00 ! PROT rotation barrier in Ethane (SF) CG321 CG314 CG331 HGA3 0.2000 3 0.00 ! from CG321 CG311 CG331 HGA3, PENALTY= 1 AGM CG331 CG314 CG331 HGA3 0.1950 3 0.00 ! from CG331 CG311 CG331 HGA3, penalty= 1 IAM NG2P1 CG314 CG331 HGA3 0.1950 3 0.00 ! from HGA2 CG321 CG324 NG2P1, PENALTY= 10 AGM NG3P0 CG314 CG331 HGA3 0.2000 3 0.00 ! from NG3P3 CG314 CG331 HGA3, penalty= 2.7 DDE NG3P2 CG314 CG331 HGA3 0.2000 3 0.00 ! from NG3P3 CG314 CG331 HGA3, penalty= 0.9 IAM NG3P3 CG314 CG331 HGA3 0.2000 3 0.00 ! PROT N-terminal AA - standard parameter HGA1 CG314 CG331 HGA3 0.1950 3 0.00 ! PROT N-terminal AA - standard parameter HGP5 CG314 CG331 HGA3 0.1600 3 0.00 ! from HGP5 CG324 CG331 HGA3, penalty= 4 DDE CG2O3 CG314 CG3C51 CG3C52 0.1547 4 0.00 ! 5CS, by ac_aa CG2O3 CG314 CG3C51 OG3C51 4.6027 1 180.00 ! 5CS, by ac_aa CG2O3 CG314 CG3C51 HGA1 0.4063 3 0.00 ! 5CS, by ac_aa NG3P3 CG314 CG3C51 CG3C52 0.7824 3 0.00 ! 5CS, by ac_aa NG3P3 CG314 CG3C51 OG3C51 2.1504 1 0.00 ! 5CS, by ac_aa NG3P3 CG314 CG3C51 HGA1 0.1380 3 0.00 ! 5CS, by ac_aa HGA1 CG314 CG3C51 CG3C52 0.1600 3 0.00 ! from HGA1 CG311 CG3C51 CG3C52, penalty= 1 5CS HGA1 CG314 CG3C51 OG3C51 0.1600 3 0.00 ! from HGA2 CG321 CG3C51 OG3C51, penalty= 5 5CS HGA1 CG314 CG3C51 HGA1 0.1600 3 0.00 ! from HGA1 CG311 CG3C51 HGA1, penalty= 1 5CS CG321 CG314 NG2P1 CG2N1 0.0000 6 180.00 ! from CG321 CG324 NG2P1 CG2N1, PENALTY= 4 AGM CG321 CG314 NG2P1 HGP2 0.0000 6 180.00 ! from CG321 CG324 NG2P1 HGP2, PENALTY= 4 AGM CG331 CG314 NG2P1 CG2N1 0.0000 6 180.00 ! from CG321 CG324 NG2P1 CG2N1, PENALTY= 4.9 AGM CG331 CG314 NG2P1 HGP2 0.0000 6 180.00 ! from CG321 CG324 NG2P1 HGP2, PENALTY= 4.9 AGM HGA1 CG314 NG2P1 CG2N1 0.0000 6 180.00 ! from HGA2 CG324 NG2P1 CG2N1, PENALTY= 4 AGM HGA1 CG314 NG2P1 HGP2 0.0000 6 180.00 ! from HGA2 CG324 NG2P1 HGP2, PENALTY= 4 AGM NG3P3 CG314 NG311 CG321 0.4115 1 0.00 ! from CG331 NG311 CG314 NG3P3, AGT NG3P3 CG314 NG311 CG321 0.4772 2 0.00 ! from CG331 NG311 CG314 NG3P3, AGT NG3P3 CG314 NG311 CG321 0.5266 3 0.00 ! from CG331 NG311 CG314 NG3P3, AGT NG3P3 CG314 NG311 CG331 0.4115 1 0.00 ! AGT, by ac_aa NG3P3 CG314 NG311 CG331 0.4772 2 0.00 ! AGT, by ac_aa NG3P3 CG314 NG311 CG331 0.5266 3 0.00 ! AGT, by ac_aa NG3P3 CG314 NG311 HGPAM1 0.9760 2 180.00 ! AGT, by ac_aa NG3P3 CG314 NG311 HGPAM1 0.1398 3 0.00 ! AGT, by ac_aa SG311 CG314 NG311 CG321 0.6354 1 0.00 ! from CG331 NG311 CG314 SG311, AGT SG311 CG314 NG311 CG321 2.0970 2 0.00 ! from CG331 NG311 CG314 SG311, AGT SG311 CG314 NG311 CG321 1.7202 3 0.00 ! from CG331 NG311 CG314 SG311, AGT SG311 CG314 NG311 CG331 0.6354 1 0.00 ! AGT, by ac_aa SG311 CG314 NG311 CG331 2.0970 2 0.00 ! AGT, by ac_aa SG311 CG314 NG311 CG331 1.7202 3 0.00 ! AGT, by ac_aa SG311 CG314 NG311 HGPAM1 1.0911 2 180.00 ! AGT, by ac_aa SG311 CG314 NG311 HGPAM1 0.6350 3 180.00 ! AGT, by ac_aa HGA1 CG314 NG311 CG321 0.0000 3 0.00 ! from HGA2 CG321 NG311 CG321, PENALTY= 5 AGT HGA1 CG314 NG311 CG331 0.0000 3 0.00 ! from HGA2 CG321 NG311 CG321, penalty= 5.9 AGT HGA1 CG314 NG311 HGPAM1 0.0500 3 0.00 ! from HGA2 CG321 NG311 HGPAM1, PENALTY= 5 AGT CG2O1 CG314 NG3P0 CG334 2.0631 1 180.00 ! DDE, by ac_aa CG2O1 CG314 NG3P0 CG334 0.8466 2 180.00 ! DDE, by ac_aa CG2O1 CG314 NG3P0 CG334 0.3676 3 0.00 ! DDE, by ac_aa CG321 CG314 NG3P0 CG334 0.2600 3 0.00 ! from CG321 CG324 NG3P0 CG334, PENALTY= 4 DDE DDEP CG331 CG314 NG3P0 CG334 0.2600 3 0.00 ! from CG331 CG324 NG3P0 CG334, penalty= 4 DDE HGP5 CG314 NG3P0 CG334 0.2600 3 0.00 ! from HGP5 CG324 NG3P0 CG334, PENALTY= 4 DDE DDEP CG321 CG314 NG3P2 CG324 0.1000 3 0.00 ! 3MRB, Gamma-3 methyl piperidine, alpha-benzyl GA CDCA amide, cacha CG321 CG314 NG3P2 HGP2 0.1000 3 0.00 ! 3MRB, Gamma-3 methyl piperidine, alpha-benzyl GA CDCA amide, cacha CG331 CG314 NG3P2 CG324 0.1000 3 0.00 ! from CG321 CG314 NG3P2 CG324, penalty= 0.9 IAM CG331 CG314 NG3P2 HGP2 0.1000 3 0.00 ! from CG321 CG314 NG3P2 HGP2, penalty= 0.9 IAM HGA1 CG314 NG3P2 CG324 0.1000 3 0.00 ! 3MRB, Gamma-3 methyl piperidine, alpha-benzyl GA CDCA amide, cacha HGA1 CG314 NG3P2 HGP2 0.1000 3 0.00 ! 3MRB, Gamma-3 methyl piperidine, alpha-benzyl GA CDCA amide, cacha CG2D1 CG314 NG3P3 HGP2 0.2210 3 0.00 ! ACZ, by ac_aa CG2O1 CG314 NG3P3 HGP2 0.1000 3 0.00 ! PROT N-terminal AA - standard parameter CG2O3 CG314 NG3P3 HGP2 0.1000 3 0.00 ! PROT 0.715->0.10 METHYLAMMONIUM (KK) CG2R51 CG314 NG3P3 HGP2 0.0009 3 0.00 ! 143, by ac_aa CG302 CG314 NG3P3 HGP2 0.2915 3 180.00 ! FLA, by ac_aa CG311 CG314 NG3P3 HGP2 0.1000 3 0.00 ! PROT 0.715->0.10 METHYLAMMONIUM (KK) CG321 CG314 NG3P3 HGP2 0.1000 3 0.00 ! PROT 0.715->0.10 METHYLAMMONIUM (KK) CG331 CG314 NG3P3 HGP2 0.1000 3 0.00 ! PROT N-terminal AA - standard parameter CG3C51 CG314 NG3P3 HGP2 0.1000 3 0.00 ! from CG321 CG314 NG3P3 HGP2, PENALTY= 10 5CS NG311 CG314 NG3P3 HGP2 0.4670 3 0.00 ! AGT, by ac_aa SG311 CG314 NG3P3 HGP2 0.0259 3 0.00 ! AGT, by ac_aa HGA1 CG314 NG3P3 HGP2 0.1000 3 0.00 ! PROT 0.715->0.10 METHYLAMMONIUM (KK) NG311 CG314 SG311 CG321 0.7681 1 0.00 ! from NG311 CG314 SG311 CG331, AGT NG311 CG314 SG311 CG321 0.4046 2 0.00 ! from NG311 CG314 SG311 CG331, AGT NG311 CG314 SG311 CG321 0.5613 3 0.00 ! from NG311 CG314 SG311 CG331, AGT NG311 CG314 SG311 CG321 0.0399 4 0.00 ! from NG311 CG314 SG311 CG331, AGT NG311 CG314 SG311 CG331 0.7681 1 0.00 ! AGT, by ac_aa NG311 CG314 SG311 CG331 0.4046 2 0.00 ! AGT, by ac_aa NG311 CG314 SG311 CG331 0.5613 3 0.00 ! AGT, by ac_aa NG311 CG314 SG311 CG331 0.0399 4 0.00 ! AGT, by ac_aa NG3P3 CG314 SG311 CG321 0.2443 1 0.00 ! from NG3P3 CG314 SG311 CG331, AGT NG3P3 CG314 SG311 CG321 1.4904 2 0.00 ! from NG3P3 CG314 SG311 CG331, AGT NG3P3 CG314 SG311 CG321 0.0435 3 0.00 ! from NG3P3 CG314 SG311 CG331, AGT NG3P3 CG314 SG311 CG331 0.2443 1 0.00 ! AGT, by ac_aa NG3P3 CG314 SG311 CG331 1.4904 2 0.00 ! AGT, by ac_aa NG3P3 CG314 SG311 CG331 0.0435 3 0.00 ! AGT, by ac_aa HGA1 CG314 SG311 CG321 0.2800 3 0.00 ! from HGA2 CG321 SG311 CG321, PENALTY= 5 AGT HGA1 CG314 SG311 CG331 0.2800 3 0.00 ! from HGA2 CG321 SG311 CG331, penalty= 5 AGT CG1T1 CG321 CG321 CG321 0.2000 3 0.00 ! HXYN, OCTY CG1T1 CG321 CG321 CG331 0.2000 3 0.00 ! PNTY CG1T1 CG321 CG321 HGA2 0.1950 3 0.00 ! HXYN , OCTY CG2D1 CG321 CG321 CG2D1 0.9000 1 180.00 ! GAU, (15he), yxu, RNA CG2D1 CG321 CG321 CG2D1 0.3000 3 180.00 ! GAU, (15he), yxu, RNA CG2D1 CG321 CG321 CG2O3 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2D1 CG321 CG321 CG321 0.1400 1 180.0 ! 2-hexene, adm jr., 11/09 CG2D1 CG321 CG321 CG321 0.1700 2 0.0 ! 2-hexene, adm jr., 11/09 CG2D1 CG321 CG321 CG321 0.0500 3 180.0 ! 2-hexene, adm jr., 11/09 CG2D1 CG321 CG321 CG331 0.1400 1 180.0 ! 2-hexene, adm jr., 11/09 CG2D1 CG321 CG321 CG331 0.1700 2 0.0 ! 2-hexene, adm jr., 11/09 CG2D1 CG321 CG321 CG331 0.0500 3 180.0 ! 2-hexene, adm jr., 11/09 CG2D1 CG321 CG321 HGA2 0.1950 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2DC1 CG321 CG321 CG2O1 0.2000 3 0.00 ! from CG2D1 CG321 CG321 CG2O3, CRQ CG2DC1 CG321 CG321 CG321 0.1900 3 0.00 ! RETINOL TMCH CG2DC1 CG321 CG321 CG331 0.1400 1 180.00 ! sidechai , from CG2D1 CG321 CG321 CG331, penalty= 0.5 2NP CG2DC1 CG321 CG321 CG331 0.1700 2 0.00 ! sidechai , from CG2D1 CG321 CG321 CG331, penalty= 0.5 2NP CG2DC1 CG321 CG321 CG331 0.0500 3 180.00 ! sidechai , from CG2D1 CG321 CG321 CG331, penalty= 0.5 2NP CG2DC1 CG321 CG321 SG311 0.3078 1 0.00 ! NRQ, by ac_aa1 CG2DC1 CG321 CG321 SG311 0.3538 2 0.00 ! NRQ, by ac_aa1 CG2DC1 CG321 CG321 SG311 0.3344 3 180.00 ! NRQ, by ac_aa1 CG2DC1 CG321 CG321 HGA2 0.1900 3 0.00 ! RETINOL TMCH CG2DC2 CG321 CG321 CG2O1 0.2000 3 0.00 ! from CG2D1 CG321 CG321 CG2O3, CRQ CG2DC2 CG321 CG321 CG321 0.1900 3 0.00 ! RETINOL TMCH CG2DC2 CG321 CG321 CG331 0.1400 1 180.00 ! sidechai , from CG2D1 CG321 CG321 CG331, penalty= 0.5 2NP CG2DC2 CG321 CG321 CG331 0.1700 2 0.00 ! sidechai , from CG2D1 CG321 CG321 CG331, penalty= 0.5 2NP CG2DC2 CG321 CG321 CG331 0.0500 3 180.00 ! sidechai , from CG2D1 CG321 CG321 CG331, penalty= 0.5 2NP CG2DC2 CG321 CG321 SG311 0.3078 1 0.00 ! NRQ, by ac_aa1 CG2DC2 CG321 CG321 SG311 0.3538 2 0.00 ! NRQ, by ac_aa1 CG2DC2 CG321 CG321 SG311 0.3344 3 180.00 ! NRQ, by ac_aa1 CG2DC2 CG321 CG321 HGA2 0.1900 3 0.00 ! RETINOL TMCH CG2O1 CG321 CG321 CG2O1 0.2000 3 0.00 ! PMHA, hydrazone-containing model compound: PROT alkane update, adm jr., 3/2/92, sz CG2O1 CG321 CG321 CG311 0.1950 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O1 CG321 CG321 CG314 0.1950 3 0.00 ! PROT N-terminal AA - standard parameter CG2O1 CG321 CG321 CG321 0.1950 3 0.00 ! from CG2O1 CG321 CG321 CG311, PENALTY= 0.6 LA2 CG2O1 CG321 CG321 NG2S0 0.3800 3 0.00 ! H2U, yxu, RNA CG2O1 CG321 CG321 NG2S1 0.2000 3 0.00 ! from NG2S1 CG311 CG321 CG2O1, PENALTY= 4 4HH LYX CG2O1 CG321 CG321 HGA2 0.1950 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O2 CG321 CG321 CG311 0.1950 3 0.00 ! GMGA, cacha CG2O2 CG321 CG321 CG314 0.1950 3 0.00 ! from CG2O1 CG321 CG321 CG314, PENALTY= 2.5 CYG CG2O2 CG321 CG321 CG321 0.2100 1 180.00 ! LIPID methylbutyrate CG2O2 CG321 CG321 CG321 0.3900 2 0.00 ! LIPID methylbutyrate CG2O2 CG321 CG321 CG321 0.3500 3 180.00 ! LIPID methylbutyrate CG2O2 CG321 CG321 CG321 0.1100 4 0.00 ! LIPID methylbutyrate CG2O2 CG321 CG321 CG321 0.0900 6 180.00 ! LIPID methylbutyrate CG2O2 CG321 CG321 CG331 0.2100 1 180.00 ! LIPID methylbutyrate CG2O2 CG321 CG321 CG331 0.3900 2 0.00 ! LIPID methylbutyrate CG2O2 CG321 CG321 CG331 0.3500 3 180.00 ! LIPID methylbutyrate CG2O2 CG321 CG321 CG331 0.1100 4 0.00 ! LIPID methylbutyrate CG2O2 CG321 CG321 CG331 0.0900 6 180.00 ! LIPID methylbutyrate CG2O2 CG321 CG321 HGA2 0.1950 3 0.00 ! deleteme DELETEME (we want to use wildcarting) CG2O3 CG321 CG321 CG2R61 0.0400 3 0.00 ! FBIB, Fatty Binding Inhibitior B, cacha CG2O3 CG321 CG321 CG311 0.1950 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O3 CG321 CG321 CG314 0.1950 3 0.00 ! PROT N-terminal AA - standard parameter CG2O3 CG321 CG321 CG321 0.06450 2 0.00 ! LIPID alkane, 4/04, jbk CG2O3 CG321 CG321 CG321 0.14975 3 180.00 ! LIPID alkane, 4/04, jbk CG2O3 CG321 CG321 CG321 0.09458 4 0.00 ! LIPID alkane, 4/04, jbk CG2O3 CG321 CG321 CG321 0.11251 5 0.00 ! LIPID alkane, 4/04, jbk CG2O3 CG321 CG321 HGA2 0.1950 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG2O5 CG321 CG321 CG314 0.1950 3 0.00 ! from CG2O1 CG321 CG321 CG314, PENALTY= 3 CYD CG2O5 CG321 CG321 CG321 0.2100 1 180.00 ! CHON, cyclohexanone; from LIPID methylbutyrate; yapol CG2O5 CG321 CG321 CG321 0.3900 2 0.00 ! CHON, cyclohexanone; from LIPID methylbutyrate; yapol CG2O5 CG321 CG321 CG321 0.3500 3 180.00 ! CHON, cyclohexanone; from LIPID methylbutyrate; yapol CG2O5 CG321 CG321 CG321 0.1100 4 0.00 ! CHON, cyclohexanone; from LIPID methylbutyrate; yapol CG2O5 CG321 CG321 CG321 0.0900 6 180.00 ! CHON, cyclohexanone; from LIPID methylbutyrate; yapol CG2O5 CG321 CG321 CG331 0.2100 1 180.00 ! sidechai , from CG2O5 CG321 CG321 CG321, penalty= 0.9 26P CG2O5 CG321 CG321 CG331 0.3900 2 0.00 ! sidechai , from CG2O5 CG321 CG321 CG321, penalty= 0.9 26P CG2O5 CG321 CG321 CG331 0.3500 3 180.00 ! sidechai , from CG2O5 CG321 CG321 CG321, penalty= 0.9 26P CG2O5 CG321 CG321 CG331 0.1100 4 0.00 ! sidechai , from CG2O5 CG321 CG321 CG321, penalty= 0.9 26P CG2O5 CG321 CG321 CG331 0.0900 6 180.00 ! sidechai , from CG2O5 CG321 CG321 CG321, penalty= 0.9 26P CG2O5 CG321 CG321 HGA2 0.1950 3 0.00 ! CHON, cyclohexanone; from CG2O2 CG321 CG321 HGA2; yapol CG2R51 CG321 CG321 CG311 0.0400 3 0.00 ! WBG, from CG2R61 CG321 CG321 CG321, yxu, RNA CG2R51 CG321 CG321 CG321 0.0400 3 0.00 ! INCA model for D3R, xxwy CG2R51 CG321 CG321 NG301 0.0400 3 0.00 ! D3R set1 scaffold 2, xxwy CG2R51 CG321 CG321 HGA2 0.2000 3 0.00 ! INCA model for D3R, xxwy CG2R52 CG321 CG321 CG321 0.0400 3 0.00 ! INCA model for D3R, xxwy CG2R52 CG321 CG321 NG301 0.0400 3 0.00 ! D3R set1 scaffold 1, xxwy CG2R52 CG321 CG321 HGA2 0.2000 3 0.00 ! INCA model for D3R, xxwy CG2R53 CG321 CG321 CG314 0.0400 3 0.00 ! from CG2R52 CG321 CG321 CG321, PENALTY= 18, DDEP CG2R53 CG321 CG321 HGA2 0.2000 3 0.00 ! from CG2R52 CG321 CG321 HGA2, PENALTY= 1 DDE DDEP CG2R61 CG321 CG321 CG321 0.0400 3 0.00 ! PROT ethylbenzene CG2R61 CG321 CG321 NG2S1 0.1900 3 0.00 ! 2AEPD, 2-ethylamino-pyridine CDCA conjugate, corrected by kevo CG2R61 CG321 CG321 HGA2 0.0400 3 0.00 ! PROT ethylbenzene CG301 CG321 CG321 CG311 0.2000 3 0.00 ! CA, Cholic Acid, cacha, 03/06 CG301 CG321 CG321 CG321 0.1950 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG301 CG321 CG321 HGA2 0.1950 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG311 CG321 CG321 CG311 0.1950 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG311 CG321 CG321 CG321 0.5000 3 0.00 ! CARBOCY carbocyclic sugars CG311 CG321 CG321 CG321 0.5000 6 180.00 ! CARBOCY carbocyclic sugars CG311 CG321 CG321 CG324 0.1950 3 0.00 ! FLAVOP PIP1,2,3 CG311 CG321 CG321 CG3RC1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG311 CG321 CG321 NG2R61 0.2000 3 0.00 ! 5UHA, from CG321 CG321 CG321 NG2S1, yxu, RNA CG311 CG321 CG321 SG311 0.1950 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG311 CG321 CG321 BRGA1 0.9618 1 180.00 ! BIU, by ac_aa CG311 CG321 CG321 BRGA1 0.1199 3 180.00 ! BIU, by ac_aa CG311 CG321 CG321 HGA2 0.1950 3 0.00 ! NA abasic nucleoside CG314 CG321 CG321 CG321 0.5000 3 0.00 ! CARBOCY carbocyclic sugars CG314 CG321 CG321 CG321 0.5000 6 180.00 ! CARBOCY carbocyclic sugars CG314 CG321 CG321 CG324 0.1950 3 0.00 ! PROT N-terminal AA - standard parameter collided with FLAVOP PIP1,2,3 CG314 CG321 CG321 CG331 0.5000 3 0.00 ! sidechai , from CG314 CG321 CG321 CG321, penalty= 0.9 6CL CG314 CG321 CG321 CG331 0.5000 6 180.00 ! sidechai , from CG314 CG321 CG321 CG321, penalty= 0.9 6CL CG314 CG321 CG321 NG2R61 0.5000 1 180.00 ! 3AU, from 3pru, yxu, RNA CG314 CG321 CG321 SG311 0.1950 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG314 CG321 CG321 HGA2 0.1950 3 0.00 ! NA abasic nucleoside CG321 CG321 CG321 CG321 0.06450 2 0.00 ! LIPID alkane, 4/04, jbk (Jeff Klauda) CG321 CG321 CG321 CG321 0.14975 3 180.00 ! LIPID alkane, 4/04, jbk CG321 CG321 CG321 CG321 0.09458 4 0.00 ! LIPID alkane, 4/04, jbk CG321 CG321 CG321 CG321 0.11251 5 0.00 ! LIPID alkane, 4/04, jbk CG321 CG321 CG321 CG324 0.1950 3 0.00 ! FLAVOP PIP1,2,3 CG321 CG321 CG321 CG331 0.15051 2 0.00 ! LIPID alkane, 4/04, jbk (Jeff Klauda) CG321 CG321 CG321 CG331 0.08133 3 180.00 ! LIPID alkane, 4/04, jbk CG321 CG321 CG321 CG331 0.10824 4 0.00 ! LIPID alkane, 4/04, jbk CG321 CG321 CG321 CG331 0.20391 5 0.00 ! LIPID alkane, 4/04, jbk CG321 CG321 CG321 CG3C50 0.4000 3 0.00 ! MSCH model for D3R, xxwy CG321 CG321 CG321 CG3RC1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG321 CG321 CG321 NG2D1 0.7900 1 180.00 ! from EEPI's CG331 CG321 CG321 NG2D1, fylin CG321 CG321 CG321 NG2D1 0.2000 2 0.00 ! from EEPI's CG331 CG321 CG321 NG2D1, fylin CG321 CG321 CG321 NG2D1 0.1200 3 0.00 ! from EEPI's CG331 CG321 CG321 NG2D1, fylin CG321 CG321 CG321 NG2D1 0.1500 4 0.00 ! from EEPI's CG331 CG321 CG321 NG2D1, fylin CG321 CG321 CG321 NG2D1 0.0500 6 180.00 ! from EEPI's CG331 CG321 CG321 NG2D1, fylin CG321 CG321 CG321 NG2S0 0.2000 3 0.00 ! from CG321 CG321 CG321 NG2S1, PENALTY= 1 FHO CG321 CG321 CG321 NG2S1 0.2000 3 0.00 ! ALBE, Alpha Lysine Benzyl Ester CDCA Amide, cacha CG321 CG321 CG321 NG2S3 0.2000 3 0.00 ! from CG321 CG321 CG321 NG2S1, PENALTY= 9 APK GPL CG321 CG321 CG321 NG301 0.1600 1 180.00 ! TSPD model for D3R, xxwy CG321 CG321 CG321 NG301 0.3900 2 0.00 ! TSPD model for D3R, xxwy CG321 CG321 CG321 NG311 0.3000 3 0.00 ! K2Cn, from prnc, yxu, RNA CG321 CG321 CG321 OG301 0.1600 1 180.00 ! methylpropylether, 2/12/05, ATM CG321 CG321 CG321 OG301 0.3900 2 0.00 ! methylpropylether CG321 CG321 CG321 OG302 0.1950 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG321 CG321 CG321 OG303 0.1950 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG321 CG321 CG321 OG311 0.1950 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG321 CG321 CG321 OG3C61 0.1900 1 180.00 ! THP, tetrahydropyran CG321 CG321 CG321 OG3C61 1.00 2 180.00 ! THP, tetrahydropyran CG321 CG321 CG321 OG3C61 0.6000 3 0.00 ! THP, tetrahydropyran CG321 CG321 CG321 OG3C61 0.0800 4 180.00 ! THP, tetrahydropyran CG321 CG321 CG321 SG311 0.1950 3 0.00 ! THPS, thiopyran CG321 CG321 CG321 HGA2 0.1950 3 0.00 ! LIPID alkanes CG324 CG321 CG321 CG324 0.1950 3 0.00 ! R2C, from CG36, yxu, RNA CG324 CG321 CG321 CG331 0.1950 3 0.00 ! from CG321 CG321 CG321 CG324, penalty= 0.9 DA2 CG324 CG321 CG321 HGA2 0.1950 3 0.00 ! FLAVOP PIP1,2,3 CG331 CG321 CG321 CG331 0.03819 2 0.00 ! LIPID alkane, 4/04, jbk CG331 CG321 CG321 CG331 0.03178 6 180.00 ! LIPID alkane, 4/04, jbk CG331 CG321 CG321 NG1T1 0.7406 1 180.00 ! AZH, by ac_aa CG331 CG321 CG321 NG1T1 0.6447 3 0.00 ! AZH, by ac_aa CG331 CG321 CG321 NG2D1 0.7900 1 180.00 ! EEPI, fylin CG331 CG321 CG321 NG2D1 0.2000 2 0.00 ! EEPI, fylin CG331 CG321 CG321 NG2D1 0.1200 3 0.00 ! EEPI, fylin CG331 CG321 CG321 NG2D1 0.1500 4 0.00 ! EEPI, fylin CG331 CG321 CG321 NG2D1 0.0500 6 180.00 ! EEPI, fylin CG331 CG321 CG321 NG2R61 0.5000 1 180.00 ! 3pru, yxu, RNA CG331 CG321 CG321 NG2S1 0.2000 3 0.00 ! sidechai , from CG321 CG321 CG321 NG2S1, penalty= 0.9 CIR CG331 CG321 CG321 NG311 0.3000 3 0.00 ! prnc, yxu, RNA CG331 CG321 CG321 OG301 0.1600 1 180.00 ! methylpropylether, 2/12/05, ATM CG331 CG321 CG321 OG301 0.3900 2 0.00 ! methylpropylether CG331 CG321 CG321 OG311 0.1950 3 0.00 ! PROH, n-propanol, kevo for gsk/ibm CG331 CG321 CG321 SG301 0.1950 3 0.00 ! from CG331 CG321 CG321 SG311, PENALTY= 1 PR3 CG331 CG321 CG321 SG311 0.1950 3 0.00 ! PRSH, n-thiopropanol, kevo for gsk/ibm CG331 CG321 CG321 SG3O1 0.9400 1 180.00 ! PSNA, propyl sulfonate, xhe CG331 CG321 CG321 SG3O1 0.3800 2 0.00 ! PSNA, propyl sulfonate, xhe CG331 CG321 CG321 SG3O1 0.1100 3 0.00 ! PSNA, propyl sulfonate, xhe CG331 CG321 CG321 HGA2 0.1800 3 0.00 ! LIPID alkane CG3C50 CG321 CG321 NG301 0.1600 1 180.00 ! D3R set2 scaffold, xxwy CG3C50 CG321 CG321 NG301 0.3900 2 0.00 ! D3R set2 scaffold, xxwy CG3C50 CG321 CG321 HGA2 0.5000 3 0.00 ! MSCH model for D3R, xxwy CG3RC1 CG321 CG321 HGA2 0.1950 3 0.00 ! LIPID alkanes NG1T1 CG321 CG321 HGA2 0.0006 3 0.00 ! AZH, by ac_aa NG2D1 CG321 CG321 HGA2 0.2000 3 0.00 ! EEPI, from NG2S1 CG321 CG321 HGA2, fylin NG2R61 CG321 CG321 HGA2 0.1000 3 0.00 ! 3AU, yxu, RNA NG2S0 CG321 CG321 HGA2 0.1950 3 0.00 ! H2U, yxu, RNA NG2S1 CG321 CG321 SG311 0.2000 3 0.00 ! from NG2S1 CG311 CG321 SG311, PENALTY= 4 4HH LYX NG2S1 CG321 CG321 SG3O1 0.9500 1 180.00 ! NACT, N-acetyltaurine, compromise between 6-31G* and 6-31+G*, xxwy & kevo NG2S1 CG321 CG321 SG3O1 1.3300 2 0.00 ! NACT, N-acetyltaurine, compromise between 6-31G* and 6-31+G*, xxwy & kevo NG2S1 CG321 CG321 SG3O1 0.0800 3 180.00 ! NACT, N-acetyltaurine, compromise between 6-31G* and 6-31+G*, xxwy & kevo NG2S1 CG321 CG321 HGA2 0.1950 3 0.00 ! TCA, Taurocholic Acid, cacha, 03/06 OK NG2S3 CG321 CG321 HGA2 0.1950 3 0.00 ! from NG2S3 CG321 CG331 HGA3, PENALTY= 6 APK GPL NG301 CG321 CG321 HGA2 0.1600 3 0.00 ! TSPD model for D3R, xxwy NG311 CG321 CG321 HGA2 0.1950 3 0.00 ! K2Cn, cgenff_compromise, kevo NG321 CG321 CG321 SG311 0.6000 1 0.00 ! asbb, PC, 2020 , N9-C10-C13-S15 NG321 CG321 CG321 SG311 0.2000 2 180.00 ! asbb, PC, 2020 , N9-C10-C13-S15 NG321 CG321 CG321 SG311 0.3000 3 0.00 ! asbb, PC, 2020 , N9-C10-C13-S15 NG321 CG321 CG321 HGA2 0.1250 3 0.00 ! asbb, PC, 2020 , N9-C10-C13-H68 OG301 CG321 CG321 OG301 0.2500 1 180.00 ! 1,2 dimethoxyethane, 2/12/05, ATM OG301 CG321 CG321 OG301 1.2400 2 0.00 ! 1,2 dimethoxyethane OG301 CG321 CG321 HGA2 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell OG302 CG321 CG321 HGA2 0.1950 3 0.00 ! PROT alkane update, adm jr., 3/2/92 OG303 CG321 CG321 OG303 0.1950 3 0.00 ! PROT alkane update, adm jr., 3/2/92 OG303 CG321 CG321 HGA2 0.1950 3 0.00 ! PROT alkane update, adm jr., 3/2/92 OG311 CG321 CG321 SG301 2.6297 1 180.00 ! CME, by ac_aa OG311 CG321 CG321 SG301 0.3320 2 180.00 ! CME, by ac_aa OG311 CG321 CG321 SG301 0.2318 3 0.00 ! CME, by ac_aa OG311 CG321 CG321 SG311 1.7406 1 180.00 ! OCY, by ac_aa OG311 CG321 CG321 SG311 0.1196 3 0.00 ! OCY, by ac_aa OG311 CG321 CG321 HGA2 0.1950 3 0.00 ! PROT alkane update, adm jr., 3/2/92 OG3C61 CG321 CG321 OG3C61 0.1950 3 0.00 ! DIOX, dioxane OG3C61 CG321 CG321 HGA2 0.1950 3 0.00 ! DIOX, dioxane SG301 CG321 CG321 HGA2 0.0100 3 0.00 ! from SG311 CG321 CG321 HGA2, penalty= 1 CME PR3 SG311 CG321 CG321 SG311 0.1000 3 0.00 ! DITH, dithiane SG311 CG321 CG321 HGA2 0.0100 3 0.00 ! PROT DTN 8/24/90 SG3O1 CG321 CG321 HGA2 0.0100 1 0.00 ! PSNA, propyl sulfonate, xhe SG3O2 CG321 CG321 HGA2 0.0100 1 0.00 ! from SG3O1 CG321 CG321 HGA2, PENALTY= 5 OMT SG3O3 CG321 CG321 HGA2 0.1600 3 0.00 ! from SG3O3 CG321 CG331 HGA3, PENALTY= 6 MHO SME BRGA1 CG321 CG321 HGA2 0.3000 3 0.00 ! from BRGA1 CG321 CG331 HGA3, PENALTY= 6 BIU HGA2 CG321 CG321 HGA2 0.2200 3 0.00 ! LIPID alkanes CG331 CG321 CG322 CG2O3 0.9514 3 0.00 ! FGA4, by ac_aa CG331 CG321 CG322 FGA1 0.3448 3 180.00 ! FGA4, by ac_aa CG331 CG321 CG322 HGA6 0.0183 3 180.00 ! FGA4, by ac_aa HGA2 CG321 CG322 CG2O3 0.1651 3 0.00 ! FGA4, by ac_aa HGA2 CG321 CG322 FGA1 0.1850 3 0.00 ! from FGA1 CG322 CG331 HGA3, PENALTY= 6 FGA4 HGA2 CG321 CG322 HGA6 0.1850 3 0.00 ! from HGA6 CG322 CG331 HGA3, PENALTY= 6 FGA4 CG2R61 CG321 CG324 NG3P1 0.2000 3 0.00 ! fentanyl, Lesnik et al, 2020 CG2R61 CG321 CG324 HGA2 0.0400 3 0.00 ! fentanyl, Lesnik et al, 2020 CG311 CG321 CG324 NG3P1 1.00 3 0.00 ! BPAB, Gamma N-benzyl piperidine alpha benzyl CDCA amide, cacha ! @@@ Kenno: 0.1950 -> 1.00 CG311 CG321 CG324 NG3P2 1.00 3 0.00 ! G4MP, Gamma-4-Methyl Piperidine Glu Acid CDCA Amide, cacha ! @@@ Kenno: 0.1950 -> 1.00 CG311 CG321 CG324 NG3P3 0.1950 3 0.00 ! from CG321 CG321 CG324 NG3P3, PENALTY= 0.6 5CT CG311 CG321 CG324 HGA2 0.1950 3 0.00 ! FLAVOP PIP1,2,3 CG321 CG321 CG324 NG2P1 0.1950 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG321 CG321 CG324 NG3P0 1.0000 3 0.00 ! from CG321 CG321 CG324 NG3P1, PENALTY= 1.2 M3L CG321 CG321 CG324 NG3P1 1.00 3 0.00 ! FLAVOP PIP1,2,3 ! @@@ Kenno: 0.1950 -> 1.00 CG321 CG321 CG324 NG3P2 1.00 3 0.00 ! PIP, piperidine ! @@@ Kenno: 0.1950 -> 1.00 CG321 CG321 CG324 NG3P3 0.1950 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG321 CG321 CG324 HGA2 0.1950 3 0.00 ! FLAVOP PIP1,2,3 CG321 CG321 CG324 HGP5 0.4373 3 180.00 ! M3L, by ac_aa CG331 CG321 CG324 NG2O1 0.8773 1 180.00 ! NIPR, nitropropane, abar CG331 CG321 CG324 NG2O1 0.2382 2 0.00 ! NIPR, nitropropane, abar CG331 CG321 CG324 NG2O1 0.1465 3 180.00 ! NIPR, nitropropane, abar CG331 CG321 CG324 NG2P1 0.1950 3 0.00 ! pncp, yxu, RNA CG331 CG321 CG324 HGA2 0.1950 3 0.00 ! NIPR, nitropropane; from CG321 CG321 CG324 HGA2; abar OG302 CG321 CG324 NG3P0 3.3000 1 180.00 ! LIPID choline, 12/92 OG302 CG321 CG324 NG3P0 -0.4000 3 180.00 ! LIPID choline, 12/92 OG302 CG321 CG324 HGP5 0.1950 3 0.00 ! PROT alkane update, adm jr., 3/2/92 OG303 CG321 CG324 NG3P0 3.3000 1 180.00 ! LIPID choline, 12/92 OG303 CG321 CG324 NG3P0 -0.4000 3 180.00 ! LIPID choline, 12/92 OG303 CG321 CG324 NG3P3 0.7000 1 180.00 ! LIPID ethanolamine OG303 CG321 CG324 HGA2 0.1950 3 0.00 ! PROT alkane update, adm jr., 3/2/92 OG303 CG321 CG324 HGP5 0.1950 3 0.00 ! PROT alkane update, adm jr., 3/2/92 OG311 CG321 CG324 NG3P0 4.3000 1 180.00 ! LIPID choline, 12/92 OG311 CG321 CG324 NG3P0 -0.4000 3 180.00 ! LIPID choline, 12/92 OG311 CG321 CG324 NG3P3 0.7000 1 180.00 ! LIPID ethanolamine OG311 CG321 CG324 HGA2 0.1950 3 0.00 ! PROT alkane update, adm jr., 3/2/92 OG311 CG321 CG324 HGP5 0.1950 3 0.00 ! PROT alkane update, adm jr., 3/2/92 OG3C61 CG321 CG324 NG3P2 0.8000 3 0.00 ! MORP, morpholine OG3C61 CG321 CG324 HGA2 0.1950 3 0.00 ! MORP, morpholine SG311 CG321 CG324 NG3P2 0.8000 3 0.00 ! TMOR, thiomorpholine SG311 CG321 CG324 NG3P3 0.8000 3 0.00 ! from SG311 CG321 CG324 NG3P2, PENALTY= 0.9 SLZ SG311 CG321 CG324 HGA2 0.1950 3 0.00 ! TMOR, thiomorpholine SG3O1 CG321 CG324 NG3P2 4.8000 1 180.00 ! 5TU, yxu, RNA SG3O1 CG321 CG324 NG3P2 0.4500 2 180.00 ! 5TU, yxu, RNA SG3O1 CG321 CG324 HGA2 0.0500 1 0.00 ! 5TU, yxu, RNA HGA2 CG321 CG324 NG2O1 0.1950 3 0.00 ! NIPR, nitropropane; from NG2S1 CG321 CG321 HGA2; abar HGA2 CG321 CG324 NG2P1 0.1950 3 0.00 ! PROT alkane update, adm jr., 3/2/92 HGA2 CG321 CG324 NG3P0 0.1950 3 0.00 ! PROT alkane update, adm jr., 3/2/92 HGA2 CG321 CG324 NG3P1 0.1950 3 0.00 ! FLAVOP PIP1,2,3 HGA2 CG321 CG324 NG3P2 0.1950 3 0.00 ! PIP, piperidine HGA2 CG321 CG324 NG3P3 0.1950 3 0.00 ! PROT alkane update, adm jr., 3/2/92 HGA2 CG321 CG324 HGA2 0.1950 3 0.00 ! FLAVOP PIP1,2,3 HGA2 CG321 CG324 HGP5 0.1950 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG1T1 CG321 CG331 HGA3 0.1950 3 0.00 ! BUTY CG2D1 CG321 CG331 HGA3 0.1600 3 0.00 ! PROT rotation barrier in Ethane (SF) CG2DC1 CG321 CG331 HGA3 0.1600 3 0.00 ! from CG2D1 CG321 CG331 HGA3, penalty= 0.5 TPQ TPQP CG2DC2 CG321 CG331 HGA3 0.1600 3 0.00 ! from CG2D1 CG321 CG331 HGA3, penalty= 0.5 TPQ TPQP CG2O1 CG321 CG331 HGA3 0.1600 3 0.00 ! PROT rotation barrier in Ethane (SF) CG2O2 CG321 CG331 HGA3 0.1600 3 0.00 ! PROT rotation barrier in Ethane (SF) CG2O3 CG321 CG331 HGA3 0.1600 3 0.00 ! PROT rotation barrier in Ethane (SF) CG2O4 CG321 CG331 HGA3 0.1600 3 0.00 ! PALD, propionaldehyde from PROT rotation barrier in Ethane (SF) unmodified CG2O5 CG321 CG331 HGA3 0.1600 3 0.00 ! Methyl group torsion, kevo CG2R51 CG321 CG331 HGA3 0.1600 3 0.00 ! PROT rotation barrier in Ethane (SF) CG2R53 CG321 CG331 HGA3 0.1600 3 0.00 ! ETEA, 5-Ethyl-1H-tetrazole, pchat CG2R61 CG321 CG331 HGA3 0.0400 3 0.00 ! PROT 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92 CG301 CG321 CG331 HGA3 0.1600 3 0.00 ! DMBU, dimethoxybutane, sna CG311 CG321 CG331 HGA3 0.1600 3 0.00 ! PROT rotation barrier in Ethane (SF) CG312 CG321 CG331 HGA3 0.0867 3 0.00 ! OBF, by ac_aa CG314 CG321 CG331 HGA3 0.2000 3 0.00 ! sidechai , from CG324 CG321 CG331 HGA3, penalty= 0.6 AGM CG321 CG321 CG331 HGA3 0.1600 3 0.00 ! PROT rotation barrier in Ethane (SF) CG322 CG321 CG331 HGA3 0.1045 3 0.00 ! FGA4, by ac_aa CG324 CG321 CG331 HGA3 0.2000 3 0.00 ! NIPR, nitropropane; from CG314 CG311 CG331 HGA3; abar CG331 CG321 CG331 HGA3 0.1600 3 0.00 ! PROT rotation barrier in Ethane (SF) CG3C31 CG321 CG331 HGA3 0.1600 3 0.00 ! 1BOX, 1-butene oxide; default from CG321 CG321 CG331 HGA3; sc NG1T1 CG321 CG331 HGA3 0.2563 3 0.00 ! AZDA, by ac_aa NG2D1 CG321 CG331 HGA3 0.1500 3 0.00 ! EICY, ethyl isocyanate, xxwy NG2R51 CG321 CG331 HGA3 0.1950 3 0.00 ! ETRZ, 1-Ethyl-1,2,3-triazole, from NG2S1 CG321 CG331 HGA3, kevo NG2R53 CG321 CG331 HGA3 0.1950 3 0.00 ! from NG2S1 CG321 CG331 HGA3, penalty= 1 6V1 NG2R61 CG321 CG331 HGA3 0.13 3 0.0 ! flavin NG2S0 CG321 CG331 HGA3 0.1950 3 0.00 ! from NG2S1 CG321 CG331 HGA3, PENALTY= 1 I4G BXT FHO NG2S1 CG321 CG331 HGA3 0.1950 3 0.00 ! DECB, diethyl carbamate, cacha NG2S3 CG321 CG331 HGA3 0.1950 3 0.00 ! NESM, N-ethyl-sulfamate; from NG2S1 CG321 CG331 HGA3; my NG301 CG321 CG331 HGA3 0.18 3 0.0 ! flavin NG311 CG321 CG331 HGA3 0.1600 3 0.00 ! PEI polymers, default parameter, kevo OG301 CG321 CG331 HGA3 0.1600 3 0.00 ! alkane, 4/98, yin and mackerell OG302 CG321 CG331 HGA3 0.1950 3 0.00 ! PROT alkane update, adm jr., 3/2/92 OG303 CG321 CG331 HGA3 0.1600 3 0.00 ! PROT rotation barrier in Ethane (SF) OG311 CG321 CG331 HGA3 0.1600 3 0.00 ! PROT rotation barrier in Ethane (SF) OG312 CG321 CG331 HGA3 0.1600 3 0.00 ! PROT rotation barrier in Ethane (SF) SG2P1 CG321 CG331 HGA3 0.1259 3 0.00 ! CSPP, by ac_aa SG301 CG321 CG331 HGA3 0.0100 3 0.00 ! PROT DTN 8/24/90 SG311 CG321 CG331 HGA3 0.1600 3 0.00 ! PROT rotation barrier in Ethane (SF) SG3O1 CG321 CG331 HGA3 0.1100 3 0.00 ! ESNA, ethyl sulfonate, xhe SG3O2 CG321 CG331 HGA3 0.0770 3 0.00 ! EESM, N-ethylethanesulfonamide; MESN, methyl ethyl sulfone; xxwy & xhe SG3O3 CG321 CG331 HGA3 0.1600 3 0.00 ! MESO, methylethylsulfoxide; default parameter; kevo CLGA1 CG321 CG331 HGA3 0.3000 3 0.00 ! CLET BRGA1 CG321 CG331 HGA3 0.3000 3 0.00 ! BRET BG201 CG321 CG331 HGA3 0.1386 1 180.00 ! BORE,BONE,BNNE Boronic acid, sr HGA2 CG321 CG331 HGA3 0.1600 3 0.00 ! PROT rotation barrier in Ethane (SF) CG331 CG321 CG3C31 CG3C31 0.00 3 0.00 ! 1BOX, 1-butene oxide, kevo CG331 CG321 CG3C31 OG3C31 0.4700 1 180.00 ! 1BOX, 1-butene oxide, kevo CG331 CG321 CG3C31 OG3C31 0.1300 3 0.00 ! 1BOX, 1-butene oxide, kevo CG331 CG321 CG3C31 HGA1 0.1800 1 0.00 ! 1BOX, 1-butene oxide, kevo CG331 CG321 CG3C31 HGA1 1.0700 3 0.00 ! 1BOX, 1-butene oxide, kevo HGA2 CG321 CG3C31 CG3C31 0.0100 1 0.00 ! 1BOX, 1-butene oxide, kevo HGA2 CG321 CG3C31 CG3C31 0.0200 3 0.00 ! 1BOX, 1-butene oxide, kevo HGA2 CG321 CG3C31 OG3C31 0.5000 1 0.00 ! 1BOX, 1-butene oxide, kevo HGA2 CG321 CG3C31 OG3C31 0.2700 3 0.00 ! 1BOX, 1-butene oxide, kevo HGA2 CG321 CG3C31 HGA1 0.00 3 0.00 ! 1BOX, 1-butene oxide; kept at 0; sc CG321 CG321 CG3C50 CG2R53 0.8000 4 180.00 ! MSCH model for D3R, xxwy CG321 CG321 CG3C50 CG2RC0 0.8000 4 180.00 ! MSCH model for D3R, xxwy CG321 CG321 CG3C50 CG321 0.4000 3 0.00 ! MSCH model for D3R, xxwy HGA2 CG321 CG3C50 CG2R53 0.00 3 0.00 ! MSCH model for D3R, xxwy HGA2 CG321 CG3C50 CG2RC0 0.00 3 0.00 ! MSCH model for D3R, xxwy HGA2 CG321 CG3C50 CG321 0.00 3 0.00 ! MSCH model for D3R, xxwy OG301 CG321 CG3C51 CG3C52 0.2000 3 180.00 ! 3POMP, 3-phenoxymethylpyrrolidine; from NA, sugar; kevo OG301 CG321 CG3C51 HGA1 0.1950 3 0.00 ! 3POMP, 3-phenoxymethylpyrrolidine; from NA, sugar; kevo OG303 CG321 CG3C51 CG3C51 2.5000 1 180.00 ! NA, sugar OG303 CG321 CG3C51 CG3C51 0.4000 2 0.00 ! NA, sugar OG303 CG321 CG3C51 CG3C51 0.8000 3 180.00 ! NA, sugar OG303 CG321 CG3C51 CG3C51 0.2000 4 180.00 ! NA, sugar OG303 CG321 CG3C51 CG3C52 0.2000 3 180.00 ! NA, sugar OG303 CG321 CG3C51 CG3RC1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars OG303 CG321 CG3C51 OG3C51 3.4000 1 180.00 ! NA, sugar OG303 CG321 CG3C51 HGA1 0.1950 3 0.00 ! NA, sugar OG311 CG321 CG3C51 CG3C51 2.5000 1 180.00 ! NA, sugar OG311 CG321 CG3C51 CG3C51 0.4000 2 0.00 ! NA, sugar OG311 CG321 CG3C51 CG3C51 0.8000 3 180.00 ! NA, sugar OG311 CG321 CG3C51 CG3C51 0.2000 4 180.00 ! NA, sugar OG311 CG321 CG3C51 CG3C52 0.2000 3 180.00 ! CARBOCY carbocyclic sugars OG311 CG321 CG3C51 OG3C51 3.4000 1 180.00 ! NA, sugar OG311 CG321 CG3C51 HGA1 0.1950 3 0.00 ! NA, sugar SG311 CG321 CG3C51 CG3C51 2.5000 1 180.00 ! PROTNA sahc SG311 CG321 CG3C51 CG3C51 0.4000 2 0.00 ! PROTNA sahc SG311 CG321 CG3C51 CG3C51 0.8000 3 180.00 ! PROTNA sahc SG311 CG321 CG3C51 CG3C51 0.2000 4 180.00 ! PROTNA sahc SG311 CG321 CG3C51 OG3C51 3.4000 1 180.00 ! PROTNA sahc SG311 CG321 CG3C51 HGA1 0.1950 3 0.00 ! PROTNA sahc HGA2 CG321 CG3C51 CG3C51 0.1600 3 0.00 ! alkane, 4/98, yin and mackerell, tf2m viv HGA2 CG321 CG3C51 CG3C52 0.1600 3 0.00 ! alkane, 4/98, yin and mackerell, tf2m viv HGA2 CG321 CG3C51 CG3RC1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars HGA2 CG321 CG3C51 OG3C51 0.1600 3 0.00 ! alkane, 4/98, yin and mackerell, tf2m viv HGA2 CG321 CG3C51 HGA1 0.1600 3 0.00 ! alkane, 4/98, yin and mackerell, tf2m viv CG321 CG321 CG3RC1 CG331 0.2000 3 0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 CG321 CG321 CG3RC1 CG3C51 0.1580 3 0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 CG321 CG321 CG3RC1 CG3C52 0.2000 3 0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 CG321 CG321 CG3RC1 CG3RC1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG321 CG321 CG3RC1 HGA1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars OG303 CG321 CG3RC1 CG3C31 0.1500 1 180.00 ! CARBOCY carbocyclic sugars OG303 CG321 CG3RC1 CG3C51 0.5000 2 0.00 ! CARBOCY carbocyclic sugars OG303 CG321 CG3RC1 CG3RC1 0.6000 1 0.00 ! CARBOCY carbocyclic sugars OG303 CG321 CG3RC1 CG3RC1 0.4500 2 0.00 ! CARBOCY carbocyclic sugars OG303 CG321 CG3RC1 CG3RC1 0.7000 3 0.00 ! CARBOCY carbocyclic sugars HGA2 CG321 CG3RC1 CG331 0.1900 3 0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 HGA2 CG321 CG3RC1 CG3C31 0.1950 3 0.00 ! CARBOCY carbocyclic sugars HGA2 CG321 CG3RC1 CG3C51 0.1950 3 0.00 ! CARBOCY carbocyclic sugars HGA2 CG321 CG3RC1 CG3C52 0.1950 1 0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 HGA2 CG321 CG3RC1 CG3RC1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars HGA2 CG321 CG3RC1 HGA1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG321 CG321 NG1T1 NG1T1 0.3656 3 0.00 ! AZH, by ac_aa CG331 CG321 NG1T1 NG1T1 0.6075 1 0.00 ! AZDA, by ac_aa CG331 CG321 NG1T1 NG1T1 0.4074 3 0.00 ! AZDA, by ac_aa HGA2 CG321 NG1T1 NG1T1 0.0270 1 180.00 ! AZDA, by ac_aa CG311 CG321 NG2D1 CG2O1 0.6595 1 0.00 ! ABMM, amide base, from CG331 CG321 NG2D1 CG2O1, sr CG311 CG321 NG2D1 CG2O1 0.0498 2 0.00 ! ABMM, amide base, from CG331 CG321 NG2D1 CG2O1, sr CG311 CG321 NG2D1 CG2O1 1.6145 3 180.00 ! ABMM, amide base, from CG331 CG321 NG2D1 CG2O1, sr CG321 CG321 NG2D1 CG2D1 0.6100 1 0.00 ! EEPI, fylin CG321 CG321 NG2D1 CG2D1 0.6200 2 180.00 ! EEPI, fylin CG321 CG321 NG2D1 CG2D1 0.2500 3 0.00 ! EEPI, fylin CG321 CG321 NG2D1 CG2D1 0.6000 4 0.00 ! EEPI, fylin CG321 CG321 NG2D1 CG2D1 0.2500 6 0.00 ! EEPI, fylin CG321 CG321 NG2D1 CG2D1O 0.6100 1 0.00 ! from CG321 CG321 NG2D1 CG2D1, PENALTY= 3 FZN CG321 CG321 NG2D1 CG2D1O 0.6200 2 180.00 ! from CG321 CG321 NG2D1 CG2D1, PENALTY= 3 FZN CG321 CG321 NG2D1 CG2D1O 0.2500 3 0.00 ! from CG321 CG321 NG2D1 CG2D1, PENALTY= 3 FZN CG321 CG321 NG2D1 CG2D1O 0.6000 4 0.00 ! from CG321 CG321 NG2D1 CG2D1, PENALTY= 3 FZN CG321 CG321 NG2D1 CG2D1O 0.2500 6 0.00 ! from CG321 CG321 NG2D1 CG2D1, PENALTY= 3 FZN CG321 CG321 NG2D1 CG2D2O 0.6100 1 0.00 ! from CG321 CG321 NG2D1 CG2D1, PENALTY= 3 FZN CG321 CG321 NG2D1 CG2D2O 0.6200 2 180.00 ! from CG321 CG321 NG2D1 CG2D1, PENALTY= 3 FZN CG321 CG321 NG2D1 CG2D2O 0.2500 3 0.00 ! from CG321 CG321 NG2D1 CG2D1, PENALTY= 3 FZN CG321 CG321 NG2D1 CG2D2O 0.6000 4 0.00 ! from CG321 CG321 NG2D1 CG2D1, PENALTY= 3 FZN CG321 CG321 NG2D1 CG2D2O 0.2500 6 0.00 ! from CG321 CG321 NG2D1 CG2D1, PENALTY= 3 FZN CG321 CG321 NG2D1 CG2DC1 0.6100 1 0.00 ! from CG321 CG321 NG2D1 CG2D1, PENALTY= 0.5 IT1 LLP MCL CG321 CG321 NG2D1 CG2DC1 0.6200 2 180.00 ! from CG321 CG321 NG2D1 CG2D1, PENALTY= 0.5 IT1 LLP MCL CG321 CG321 NG2D1 CG2DC1 0.2500 3 0.00 ! from CG321 CG321 NG2D1 CG2D1, PENALTY= 0.5 IT1 LLP MCL CG321 CG321 NG2D1 CG2DC1 0.6000 4 0.00 ! from CG321 CG321 NG2D1 CG2D1, PENALTY= 0.5 IT1 LLP MCL CG321 CG321 NG2D1 CG2DC1 0.2500 6 0.00 ! from CG321 CG321 NG2D1 CG2D1, PENALTY= 0.5 IT1 LLP MCL CG321 CG321 NG2D1 CG2DC2 0.6100 1 0.00 ! from CG321 CG321 NG2D1 CG2D1, PENALTY= 0.5 IT1 LLP MCL CG321 CG321 NG2D1 CG2DC2 0.6200 2 180.00 ! from CG321 CG321 NG2D1 CG2D1, PENALTY= 0.5 IT1 LLP MCL CG321 CG321 NG2D1 CG2DC2 0.2500 3 0.00 ! from CG321 CG321 NG2D1 CG2D1, PENALTY= 0.5 IT1 LLP MCL CG321 CG321 NG2D1 CG2DC2 0.6000 4 0.00 ! from CG321 CG321 NG2D1 CG2D1, PENALTY= 0.5 IT1 LLP MCL CG321 CG321 NG2D1 CG2DC2 0.2500 6 0.00 ! from CG321 CG321 NG2D1 CG2D1, PENALTY= 0.5 IT1 LLP MCL CG321 CG321 NG2D1 CG2N2 0.1900 1 180.00 ! DH3T, fylin CG321 CG321 NG2D1 CG2N2 0.3400 2 180.00 ! DH3T, fylin CG321 CG321 NG2D1 CG2N2 0.5600 3 180.00 ! DH3T, fylin CG321 CG321 NG2D1 CG2N2 0.1200 4 0.00 ! DH3T, fylin CG321 CG321 NG2D1 CG2N2 0.1200 6 180.00 ! DH3T, fylin CG321 CG321 NG2D1 CG2O1 0.6595 1 0.00 ! ABMM, amide base, from CG331 CG321 NG2D1 CG2O1, sr CG321 CG321 NG2D1 CG2O1 0.0498 2 0.00 ! ABMM, amide base, from CG331 CG321 NG2D1 CG2O1, sr CG321 CG321 NG2D1 CG2O1 1.6145 3 180.00 ! ABMM, amide base, from CG331 CG321 NG2D1 CG2O1, sr CG331 CG321 NG2D1 CG2DC1 0.6100 1 0.00 ! from CG321 CG321 NG2D1 CG2D1, penalty= 1.4 IT1P MCL CG331 CG321 NG2D1 CG2DC1 0.6200 2 180.00 ! from CG321 CG321 NG2D1 CG2D1, penalty= 1.4 IT1P MCL CG331 CG321 NG2D1 CG2DC1 0.2500 3 0.00 ! from CG321 CG321 NG2D1 CG2D1, penalty= 1.4 IT1P MCL CG331 CG321 NG2D1 CG2DC1 0.6000 4 0.00 ! from CG321 CG321 NG2D1 CG2D1, penalty= 1.4 IT1P MCL CG331 CG321 NG2D1 CG2DC1 0.2500 6 0.00 ! from CG321 CG321 NG2D1 CG2D1, penalty= 1.4 IT1P MCL CG331 CG321 NG2D1 CG2DC2 0.6100 1 0.00 ! from CG321 CG321 NG2D1 CG2D1, penalty= 1.4 IT1P MCL CG331 CG321 NG2D1 CG2DC2 0.6200 2 180.00 ! from CG321 CG321 NG2D1 CG2D1, penalty= 1.4 IT1P MCL CG331 CG321 NG2D1 CG2DC2 0.2500 3 0.00 ! from CG321 CG321 NG2D1 CG2D1, penalty= 1.4 IT1P MCL CG331 CG321 NG2D1 CG2DC2 0.6000 4 0.00 ! from CG321 CG321 NG2D1 CG2D1, penalty= 1.4 IT1P MCL CG331 CG321 NG2D1 CG2DC2 0.2500 6 0.00 ! from CG321 CG321 NG2D1 CG2D1, penalty= 1.4 IT1P MCL CG331 CG321 NG2D1 CG2N2 0.1900 1 0.00 ! MT2A, fylin CG331 CG321 NG2D1 CG2N2 0.3400 2 180.00 ! MT2A, fylin CG331 CG321 NG2D1 CG2N2 0.5600 3 180.00 ! MT2A, fylin CG331 CG321 NG2D1 CG2N2 0.1200 4 0.00 ! MT2A, fylin CG331 CG321 NG2D1 CG2N2 0.1200 6 180.00 ! MT2A, fylin CG331 CG321 NG2D1 CG2O1 0.6595 1 0.00 ! ABMM, amide base, sr CG331 CG321 NG2D1 CG2O1 0.0498 2 0.00 ! ABMM, amide base, sr CG331 CG321 NG2D1 CG2O1 1.6145 3 180.00 ! ABMM, amide base, sr HGA2 CG321 NG2D1 CG2D1 0.1000 3 0.00 ! EEPI, from HGA3 CG331 NG2D1 CG2D1, fylin HGA2 CG321 NG2D1 CG2D1O 0.1000 3 0.00 ! from HGA2 CG321 NG2D1 CG2D1, PENALTY= 3 FZN HGA2 CG321 NG2D1 CG2D2O 0.1000 3 0.00 ! from HGA2 CG321 NG2D1 CG2D1, PENALTY= 3 FZN HGA2 CG321 NG2D1 CG2DC1 0.1000 3 0.00 ! from HGA2 CG321 NG2D1 CG2D1, PENALTY= 0.5 IT1 IT1P LLP HGA2 CG321 NG2D1 CG2DC2 0.1000 3 0.00 ! from HGA2 CG321 NG2D1 CG2D1, PENALTY= 0.5 IT1 IT1P LLP HGA2 CG321 NG2D1 CG2N2 0.1100 3 180.00 ! MT2A, from HGA3 CG331 NG2D1 CG2N1, fylin HGA2 CG321 NG2D1 CG2O1 0.1100 3 180.00 ! ABMM, amide base, sr CG2O1 CG321 NG2R51 CG2R51 0.8947 1 180.00 ! B2H, by ac_aa CG2O1 CG321 NG2R51 CG2R51 0.4246 2 180.00 ! B2H, by ac_aa CG2O1 CG321 NG2R51 CG2R51 0.4842 3 0.00 ! B2H, by ac_aa CG2O1 CG321 NG2R51 CG2R53 0.5536 1 180.00 ! XYG, by ac_aa CG2O1 CG321 NG2R51 CG2R53 0.5583 2 0.00 ! XYG, by ac_aa CG2O1 CG321 NG2R51 CG2R53 0.2046 3 0.00 ! XYG, by ac_aa CG2O4 CG321 NG2R51 CG2R51 0.6645 1 0.00 ! C12, by ac_aa CG2O4 CG321 NG2R51 CG2R51 3.6173 2 0.00 ! C12, by ac_aa CG2O4 CG321 NG2R51 CG2R51 1.3081 3 0.00 ! C12, by ac_aa CG2O4 CG321 NG2R51 CG2R53 1.0027 1 180.00 ! C12, by ac_aa CG2O4 CG321 NG2R51 CG2R53 3.2956 2 180.00 ! C12, by ac_aa CG2O4 CG321 NG2R51 CG2R53 1.6093 3 0.00 ! C12, by ac_aa CG331 CG321 NG2R51 CG2R51 0.3850 1 0.00 ! ETRZ, 1-Ethyl-1,2,3-triazole, kevo CG331 CG321 NG2R51 CG2R51 0.4200 2 0.00 ! ETRZ, 1-Ethyl-1,2,3-triazole, kevo CG331 CG321 NG2R51 CG2R51 0.0800 3 0.00 ! ETRZ, 1-Ethyl-1,2,3-triazole, kevo CG331 CG321 NG2R51 CG2R51 0.0550 4 0.00 ! ETRZ, 1-Ethyl-1,2,3-triazole, kevo CG331 CG321 NG2R51 CG2R53 0.3850 1 0.00 ! from CG331 CG321 NG2R51 CG2R51, penalty= 2.5 TRZ4 CG331 CG321 NG2R51 CG2R53 0.4200 2 0.00 ! from CG331 CG321 NG2R51 CG2R51, penalty= 2.5 TRZ4 CG331 CG321 NG2R51 CG2R53 0.0800 3 0.00 ! from CG331 CG321 NG2R51 CG2R51, penalty= 2.5 TRZ4 CG331 CG321 NG2R51 CG2R53 0.0550 4 0.00 ! from CG331 CG321 NG2R51 CG2R51, penalty= 2.5 TRZ4 CG331 CG321 NG2R51 NG2R50 0.3850 1 180.00 ! ETRZ, 1-Ethyl-1,2,3-triazole, kevo CG331 CG321 NG2R51 NG2R50 0.4200 2 0.00 ! ETRZ, 1-Ethyl-1,2,3-triazole, kevo CG331 CG321 NG2R51 NG2R50 0.0800 3 180.00 ! ETRZ, 1-Ethyl-1,2,3-triazole, kevo CG331 CG321 NG2R51 NG2R50 0.0550 4 0.00 ! ETRZ, 1-Ethyl-1,2,3-triazole, kevo HGA2 CG321 NG2R51 CG2R51 0.00 3 0.00 ! ETRZ, 1-Ethyl-1,2,3-triazole, from HGA3 CG331 NG2R51 CG2R53, kevo HGA2 CG321 NG2R51 CG2R53 0.0000 3 0.00 ! from HGA2 CG321 NG2R51 CG2R51, PENALTY= 2.5 CRQ SWG CRF B2H CRO MDO C12 TRZ4 HGA2 CG321 NG2R51 NG2R50 0.00 3 0.00 ! ETRZ, 1-Ethyl-1,2,3-triazole, from HGA3 CG331 NG2R51 CG2R53, kevo CG2O1 CG321 NG2R53 CG2R53 0.0000 1 180.00 ! from CG2O2 CG311 NG2R53 CG2R53, penalty= 5.5 SUI CG331 CG321 NG2R53 CG2R53 0.0000 1 0.00 ! from CG321 CG311 NG2R53 CG2R53, penalty= 4.9 6V1 HGA2 CG321 NG2R53 CG2R53 0.0000 1 0.00 ! from HGA1 CG311 NG2R53 CG2R53, penalty= 4.1 6V1 SUI CG311 CG321 NG2R61 CG2R61 1.69 1 0.0 ! flavin CG311 CG321 NG2R61 CG2R64 1.74 1 0.0 ! flavin CG321 CG321 NG2R61 CG2R63 0.5000 2 0.00 ! 3AU, yxu, RNA CG331 CG321 NG2R61 CG2R61 1.69 1 0.0 ! flavin CG331 CG321 NG2R61 CG2R64 1.74 1 0.0 ! flavin HGA2 CG321 NG2R61 CG2R61 0.00 3 0.0 ! flavin HGA2 CG321 NG2R61 CG2R63 0.0500 6 0.00 ! 3AU, yxu, RNA HGA2 CG321 NG2R61 CG2R64 0.00 3 0.0 ! flavin CG2O1 CG321 NG2S0 CG2O1 0.2000 1 180.00 ! from CG2O1 CG321 NG2S1 CG2O1, PENALTY= 10 I4G CG2O1 CG321 NG2S0 CG321 3.1079 1 0.00 ! I4G, by ac_aa CG311 CG321 NG2S0 CG2O6 0.00 3 0.00 ! MDU, yxu, RNA CG311 CG321 NG2S0 CG321 1.4134 1 0.00 ! from CG331 CG321 NG2S0 CG321, I4G CG311 CG321 NG2S0 CG321 1.2812 2 0.00 ! from CG331 CG321 NG2S0 CG321, I4G CG311 CG321 NG2S0 CG331 0.1000 3 180.00 ! MDU, from H2U_m, yxu, 8/8,13, RNA CG321 CG321 NG2S0 CG2O1 1.8000 1 0.00 ! from CG321 CG321 NG2S1 CG2O1, PENALTY= 10 FHO CG321 CG321 NG2S0 CG2O6 0.00 3 0.00 ! H2U, yxu, RNA CG321 CG321 NG2S0 CG331 0.1000 3 180.00 ! H2U_m, yxu, 8/8,13, RNA CG321 CG321 NG2S0 OG311 0.5980 1 0.00 ! from OG311 NG2S0 CG321 CG331, FHO CG331 CG321 NG2S0 CG2O1 1.8000 1 0.00 ! from CG321 CG321 NG2S1 CG2O1, PENALTY= 10.9 I4G CG331 CG321 NG2S0 CG2O6 0.3500 1 180.00 ! from CG331 CG321 NG2S1 CG2O6, PENALTY= 10 BXT CG331 CG321 NG2S0 CG2O6 0.7500 2 0.00 ! from CG331 CG321 NG2S1 CG2O6, PENALTY= 10 BXT CG331 CG321 NG2S0 CG2O6 0.1500 4 0.00 ! from CG331 CG321 NG2S1 CG2O6, PENALTY= 10 BXT CG331 CG321 NG2S0 CG321 1.4134 1 0.00 ! I4G, by ac_aa CG331 CG321 NG2S0 CG321 1.2812 2 0.00 ! I4G, by ac_aa CG331 CG321 NG2S0 CG331 0.1974 1 0.00 ! BXT, by ac_aa CG331 CG321 NG2S0 OG311 0.5980 1 0.00 ! FHO, by ac_aa HGA2 CG321 NG2S0 CG2O1 0.0000 3 0.00 ! from HGA3 CG331 NG2S0 CG2O1, PENALTY= 6 I4G FHO HGA2 CG321 NG2S0 CG2O6 0.00 3 0.00 ! H2U, yxu, RNA HGA2 CG321 NG2S0 CG321 0.4200 3 0.00 ! from HGA3 CG331 NG2S0 CG331, PENALTY= 6.9 I4G HGA2 CG321 NG2S0 CG331 0.3200 3 0.00 ! H2U_m, yxu, 8/8,13, RNA HGA2 CG321 NG2S0 OG311 0.9212 3 0.00 ! FHO, by ac_aa CG2O1 CG321 NG2S1 CG2O1 0.2000 1 180.00 ! PROT ala dipeptide, new C VDW Rmin, adm jr., 3/3/93c CG2O1 CG321 NG2S1 HGP1 0.00 1 0.00 ! PROT Alanine Dipeptide ab initio calc's (LK) CG2O2 CG321 NG2S1 CG2O1 0.2000 1 180.00 ! PROT Alanine dipeptide; NMA; acetate; etc. backbon adm jr., 3/3/93c CG2O2 CG321 NG2S1 CG2O6 0.2000 1 180.00 ! 6GA, from CG2O3 CG321 NG2S1 CG2O1, yxu, RNA CG2O2 CG321 NG2S1 HGP1 0.00 1 0.00 ! PROT adm jr. 5/02/91, acetic Acid pure solvent CG2O3 CG321 NG2S1 CG2O1 0.2000 1 180.00 ! PROT Alanine dipeptide; NMA; acetate; etc. adm jr., 3/3/93c CG2O3 CG321 NG2S1 CG2O6 0.2000 1 180.00 ! 6GA, from CG2O3 CG321 NG2S1 CG2O1, yxu, RNA CG2O3 CG321 NG2S1 HGP1 0.00 1 0.00 ! PROT Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92 CG2R53 CG321 NG2S1 HGP1 0.0000 1 0.00 ! from CG2R61 CG321 NG2S1 HGP1, PENALTY= 8.5 CR2 CG2R61 CG321 NG2S1 CG2O1 0.0150 1 0.00 ! NZAD, N-benzylacetamide, isg CG2R61 CG321 NG2S1 CG2O1 0.2980 2 0.00 ! NZAD, N-benzylacetamide, isg CG2R61 CG321 NG2S1 CG2O1 0.0760 3 180.00 ! NZAD, N-benzylacetamide, isg CG2R61 CG321 NG2S1 CG2O1 0.6190 4 0.00 ! NZAD, N-benzylacetamide, isg CG2R61 CG321 NG2S1 CG2O1 0.1480 6 0.00 ! NZAD, N-benzylacetamide, isg CG2R61 CG321 NG2S1 HGP1 0.00 1 0.00 ! NZAD, N-benzylacetamide; from CG2O2 CG321 NG2S1 HGP1; isg CG311 CG321 NG2S1 CG2O1 1.8000 1 0.00 ! G4MP, Gamma-4-Methyl Piperidine Glu Acid CDCA Amide, cacha CG311 CG321 NG2S1 HGP1 0.00 1 0.00 ! G4MP, Gamma-4-Methyl Piperidine Glu Acid CDCA Amide, cacha CG314 CG321 NG2S1 CG2O1 1.8000 1 0.00 ! 3MRB, Gamma-3 methyl piperidine, alpha-benzyl GA CDCA amide, cacha CG314 CG321 NG2S1 HGP1 0.00 1 0.00 ! 3MRB, Gamma-3 methyl piperidine, alpha-benzyl GA CDCA amide, cacha CG321 CG321 NG2S1 CG2O1 1.8000 1 0.00 ! slack parameter picked up by 3CPD ==> re-optimize? CG321 CG321 NG2S1 CG2O3 1.8000 1 0.00 ! from CG321 CG321 NG2S1 CG2O1, penalty= 7.5 KCX CG321 CG321 NG2S1 CG2O6 0.3500 1 180.00 ! from CG331 CG321 NG2S1 CG2O6, PENALTY= 0.9 CIR THIC CG321 CG321 NG2S1 CG2O6 0.7500 2 0.00 ! from CG331 CG321 NG2S1 CG2O6, PENALTY= 0.9 CIR THIC CG321 CG321 NG2S1 CG2O6 0.1500 4 0.00 ! from CG331 CG321 NG2S1 CG2O6, PENALTY= 0.9 CIR THIC CG321 CG321 NG2S1 HGP1 0.00 1 0.00 ! PROT from HGP1 NG2S1 CG321 CT3, for lactams, adm jr. CG331 CG321 NG2S1 CG2O1 0.6196 2 0.00 ! 4HH, by ac_aa CG331 CG321 NG2S1 CG2O1 0.1782 3 180.00 ! 4HH, by ac_aa CG331 CG321 NG2S1 CG2O6 0.3500 1 180.00 ! DECB, diethyl carbamate, cacha & xxwy CG331 CG321 NG2S1 CG2O6 0.7500 2 0.00 ! DECB, diethyl carbamate, cacha & xxwy CG331 CG321 NG2S1 CG2O6 0.1500 4 0.00 ! DECB, diethyl carbamate, cacha & xxwy CG331 CG321 NG2S1 HGP1 0.00 1 0.00 ! PROT Alanine Dipeptide ab initio calc's (LK) HGA1 CG321 NG2S1 CG2O1 0.00 1 0.00 ! PROT Alanine Dipeptide ab initio calc's (LK) HGA1 CG321 NG2S1 HGP1 0.00 1 0.00 ! PROT Alanine Dipeptide ab initio calc's (LK) HGA2 CG321 NG2S1 CG2O1 0.00 3 0.00 ! PROT, sp2-methyl, no torsion potential HGA2 CG321 NG2S1 CG2O3 0.0000 3 0.00 ! from HGA2 CG321 NG2S1 CG2O1, penalty= 7.5 KCX HGA2 CG321 NG2S1 CG2O6 0.00 3 0.00 ! DECB, diethyl carbamate, from DMCB, kevo HGA2 CG321 NG2S1 HGP1 0.00 3 0.00 ! PROT, sp2-methyl, no torsion potential CG321 CG321 NG2S3 PG1 1.5406 1 180.00 ! from CG331 CG321 NG2S3 PG1, APK CG321 CG321 NG2S3 PG1 0.0919 2 0.00 ! from CG331 CG321 NG2S3 PG1, APK CG321 CG321 NG2S3 PG1 0.4249 3 0.00 ! from CG331 CG321 NG2S3 PG1, APK CG321 CG321 NG2S3 HGP1 0.7410 1 0.00 ! from CG331 CG321 NG2S3 HGP1, PENALTY= 0.9 APK GPL CG321 CG321 NG2S3 HGP1 0.3210 2 0.00 ! from CG331 CG321 NG2S3 HGP1, PENALTY= 0.9 APK GPL CG321 CG321 NG2S3 HGP1 0.2350 3 180.00 ! from CG331 CG321 NG2S3 HGP1, PENALTY= 0.9 APK GPL CG331 CG321 NG2S3 PG1 1.5406 1 180.00 ! APK, by ac_aa CG331 CG321 NG2S3 PG1 0.0919 2 0.00 ! APK, by ac_aa CG331 CG321 NG2S3 PG1 0.4249 3 0.00 ! APK, by ac_aa CG331 CG321 NG2S3 SG3O1 0.7550 1 180.00 ! NESM, N-ethyl-sulfamate, my & kevo CG331 CG321 NG2S3 SG3O1 0.8660 2 0.00 ! NESM, N-ethyl-sulfamate, my & kevo CG331 CG321 NG2S3 SG3O1 0.6280 3 0.00 ! NESM, N-ethyl-sulfamate, my & kevo CG331 CG321 NG2S3 SG3O1 0.1510 4 180.00 ! NESM, N-ethyl-sulfamate, my & kevo CG331 CG321 NG2S3 SG3O1 0.1130 6 0.00 ! NESM, N-ethyl-sulfamate, my & kevo CG331 CG321 NG2S3 HGP1 0.7410 1 0.00 ! NESM, N-ethyl-sulfamate, my & kevo CG331 CG321 NG2S3 HGP1 0.3210 2 0.00 ! NESM, N-ethyl-sulfamate, my & kevo CG331 CG321 NG2S3 HGP1 0.2350 3 180.00 ! NESM, N-ethyl-sulfamate, my & kevo HGA2 CG321 NG2S3 PG1 0.1500 3 0.00 ! from HGA3 CG331 NG2S3 PG1, PENALTY= 6 APK GPL HGA2 CG321 NG2S3 SG3O1 0.1500 3 0.00 ! NESM, N-ethyl-sulfamate; from HGA3 CG331 NG2S3 PG1; my HGA2 CG321 NG2S3 HGP1 0.0100 3 0.00 ! NESM, N-ethyl-sulfamate; from HGA3 CG331 NG2S3 HGP1; my CG2R51 CG321 NG301 CG321 1.4200 1 180.00 ! D3R set1 scaffold 2, xxwy CG2R51 CG321 NG301 CG321 0.8200 2 0.00 ! D3R set1 scaffold 2, xxwy CG2R51 CG321 NG301 CG321 1.0200 3 0.00 ! D3R set1 scaffold 2, xxwy CG2R51 CG321 NG301 SG3O2 0.1000 1 0.00 ! D3R set1 scaffold 2, xxwy CG2R51 CG321 NG301 SG3O2 0.7000 2 0.00 ! D3R set1 scaffold 2, xxwy CG2R51 CG321 NG301 SG3O2 0.1000 3 0.00 ! D3R set1 scaffold 2, xxwy CG311 CG321 NG301 CG2R61 0.44 1 180.0 ! flavin CG311 CG321 NG301 CG2R61 0.03 2 0.0 ! flavin CG311 CG321 NG301 CG2R61 0.01 3 0.0 ! flavin CG311 CG321 NG301 CG2R64 0.06 2 0.0 ! flavin CG311 CG321 NG301 CG2R64 0.47 3 0.0 ! flavin CG321 CG321 NG301 CG321 1.4200 1 180.00 ! TSPD model for D3R, xxwy CG321 CG321 NG301 CG321 0.8200 2 0.00 ! TSPD model for D3R, xxwy CG321 CG321 NG301 CG321 1.0200 3 0.00 ! TSPD model for D3R, xxwy CG321 CG321 NG301 SG3O2 0.1000 1 0.00 ! TSPD model for D3R, xxwy CG321 CG321 NG301 SG3O2 0.7000 2 0.00 ! TSPD model for D3R, xxwy CG321 CG321 NG301 SG3O2 0.1000 3 0.00 ! TSPD model for D3R, xxwy CG331 CG321 NG301 CG2R61 0.44 1 180.0 ! flavin CG331 CG321 NG301 CG2R61 0.03 2 0.0 ! flavin CG331 CG321 NG301 CG2R61 0.01 3 0.0 ! flavin CG331 CG321 NG301 CG2R64 0.06 2 0.0 ! flavin CG331 CG321 NG301 CG2R64 0.47 3 0.0 ! flavin HGA2 CG321 NG301 CG2R61 0.00 3 180.0 ! flavin HGA2 CG321 NG301 CG2R64 0.00 3 180.0 ! flavin HGA2 CG321 NG301 CG321 0.1000 3 0.00 ! TSPD model for D3R, xxwy HGA2 CG321 NG301 SG3O2 0.1000 3 0.00 ! TSPD model for D3R, xxwy CG2D1 CG321 NG311 CG2R64 2.00 1 180.00 ! 6IA, yxu, RNA CG2D1 CG321 NG311 CG2R64 0.3000 3 180.00 ! 6IA, yxu, RNA CG2D1 CG321 NG311 CG321 1.1000 1 180.00 ! 5UNI, from penm, yxu, RNA CG2D1 CG321 NG311 CG321 0.6000 2 180.00 ! 5UNI, from penm, yxu, RNA CG2D1 CG321 NG311 CG321 0.5000 3 0.00 ! 5UNI, from penm, yxu, RNA CG2D1 CG321 NG311 CG331 1.1000 1 180.00 ! penm, yxu, RNA CG2D1 CG321 NG311 CG331 0.6000 2 180.00 ! penm, yxu, RNA CG2D1 CG321 NG311 CG331 0.5000 3 0.00 ! penm, yxu, RNA CG2D1 CG321 NG311 HGPAM1 0.4800 3 0.00 ! 6IA, yxu, RNA CG2O2 CG321 NG311 CG321 2.00 1 0.00 ! 5UHG, from nmgn, yxu, RNA CG2O2 CG321 NG311 CG321 1.8000 2 0.00 ! 5UHG, from nmgn, yxu, RNA CG2O2 CG321 NG311 CG321 0.5000 3 0.00 ! 5UHG, from nmgn, yxu, RNA CG2O2 CG321 NG311 CG331 2.00 1 0.00 ! nmgn, yxu, RNA CG2O2 CG321 NG311 CG331 1.8000 2 0.00 ! nmgn, yxu, RNA CG2O2 CG321 NG311 CG331 0.5000 3 0.00 ! nmgn, yxu, RNA CG2O2 CG321 NG311 HGPAM1 0.6000 1 180.00 ! 5UHG, yxu, RNA CG2O2 CG321 NG311 HGPAM1 0.3000 2 0.00 ! 5UHG, yxu, RNA CG2O2 CG321 NG311 HGPAM1 0.5000 3 0.00 ! 5UHG, from nmgn, yxu, RNA CG2R51 CG321 NG311 CG3C51 3.00 1 180.00 ! 7GNM, yxu, RNA CG2R51 CG321 NG311 HGPAM1 1.00 2 180.00 ! 7GNM, yxu, RNA CG2R51 CG321 NG311 HGPAM1 0.8000 3 0.00 ! 7GNM, yxu, RNA CG2R61 CG321 NG311 CG331 0.8000 1 180.00 ! ambz, yxu, RNA CG2R61 CG321 NG311 CG331 0.5000 2 0.00 ! ambz, yxu, RNA CG2R61 CG321 NG311 CG331 0.7000 3 0.00 ! ambz, yxu, RNA CG2R61 CG321 NG311 HGPAM1 0.3000 3 0.00 ! ambz, yxu, RNA CG2R62 CG321 NG311 CG321 0.8000 1 180.00 ! 5UHG, from ambz, yxu, RNA CG2R62 CG321 NG311 CG321 0.5000 2 0.00 ! 5UHG, from ambz, yxu, RNA CG2R62 CG321 NG311 CG321 0.7000 3 0.00 ! 5UHG, from ambz, yxu, RNA CG2R62 CG321 NG311 CG331 0.8000 1 180.00 ! 5UNM, from ambz, yxu, RNA CG2R62 CG321 NG311 CG331 0.5000 2 0.00 ! 5UNM, from ambz, yxu, RNA CG2R62 CG321 NG311 CG331 0.7000 3 0.00 ! 5UNM, from ambz, yxu, RNA CG2R62 CG321 NG311 HGPAM1 0.3000 3 0.00 ! 5UHG, from ambz, yxu, RNA CG321 CG321 NG311 CG2R64 0.8000 1 180.00 ! K2Cn, yxu, RNA CG321 CG321 NG311 CG2R64 1.1000 3 0.00 ! K2Cn, yxu, RNA CG321 CG321 NG311 CG314 1.4200 1 180.00 ! from CG321 CG321 NG301 CG321, PENALTY= 22, AGT CG321 CG321 NG311 CG314 0.8200 2 0.00 ! from CG321 CG321 NG301 CG321, PENALTY= 22, AGT CG321 CG321 NG311 CG314 1.0200 3 0.00 ! from CG321 CG321 NG301 CG321, PENALTY= 22, AGT CG321 CG321 NG311 HGPAM1 0.3000 3 0.00 ! K2Cn, cgenff_compromise, kevo CG331 CG321 NG311 SG3O2 0.1000 1 0.00 ! EESM, N-ethylethanesulfonamide, xxwy CG331 CG321 NG311 SG3O2 0.7000 2 0.00 ! EESM, N-ethylethanesulfonamide, xxwy CG331 CG321 NG311 SG3O2 0.1000 3 0.00 ! EESM, N-ethylethanesulfonamide, xxwy CG331 CG321 NG311 HGP1 0.1000 3 0.00 ! EESM, N-ethylethanesulfonamide, xxwy NG311 CG321 NG311 CG2R61 2.5000 1 180.00 ! AOBT, acyclic model introduced for OBTZ to optimize related dihedrals, xxwy NG311 CG321 NG311 CG2R61 1.5000 2 0.00 ! AOBT, acyclic model introduced for OBTZ to optimize related dihedrals, xxwy NG311 CG321 NG311 CG2R61 0.5000 3 0.00 ! AOBT, acyclic model introduced for OBTZ to optimize related dihedrals, xxwy NG311 CG321 NG311 SG3O2 1.4000 1 180.00 ! AOBT, acyclic model introduced for OBTZ to optimize related dihedrals, xxwy NG311 CG321 NG311 SG3O2 0.5000 2 0.00 ! AOBT, acyclic model introduced for OBTZ to optimize related dihedrals, xxwy NG311 CG321 NG311 SG3O2 0.1000 3 0.00 ! AOBT, acyclic model introduced for OBTZ to optimize related dihedrals, xxwy NG311 CG321 NG311 HGP1 0.1000 3 0.00 ! AOBT, acyclic model introduced for OBTZ to optimize related dihedrals, xxwy NG311 CG321 NG311 HGPAM1 1.7000 2 0.00 ! AOBT, acyclic model introduced for OBTZ to optimize related dihedrals, xxwy NG311 CG321 NG311 HGPAM1 0.3000 3 0.00 ! AOBT, acyclic model introduced for OBTZ to optimize related dihedrals, xxwy HGA2 CG321 NG311 CG2R61 0.00 3 180.00 ! AOBT, acyclic model introduced for OBTZ to optimize related dihedrals, xxwy HGA2 CG321 NG311 CG2R64 0.0500 3 180.00 ! K2Cn, from HGA2 CG321 NG311 HGP1, yxu, RNA HGA2 CG321 NG311 CG314 0.1166 3 180.00 ! from HGA3 CG331 NG311 CG314, AGT HGA2 CG321 NG311 CG321 0.00 3 0.00 ! 5UHG, cgenff_compromise, kevo HGA2 CG321 NG311 CG331 0.4000 3 0.00 ! nmgn, yxu, RNA HGA2 CG321 NG311 CG3C51 0.8000 3 0.00 ! 7GNM, yxu, RNA HGA2 CG321 NG311 SG3O2 0.1000 3 0.00 ! EESM, N-ethylethanesulfonamide, xxwy HGA2 CG321 NG311 HGP1 0.0500 3 0.00 ! EESM, N-ethylethanesulfonamide, xxwy HGA2 CG321 NG311 HGPAM1 0.0500 3 0.00 ! PEI0, OBTZ, AOBT, kevo & xxwy CG2O2 CG321 NG321 HGPAM2 0.1600 3 0.00 ! GLYN, Glycine neutral from AMINE aliphatic amines CG2R51 CG321 NG321 HGPAM2 0.5800 1 0.00 ! 7GNA (idam), yxu, RNA CG2R51 CG321 NG321 HGPAM2 0.7100 3 0.00 ! 7GNA (idam), yxu, RNA CG2R62 CG321 NG321 HGPAM2 0.3000 3 0.00 ! 5UNA, from ambz, yxu, RNA CG321 CG321 NG321 HGPAM2 0.8000 3 0.00 ! asbb, PC, 2020 , C13-C10-N9-H69 HGA2 CG321 NG321 HGPAM2 0.0100 3 0.00 ! amines CG311 CG321 NG3C51 CG3C51 3.0881 1 180.00 ! PR4, by ac_aa CG311 CG321 NG3C51 CG3C51 0.3704 2 180.00 ! PR4, by ac_aa CG311 CG321 NG3C51 CG3C51 0.3023 3 0.00 ! PR4, by ac_aa CG311 CG321 NG3C51 CG3C52 0.2261 1 180.00 ! PR4, by ac_aa CG311 CG321 NG3C51 CG3C52 1.5485 2 0.00 ! PR4, by ac_aa HGA2 CG321 NG3C51 CG3C51 0.1528 3 0.00 ! PR4, by ac_aa HGA2 CG321 NG3C51 CG3C52 0.2077 3 0.00 ! PR4, by ac_aa CG2O2 CG321 OG301 CG2R61 0.9100 1 180.00 ! oebz, yxu, RNA CG2O2 CG321 OG301 CG2R61 0.5000 2 0.00 ! oebz, yxu, RNA CG2O2 CG321 OG301 CG2R62 0.9100 1 180.00 ! OEU, from oebz, yxu, RNA CG2O2 CG321 OG301 CG2R62 0.5000 2 0.00 ! OEU, from oebz, yxu, RNA CG2O2 CG321 OG301 CG331 0.1000 1 180.00 ! moac, yxu, RNA CG2O2 CG321 OG301 CG331 0.8000 2 0.00 ! moac, yxu, RNA CG2O2 CG321 OG301 CG331 0.5900 3 0.00 ! moac, yxu, RNA CG2O3 CG321 OG301 CG2R61 1.1000 1 180.00 ! atbz, yxu, 12/2015, RNA CG2O3 CG321 OG301 CG2R61 0.2000 3 180.00 ! atbz, yxu, 12/2015, RNA CG2O3 CG321 OG301 CG2R62 1.3100 1 180.00 ! OAU, from atbz, yxu, RNA CG2O3 CG321 OG301 CG331 0.2000 3 0.00 ! moat, from CG2O3 CG311 OG301 CG331, not optimized, yxu, RNA CG321 CG321 OG301 CG2R61 0.2400 1 0.00 ! PNTM, pentamidine; from ETOB, Ethoxybenzene; kevo CG321 CG321 OG301 CG2R61 0.2900 2 0.00 ! PNTM, pentamidine; from ETOB, Ethoxybenzene; kevo CG321 CG321 OG301 CG2R61 0.0200 3 0.00 ! PNTM, pentamidine; from ETOB, Ethoxybenzene; kevo CG321 CG321 OG301 CG321 0.5700 1 0.00 ! 1,2 dimethoxyethane, 2/12/05, ATM CG321 CG321 OG301 CG321 0.2900 2 0.00 ! 1,2 dimethoxyethane CG321 CG321 OG301 CG321 0.4300 3 0.00 ! 1,2 dimethoxyethane CG321 CG321 OG301 CG331 0.5700 1 0.00 ! 1,2 dimethoxyethane (DME), 2/12/05, ATM CG321 CG321 OG301 CG331 0.2900 2 0.00 ! 1,2 dimethoxyethane (DME) CG321 CG321 OG301 CG331 0.4300 3 0.00 ! 1,2 dimethoxyethane (DME) CG321 CG321 OG301 NG2D1 0.3727 1 180.00 ! from NG2D1 OG301 CG321 CG331, GGB CG321 CG321 OG301 NG2D1 0.7250 2 0.00 ! from NG2D1 OG301 CG321 CG331, GGB CG321 CG321 OG301 NG2D1 0.0227 3 0.00 ! from NG2D1 OG301 CG321 CG331, GGB CG321 CG321 OG301 NG2P1 0.1690 1 0.00 ! GGBP, by ac_aa, from NG2P1 OG301 CG321 CG331 CG321 CG321 OG301 NG2P1 0.2700 2 0.00 ! GGBP, by ac_aa, from NG2P1 OG301 CG321 CG331 CG321 CG321 OG301 NG2P1 0.7240 3 0.00 ! GGBP, by ac_aa, from NG2P1 OG301 CG321 CG331 CG321 CG321 OG301 NG321 0.4203 1 180.00 ! from NG321 OG301 CG321 CG331, CAN CG321 CG321 OG301 NG321 0.8937 3 180.00 ! from NG321 OG301 CG321 CG331, CAN CG331 CG321 OG301 CG2R61 0.2400 1 0.00 ! ETOB, Ethoxybenzene, cacha CG331 CG321 OG301 CG2R61 0.2900 2 0.00 ! ETOB, Ethoxybenzene, cacha CG331 CG321 OG301 CG2R61 0.0200 3 0.00 ! ETOB, Ethoxybenzene, cacha CG331 CG321 OG301 CG321 0.4000 1 0.00 ! diethylether, 2/12/05, ATM CG331 CG321 OG301 CG321 0.4900 3 0.00 ! diethylether CG331 CG321 OG301 CG331 0.4000 1 0.00 ! diethylether, 2/12/05, ATM!from CCT3-CCT2-OCE-CG321 MEE viv CG331 CG321 OG301 CG331 0.4900 3 0.00 ! diethylether !from CCT3-CCT2-OCE-CG321 MEE viv CG331 CG321 OG301 NG2D1 0.3727 1 180.00 ! GGB, by ac_aa CG331 CG321 OG301 NG2D1 0.7250 2 0.00 ! GGB, by ac_aa CG331 CG321 OG301 NG2D1 0.0227 3 0.00 ! GGB, by ac_aa CG331 CG321 OG301 NG2P1 0.1690 1 0.00 ! GGBP, by ac_aa CG331 CG321 OG301 NG2P1 0.2700 2 0.00 ! GGBP, by ac_aa CG331 CG321 OG301 NG2P1 0.7240 3 0.00 ! GGBP, by ac_aa CG331 CG321 OG301 NG321 0.4203 1 180.00 ! CAN, by ac_aa CG331 CG321 OG301 NG321 0.8937 3 180.00 ! CAN, by ac_aa CG3C51 CG321 OG301 CG2R61 0.2000 1 180.00 ! 3POMP, 3-phenoxymethylpyrrolidine, kevo CG3C51 CG321 OG301 CG2R61 0.1000 2 0.00 ! 3POMP, 3-phenoxymethylpyrrolidine, kevo CG3C51 CG321 OG301 CG2R61 0.1000 3 180.00 ! 3POMP, 3-phenoxymethylpyrrolidine, kevo HGA2 CG321 OG301 CG2R61 0.0950 3 0.00 ! ETOB, Ethoxybenzene, cacha HGA2 CG321 OG301 CG2R62 0.0950 3 0.00 ! OAU, from CG2R62 OG301 CG331 HGA3 yxu, RNA HGA2 CG321 OG301 CG321 0.2840 3 0.00 ! diethylether, alex HGA2 CG321 OG301 CG331 0.2840 3 0.00 ! diethylether, alex HGA2 CG321 OG301 NG2D1 0.3228 3 0.00 ! GGB, by ac_aa HGA2 CG321 OG301 NG2P1 0.0560 3 0.00 ! GGBP, by ac_aa HGA2 CG321 OG301 NG321 0.8528 3 0.00 ! CAN, by ac_aa CG2O3 CG321 OG302 CG2O2 0.6783 1 180.00 ! ASB, by ac_aa CG2O3 CG321 OG302 CG2O2 1.7431 2 0.00 ! ASB, by ac_aa CG2O3 CG321 OG302 CG2O2 1.0925 3 0.00 ! ASB, by ac_aa CG2R61 CG321 OG302 CG2O2 0.00 3 0.00 ! ABGA, ALPHA BENZYL GLU ACID CDCA AMIDE CG311 CG321 OG302 CG2O2 0.00 3 0.00 ! LIPID phosphate, new NA, 4/98, adm jr. CG321 CG321 OG302 CG2O2 0.00 3 0.00 ! LIPID phosphate, new NA, 4/98, adm jr. CG324 CG321 OG302 CG2O2 0.00 3 0.00 ! LIPID phosphate, new NA, 4/98, adm jr. CG331 CG321 OG302 CG2O2 0.00 3 0.00 ! LIPID phosphate, new NA, 4/98, adm jr. CG331 CG321 OG302 CG2O6 0.1000 1 180.00 ! DECB & DECA, diethyl carbamate & carbonate, cacha & xxwy CG331 CG321 OG302 CG2O6 0.6000 2 0.00 ! DECB, diethyl carbamate, cacha & xxwy CG331 CG321 OG302 CG2O6 0.1000 3 180.00 ! DECB, diethyl carbamate, cacha & xxwy HGA2 CG321 OG302 CG2O2 0.00 3 0.00 ! LIPID phosphate, new NA, 4/98, adm jr. HGA2 CG321 OG302 CG2O6 0.00 3 0.00 ! DECB, diethyl carbamate, from DMCB, kevo CG2R61 CG321 OG303 PG1 0.6000 1 180.00 ! from CG321 CG321 OG303 PG1, PENALTY= 71 LLPP CG2R61 CG321 OG303 PG1 0.6500 2 0.00 ! from CG321 CG321 OG303 PG1, PENALTY= 71 LLPP CG2R61 CG321 OG303 PG1 0.0500 3 0.00 ! from CG321 CG321 OG303 PG1, PENALTY= 71 LLPP CG2R61 CG321 OG303 PG2 0.6000 1 180.00 ! from CG331 CG321 OG303 PG2, PENALTY= 71.9 IT1 LLP CG2R61 CG321 OG303 PG2 0.6500 2 0.00 ! from CG331 CG321 OG303 PG2, PENALTY= 71.9 IT1 LLP CG2R61 CG321 OG303 PG2 0.0500 3 0.00 ! from CG331 CG321 OG303 PG2, PENALTY= 71.9 IT1 LLP CG301 CG321 OG303 PG1 0.6000 1 180.00 ! from CG311 CG321 OG303 PG1, PENALTY= 1.2 4HH LYX CG301 CG321 OG303 PG1 0.6500 2 0.00 ! from CG311 CG321 OG303 PG1, PENALTY= 1.2 4HH LYX CG301 CG321 OG303 PG1 0.0500 3 0.00 ! from CG311 CG321 OG303 PG1, PENALTY= 1.2 4HH LYX CG311 CG321 OG303 PG1 0.6000 1 180.00 ! EP_2 phospho-ser/thr !Reorganization: GPC and others CG311 CG321 OG303 PG1 0.6500 2 0.00 ! EP_2 phospho-ser/thr !Reorganization: GPC and others CG311 CG321 OG303 PG1 0.0500 3 0.00 ! EP_2 phospho-ser/thr !Reorganization: GPC and others CG311 CG321 OG303 PG2 0.60 1 180.0 ! flavin CG311 CG321 OG303 PG2 0.65 2 0.0 ! flavin CG311 CG321 OG303 PG2 0.05 3 0.0 ! flavin CG321 CG321 OG303 PG1 0.6000 1 180.00 ! EP_2 phospho-ser/thr !Reorganization: BPET and others CG321 CG321 OG303 PG1 0.6500 2 0.00 ! EP_2 phospho-ser/thr !Reorganization: BPET and others CG321 CG321 OG303 PG1 0.0500 3 0.00 ! EP_2 phospho-ser/thr !Reorganization: BPET and others CG321 CG321 OG303 SG3O1 0.00 3 0.00 ! LIPID phosphate, new NA, 4/98, adm jr. CG324 CG321 OG303 PG1 0.6000 1 180.00 ! EP_2 phospho-ser/thr !Reorganization: PC and others CG324 CG321 OG303 PG1 0.6500 2 0.00 ! EP_2 phospho-ser/thr !Reorganization: PC and others CG324 CG321 OG303 PG1 0.0500 3 0.00 ! EP_2 phospho-ser/thr !Reorganization: PC and others CG331 CG321 OG303 PG0 0.6000 1 180.00 ! from CG321 CG321 OG303 PG1, PENALTY= 2.9 SDP SUN SVX CG331 CG321 OG303 PG0 0.6500 2 0.00 ! from CG321 CG321 OG303 PG1, PENALTY= 2.9 SDP SUN SVX CG331 CG321 OG303 PG0 0.0500 3 0.00 ! from CG321 CG321 OG303 PG1, PENALTY= 2.9 SDP SUN SVX CG331 CG321 OG303 PG1 0.6000 1 180.00 ! from CG321 CG321 OG303 PG1, PENALTY= 0.9 MIR SBG SEN CG331 CG321 OG303 PG1 0.6500 2 0.00 ! from CG321 CG321 OG303 PG1, PENALTY= 0.9 MIR SBG SEN CG331 CG321 OG303 PG1 0.0500 3 0.00 ! from CG321 CG321 OG303 PG1, PENALTY= 0.9 MIR SBG SEN CG331 CG321 OG303 PG2 0.6000 1 180.00 ! EP_2 phospho-ser/thr CG331 CG321 OG303 PG2 0.6500 2 0.00 ! EP_2 phospho-ser/thr CG331 CG321 OG303 PG2 0.0500 3 0.00 ! EP_2 phospho-ser/thr CG331 CG321 OG303 SG3O2 0.0000 3 0.00 ! from CG321 CG321 OG303 SG3O1, penalty= 5.9 SEB CG3C51 CG321 OG303 PG0 0.6000 1 180.00 ! mono-thio S-P bond CG3C51 CG321 OG303 PG0 0.6500 2 0.00 ! mono-thio S-P bond CG3C51 CG321 OG303 PG0 0.0500 3 0.00 ! mono-thio S-P bond CG3C51 CG321 OG303 PG1 0.6000 1 180.00 ! B5SP carbocyclic sugars reset to EP_2 phospho-ser/thr CG3C51 CG321 OG303 PG1 0.6500 2 0.00 ! B5SP carbocyclic sugars reset to EP_2 phospho-ser/thr CG3C51 CG321 OG303 PG1 0.0500 3 0.00 ! B5SP carbocyclic sugars reset to EP_2 phospho-ser/thr CG3C51 CG321 OG303 PG2 0.6000 1 180.00 ! TH5P carbocyclic sugars reset to EP_2 phospho-ser/thr CG3C51 CG321 OG303 PG2 0.6500 2 0.00 ! TH5P carbocyclic sugars reset to EP_2 phospho-ser/thr CG3C51 CG321 OG303 PG2 0.0500 3 0.00 ! TH5P carbocyclic sugars reset to EP_2 phospho-ser/thr CG3RC1 CG321 OG303 PG1 0.6000 1 180.00 ! B5NP carbocyclic sugars reset to EP_2 phospho-ser/thr CG3RC1 CG321 OG303 PG1 0.6500 2 0.00 ! B5NP carbocyclic sugars reset to EP_2 phospho-ser/thr CG3RC1 CG321 OG303 PG1 0.0500 3 0.00 ! B5NP carbocyclic sugars reset to EP_2 phospho-ser/thr HGA2 CG321 OG303 PG0 0.00 3 0.00 ! mono-thio S-P bond HGA2 CG321 OG303 PG1 0.00 3 0.00 ! NA dmp !Reorganization: PC and others HGA2 CG321 OG303 PG2 0.00 3 0.00 ! NA dmp !Reorganization: TH5P and others HGA2 CG321 OG303 SG3O1 0.00 3 0.00 ! LIPID phosphate, new NA, 4/98, adm jr. HGA2 CG321 OG303 SG3O2 0.0000 3 0.00 ! from HGA2 CG321 OG303 SG3O1, PENALTY= 5 SEB CG2D1 CG321 OG311 HGP1 1.3000 1 0.00 ! RETINOL PROL CG2D1 CG321 OG311 HGP1 0.7000 2 0.00 ! RETINOL PROL CG2D1 CG321 OG311 HGP1 0.1400 3 0.00 ! RETINOL PROL; Kenno: empirically corrected for HGA2 CG321 OG311 HGP1 from Team sugar ==> re-evaluate. CG2DC1 CG321 OG311 HGP1 1.3000 1 0.00 ! RETINOL PROL CG2DC1 CG321 OG311 HGP1 0.7000 2 0.00 ! RETINOL PROL CG2DC1 CG321 OG311 HGP1 0.1400 3 0.00 ! RETINOL PROL; Kenno: empirically corrected for HGA2 CG321 OG311 HGP1 from Team sugar ==> re-evaluate. CG2DC2 CG321 OG311 HGP1 1.3000 1 0.00 ! RETINOL PROL CG2DC2 CG321 OG311 HGP1 0.7000 2 0.00 ! RETINOL PROL CG2DC2 CG321 OG311 HGP1 0.1400 3 0.00 ! RETINOL PROL; Kenno: empirically corrected for HGA2 CG321 OG311 HGP1 from Team sugar ==> re-evaluate. CG2R61 CG321 OG311 HGP1 2.1000 1 0.00 ! 3ALP, nicotinaldehyde (PYRIDINE pyr-CH2OH), yin CG2R61 CG321 OG311 HGP1 1.4000 2 0.00 ! 3ALP, nicotinaldehyde (PYRIDINE pyr-CH2OH), yin CG2R61 CG321 OG311 HGP1 0.7400 3 0.00 ! 3ALP, nicotinaldehyde (PYRIDINE pyr-CH2OH), yin; Kenno: empirically corrected for HGA2 CG321 OG311 HGP1 from Team sugar ==> re-evaluate. CG2R62 CG321 OG311 HGP1 2.1000 1 0.00 ! HMC, from CG2R61 CG321 OG311 HGP1, yxu, RNA CG2R62 CG321 OG311 HGP1 1.4000 2 0.00 ! HMC, from CG2R61 CG321 OG311 HGP1, yxu, RNA CG2R62 CG321 OG311 HGP1 1.1000 3 0.00 ! HMC, from CG2R61 CG321 OG311 HGP1, yxu, RNA CG302 CG321 OG311 HGP1 0.4000 1 0.00 ! TFE, Trifluoroethanol CG302 CG321 OG311 HGP1 0.9000 2 0.00 ! TFE, Trifluoroethanol CG302 CG321 OG311 HGP1 0.3400 3 0.00 ! TFE, Trifluoroethanol; Kenno: empirically corrected for HGA2 CG321 OG311 HGP1 from Team sugar ==> re-evaluate. CG302 CG321 OG311 HGP1 0.1200 4 0.00 ! TFE, Trifluoroethanol CG311 CG321 OG311 HGP1 1.1300 1 0.00 ! og ethanol CG311 CG321 OG311 HGP1 0.1400 2 0.00 ! og ethanol CG311 CG321 OG311 HGP1 0.2400 3 0.00 ! og ethanol CG314 CG321 OG311 HGP1 1.1300 1 0.00 ! og ethanol CG314 CG321 OG311 HGP1 0.1400 2 0.00 ! og ethanol CG314 CG321 OG311 HGP1 0.2400 3 0.00 ! og ethanol CG321 CG321 OG311 HGP1 1.1300 1 0.00 ! og ethanol CG321 CG321 OG311 HGP1 0.1400 2 0.00 ! og ethanol CG321 CG321 OG311 HGP1 0.2400 3 0.00 ! og ethanol CG324 CG321 OG311 HGP1 1.1300 1 0.00 ! ETAM, ethanolamine (transferred from og ethanol) CG324 CG321 OG311 HGP1 0.1400 2 0.00 ! ETAM, ethanolamine (transferred from og ethanol) CG324 CG321 OG311 HGP1 0.2400 3 0.00 ! ETAM, ethanolamine (transferred from og ethanol) CG331 CG321 OG311 HGP1 1.1300 1 0.00 ! og ethanol CG331 CG321 OG311 HGP1 0.1400 2 0.00 ! og ethanol CG331 CG321 OG311 HGP1 0.2400 3 0.00 ! og ethanol CG3C51 CG321 OG311 HGP1 1.1300 1 0.00 ! og ethanol CG3C51 CG321 OG311 HGP1 0.1400 2 0.00 ! og ethanol CG3C51 CG321 OG311 HGP1 0.2400 3 0.00 ! og ethanol SG311 CG321 OG311 HGP1 0.7718 1 0.00 ! M0H, by ac_aa SG311 CG321 OG311 HGP1 1.0206 2 0.00 ! ME0, by ac_aa SG311 CG321 OG311 HGP1 0.6151 3 0.00 ! ME0, by ac_aa HGA2 CG321 OG311 HGP1 0.1800 3 0.00 ! og methanol CG321 CG321 OG3C61 CG311 0.5300 1 180.00 ! pepr, from CG321 CG321 OG3C61 CG321, not optimized, yxu, RNA CG321 CG321 OG3C61 CG311 0.6800 2 0.00 ! pepr, from CG321 CG321 OG3C61 CG321, not optimized, yxu, RNA CG321 CG321 OG3C61 CG311 0.2100 3 180.00 ! pepr, from CG321 CG321 OG3C61 CG321, not optimized, yxu, RNA CG321 CG321 OG3C61 CG311 0.1500 4 0.00 ! pepr, from CG321 CG321 OG3C61 CG321, not optimized, yxu, RNA CG321 CG321 OG3C61 CG321 0.5300 1 180.00 ! DIOX, dioxane CG321 CG321 OG3C61 CG321 0.6800 2 0.00 ! DIOX, dioxane CG321 CG321 OG3C61 CG321 0.2100 3 180.00 ! DIOX, dioxane CG321 CG321 OG3C61 CG321 0.1500 4 0.00 ! DIOX, dioxane CG324 CG321 OG3C61 CG321 0.5000 3 0.00 ! MORP, morpholine OG3C61 CG321 OG3C61 CG321 1.00 3 0.00 ! DIXB, 13dioxane HGA2 CG321 OG3C61 CG311 0.1950 3 0.00 ! pepr, from HGA2 CG321 OG3C61 CG321, not optimized, yxu, RNA HGA2 CG321 OG3C61 CG321 0.1950 3 0.00 ! DIOX, dioxane CG2DC1 CG321 OG3R60 CG2D2O 0.7000 3 0.00 ! PY02, 2h-pyran CG2DC2 CG321 OG3R60 CG2D1O 0.7000 3 0.00 ! PY02, 2h-pyran HGA2 CG321 OG3R60 CG2D1O 0.9000 3 0.00 ! PY02, 2h-pyran HGA2 CG321 OG3R60 CG2D2O 0.9000 3 0.00 ! PY02, 2h-pyran CG2R61 CG321 PG1 OG2P1 0.0500 3 0.00 ! BDFP, Benzylphosphonate \ re-optimize? CG2R61 CG321 PG1 OG311 1.6500 1 180.00 ! BDFP, BDFD, Benzylphosphonate CG2R61 CG321 PG1 OG311 0.5000 2 0.00 ! BDFP, BDFD, Benzylphosphonate SG311 CG321 PG1 OG2P1 0.2429 2 180.00 ! CYQP, by ac_aa SG311 CG321 PG1 OG311 1.1939 1 180.00 ! CYQP, by ac_aa SG311 CG321 PG1 OG311 0.2472 2 180.00 ! CYQP, by ac_aa SG311 CG321 PG1 OG311 0.5091 3 180.00 ! CYQP, by ac_aa HGA2 CG321 PG1 OG2P1 0.1000 3 0.00 ! BDFP, Benzylphosphonate \ re-optimize? HGA2 CG321 PG1 OG311 0.1000 3 0.00 ! BDFP, BDFD, Benzylphosphonate CG2R61 CG321 PG2 OG2P1 0.0500 3 0.00 ! BDFD, Benzylphosphonate / re-optimize? SG311 CG321 PG2 OG2P1 0.0402 3 180.00 ! CYQ, by ac_aa HGA2 CG321 PG2 OG2P1 0.1000 3 0.00 ! BDFD, Benzylphosphonate / re-optimize? CG331 CG321 SG2P1 PG2 0.3360 1 180.00 ! CSPP, by ac_aa CG331 CG321 SG2P1 PG2 0.5235 2 0.00 ! CSPP, by ac_aa CG331 CG321 SG2P1 PG2 0.1540 3 180.00 ! CSPP, by ac_aa HGA2 CG321 SG2P1 PG2 0.0732 1 0.00 ! CSPP, by ac_aa HGA2 CG321 SG2P1 PG2 0.1588 3 0.00 ! CSPP, by ac_aa CG2R51 CG321 SG301 SG301 0.5911 1 180.00 ! R1A, by ac_aa1 CG2R51 CG321 SG301 SG301 0.1754 2 0.00 ! R1A, by ac_aa1 CG2R51 CG321 SG301 SG301 0.9306 3 0.00 ! R1A, by ac_aa1 CG321 CG321 SG301 SG301 0.3100 3 0.00 ! from CG331 CG321 SG301 SG301, penalty= 0.9 CME PR3 CG331 CG321 SG301 OG301 0.9877 1 180.00 ! 2CO, by ac_aa CG331 CG321 SG301 OG301 0.0667 2 0.00 ! 2CO, by ac_aa CG331 CG321 SG301 OG301 0.2479 3 0.00 ! 2CO, by ac_aa CG331 CG321 SG301 OG311 0.7284 1 180.00 ! CSO, by ac_aa CG331 CG321 SG301 OG311 0.3280 3 0.00 ! CSO, by ac_aa CG331 CG321 SG301 OG312 1.4483 1 180.00 ! CSX, by ac_aa CG331 CG321 SG301 OG312 0.6116 2 0.00 ! CSX, by ac_aa CG331 CG321 SG301 OG312 1.2345 3 0.00 ! CSX, by ac_aa CG331 CG321 SG301 SG301 0.3100 3 0.00 ! PROT S-S for cys-cys, dummy parameter for now ... DTN 9/04/90 CG331 CG321 SG301 SG311 0.3100 3 0.00 ! from CG331 CG321 SG301 SG301, penalty= 2 CSS CG331 CG321 SG301 SG3O1 0.8081 1 180.00 ! CSU, by ac_aa CG331 CG321 SG301 SG3O1 0.4970 2 0.00 ! CSU, by ac_aa HGA2 CG321 SG301 OG301 0.3299 3 0.00 ! 2CO, by ac_aa HGA2 CG321 SG301 OG311 0.4128 3 0.00 ! CSO, by ac_aa HGA2 CG321 SG301 OG312 0.0876 1 0.00 ! CSX, by ac_aa HGA2 CG321 SG301 OG312 0.3196 3 0.00 ! CSX, by ac_aa HGA2 CG321 SG301 SG301 0.1580 3 0.00 ! PROT expt. dimethyldisulfide, 3/26/92 (FL) HGA2 CG321 SG301 SG311 0.1580 3 0.00 ! from HGA2 CG321 SG301 SG301, penalty= 2 CSS HGA2 CG321 SG301 SG3O1 0.2002 3 0.00 ! CSU, by ac_aa CG2D1 CG321 SG311 CG2R64 1.3000 1 180.00 ! GAU, yxu, RNA CG2D1 CG321 SG311 CG2R64 1.00 2 0.00 ! GAU, yxu, RNA CG2D1 CG321 SG311 CG2R64 0.2000 3 0.00 ! GAU, yxu, RNA CG2O1 CG321 SG311 CG321 1.2031 2 0.00 ! CYF, by ac_aa CG2O1 CG321 SG311 CG321 0.8040 3 0.00 ! CYF, by ac_aa CG2O1 CG321 SG311 CG331 0.5600 1 180.00 ! YCM, by ac_aa CG2O1 CG321 SG311 CG331 0.5488 2 0.00 ! YCM, by ac_aa CG2O1 CG321 SG311 CG331 0.7461 3 0.00 ! YCM, by ac_aa CG2O3 CG321 SG311 CG321 4.1025 1 180.00 ! from CG2O3 CG321 SG311 CG331, CCS CG2O3 CG321 SG311 CG321 1.1771 2 180.00 ! from CG2O3 CG321 SG311 CG331, CCS CG2O3 CG321 SG311 CG321 1.0356 3 0.00 ! from CG2O3 CG321 SG311 CG331, CCS CG2O3 CG321 SG311 CG331 4.1025 1 180.00 ! CCS, by ac_aa CG2O3 CG321 SG311 CG331 1.1771 2 180.00 ! CCS, by ac_aa CG2O3 CG321 SG311 CG331 1.0356 3 0.00 ! CCS, by ac_aa CG2O5 CG321 SG311 CG321 0.1585 1 180.00 ! CYD, by ac_aa CG2O5 CG321 SG311 CG321 0.7282 3 0.00 ! CYD, by ac_aa CG2O5 CG321 SG311 CG331 0.6525 1 180.00 ! CSA, by ac_aa CG2O5 CG321 SG311 CG331 0.6881 3 0.00 ! CSA, by ac_aa CG2R61 CG321 SG311 CG321 1.0918 1 180.00 ! from CG2R61 CG321 SG311 CG331, BCS CG2R61 CG321 SG311 CG321 0.7549 3 0.00 ! from CG2R61 CG321 SG311 CG331, BCS CG2R61 CG321 SG311 CG331 1.0918 1 180.00 ! BCS, by ac_aa CG2R61 CG321 SG311 CG331 0.7549 3 0.00 ! BCS, by ac_aa CG311 CG321 SG311 HGP3 0.2400 1 0.00 ! PROT methanethiol pure solvent, adm jr., 6/22/92 CG311 CG321 SG311 HGP3 0.1500 2 0.00 ! PROT methanethiol pure solvent, adm jr., 6/22/92 CG311 CG321 SG311 HGP3 0.2700 3 0.00 ! PROT methanethiol pure solvent, adm jr., 6/22/92 CG314 CG321 SG311 HGP3 0.2400 1 0.00 ! PROT methanethiol pure solvent, adm jr., 6/22/92 CG314 CG321 SG311 HGP3 0.1500 2 0.00 ! PROT methanethiol pure solvent, adm jr., 6/22/92 CG314 CG321 SG311 HGP3 0.2700 3 0.00 ! PROT methanethiol pure solvent, adm jr., 6/22/92 CG321 CG321 SG311 CG1N1 0.5252 1 180.00 ! from CG1N1 SG311 CG321 CG331, 4CY CG321 CG321 SG311 CG1N1 0.0099 3 180.00 ! from CG1N1 SG311 CG321 CG331, 4CY CG321 CG321 SG311 CG2N2 0.2400 1 180.00 ! DH3T , from CG321 CG321 SG311 CG321, penalty= 69 no opt. CG321 CG321 SG311 CG2N2 0.3700 3 0.00 ! DH3T , from CG321 CG321 SG311 CG321, penalty= 69 no opt. CG321 CG321 SG311 CG2O2 0.5400 1 180.00 ! asbb, PC, 2020 , C10-C13-S15-C16 CG321 CG321 SG311 CG2O2 0.0500 3 0.00 ! asbb, PC, 2020 , C10-C13-S15-C16 CG321 CG321 SG311 CG311 0.2400 1 180.00 ! from CG321 CG321 SG311 CG321, PENALTY= 0.6 LYX CG321 CG321 SG311 CG311 0.3700 3 0.00 ! from CG321 CG321 SG311 CG321, PENALTY= 0.6 LYX CG321 CG321 SG311 CG312 0.7779 1 180.00 ! from CG312 SG311 CG321 CG331, 2FM CG321 CG321 SG311 CG312 0.3060 3 0.00 ! from CG312 SG311 CG321 CG331, 2FM CG321 CG321 SG311 CG321 0.2400 1 180.00 ! PROT expt. MeEtS, 3/26/92 (FL) CG321 CG321 SG311 CG321 0.3700 3 0.00 ! PROT expt. MeEtS, 3/26/92 (FL) CG321 CG321 SG311 CG331 0.2400 1 180.00 ! PROT expt. MeEtS, 3/26/92 (FL) CG321 CG321 SG311 CG331 0.3700 3 0.00 ! PROT expt. MeEtS, 3/26/92 (FL) CG321 CG321 SG311 HGP3 0.2400 1 0.00 ! PRSH, n-thiopropanol, kevo for gsk/ibm CG321 CG321 SG311 HGP3 0.1500 2 0.00 ! PRSH, n-thiopropanol, kevo for gsk/ibm CG321 CG321 SG311 HGP3 0.2700 3 0.00 ! PRSH, n-thiopropanol, kevo for gsk/ibm CG324 CG321 SG311 CG321 0.1950 3 0.00 ! TMOR, thiomorpholine CG331 CG321 SG311 CG1N1 0.5252 1 180.00 ! XCN, by ac_aa CG331 CG321 SG311 CG1N1 0.0099 3 180.00 ! XCN, by ac_aa CG331 CG321 SG311 CG2O2 0.2074 1 180.00 ! CYG, by ac_aa CG331 CG321 SG311 CG2O2 0.5089 2 0.00 ! JJJ, by ac_aa CG331 CG321 SG311 CG2O6 0.1183 1 180.00 ! QCS, by ac_aa CG331 CG321 SG311 CG2O6 0.7694 2 0.00 ! QCS, by ac_aa CG331 CG321 SG311 CG2O6 0.9265 3 180.00 ! QCS, by ac_aa CG331 CG321 SG311 CG301 0.2400 1 180.00 ! from CG321 CG321 SG311 CG321, penalty= 2.7 QPA CG331 CG321 SG311 CG301 0.3700 3 0.00 ! from CG321 CG321 SG311 CG321, penalty= 2.7 QPA CG331 CG321 SG311 CG311 0.2400 1 180.00 ! from CG331 CG321 SG311 CG331, penalty= 1.5 CGV CML CG331 CG321 SG311 CG311 0.3700 3 0.00 ! from CG331 CG321 SG311 CG331, penalty= 1.5 CGV CML CG331 CG321 SG311 CG312 0.7779 1 180.00 ! 2FM, by ac_aa CG331 CG321 SG311 CG312 0.3060 3 0.00 ! 2FM, by ac_aa CG331 CG321 SG311 CG321 0.2400 1 180.00 ! from CG331 CG321 SG311 CG331, penalty= 0.9 CYD CYF CYQ CG331 CG321 SG311 CG321 0.3700 3 0.00 ! from CG331 CG321 SG311 CG331, penalty= 0.9 CYD CYF CYQ CG331 CG321 SG311 CG331 0.2400 1 180.00 ! PROT expt. MeEtS, 3/26/92 (FL) CG331 CG321 SG311 CG331 0.3700 3 0.00 ! PROT DTN 8/24/90 CG331 CG321 SG311 CG3C51 0.1840 1 180.00 ! 6V1, by ac_aa CG331 CG321 SG311 CG3C51 0.2530 2 0.00 ! 143, by ac_aa CG331 CG321 SG311 CG3C51 0.1500 3 0.00 ! 6V1, by ac_aa CG331 CG321 SG311 NG2D1 0.0502 1 180.00 ! SNC, by ac_aa CG331 CG321 SG311 NG2D1 0.6801 2 0.00 ! SNC, by ac_aa CG331 CG321 SG311 HGP3 0.2400 1 0.00 ! PROT ethanethiol C-C-S-H surface, adm jr., 4/18/93 CG331 CG321 SG311 HGP3 0.1500 2 0.00 ! PROT ethanethiol C-C-S-H surface, adm jr., 4/18/93 CG331 CG321 SG311 HGP3 0.2700 3 0.00 ! PROT ethanethiol C-C-S-H surface, adm jr., 4/18/93 CG3C51 CG321 SG311 CG321 0.2400 1 180.00 ! PROT MeEtS reset by kevo CG3C51 CG321 SG311 CG321 0.3700 3 0.00 ! PROT MeEtS reset by kevo OG311 CG321 SG311 CG321 0.0524 1 0.00 ! M0H, by ac_aa OG311 CG321 SG311 CG321 1.3215 2 0.00 ! M0H, by ac_aa OG311 CG321 SG311 CG321 0.6180 3 0.00 ! M0H, by ac_aa PG1 CG321 SG311 CG321 4.9669 1 180.00 ! CYQP, by ac_aa PG1 CG321 SG311 CG321 1.0372 3 0.00 ! CYQP, by ac_aa PG2 CG321 SG311 CG321 6.2756 1 180.00 ! CYQ, by ac_aa PG2 CG321 SG311 CG321 1.0408 2 180.00 ! CYQ, by ac_aa PG2 CG321 SG311 CG321 0.2198 3 0.00 ! CYQ, by ac_aa PG2 CG321 SG311 CG321 0.3110 4 180.00 ! CYQ, by ac_aa SG311 CG321 SG311 CG321 1.3000 3 0.00 ! TRIT, trithiane HGA2 CG321 SG311 CG1N1 0.3643 3 0.00 ! XCN, by ac_aa HGA2 CG321 SG311 CG2N2 0.3600 3 0.00 ! DH3T , from HGA3 CG331 SG311 CG2O6, penalty= 19.5 no opt. HGA2 CG321 SG311 CG2O2 0.0518 3 180.00 ! CYG, by ac_aa HGA2 CG321 SG311 CG2O6 0.3600 3 0.00 ! from HGA3 CG331 SG311 CG2O6, PENALTY= 6 QCS HGA2 CG321 SG311 CG2R64 0.2000 3 0.00 ! GAU, yxu, RNA HGA2 CG321 SG311 CG301 0.2800 3 0.00 ! from HGA2 CG321 SG311 CG321, PENALTY= 1.8 QPA HGA2 CG321 SG311 CG311 0.2800 3 0.00 ! from HGA2 CG321 SG311 CG321, penalty= 0.6 CGV CML HTI HGA2 CG321 SG311 CG312 0.0028 3 0.00 ! 2FM, by ac_aa HGA2 CG321 SG311 CG314 0.1212 3 0.00 ! from CG314 SG311 CG331 HGA3, AGT HGA2 CG321 SG311 CG321 0.2800 3 0.00 ! PROT DTN 8/24/90 HGA2 CG321 SG311 CG331 0.2800 3 0.00 ! PROT DTN 8/24/90 HGA2 CG321 SG311 CG3C51 0.2800 3 0.00 ! from HGA2 CG321 SG311 CG321, PENALTY= 10 143 5CS 6V1 HGA2 CG321 SG311 NG2D1 0.2874 3 180.00 ! SNC, by ac_aa HGA2 CG321 SG311 HGP3 0.2000 3 0.00 ! PROT methanethiol pure solvent, adm jr., 6/22/92 CG321 CG321 SG3O1 OG2P1 0.2300 3 0.00 ! PSNA, propyl sulfonate, xhe CG324 CG321 SG3O1 OG2P1 0.2200 3 0.00 ! 5TU, yxu, RNA CG331 CG321 SG3O1 OG2P1 0.2600 3 0.00 ! ESNA, ethyl sulfonate, xhe HGA2 CG321 SG3O1 OG2P1 0.1900 3 0.00 ! ESNA, ethyl sulfonate, xhe CG2R61 CG321 SG3O2 OG2P1 0.1486 3 0.00 ! SEB, by ac_aa CG2R61 CG321 SG3O2 OG303 0.4107 1 0.00 ! SEB, by ac_aa CG2R61 CG321 SG3O2 OG303 0.4376 2 0.00 ! SEB, by ac_aa CG2R61 CG321 SG3O2 OG303 0.0932 3 0.00 ! SEB, by ac_aa CG321 CG321 SG3O2 CG331 0.9000 1 0.00 ! from CG331 CG321 SG3O2 CG331, PENALTY= 0.9 OMT CG321 CG321 SG3O2 CG331 0.3500 2 0.00 ! from CG331 CG321 SG3O2 CG331, PENALTY= 0.9 OMT CG321 CG321 SG3O2 CG331 0.1250 3 0.00 ! from CG331 CG321 SG3O2 CG331, PENALTY= 0.9 OMT CG321 CG321 SG3O2 OG2P1 0.1800 3 0.00 ! from CG331 CG321 SG3O2 OG2P1, PENALTY= 0.9 OMT CG331 CG321 SG3O2 CG331 0.9000 1 0.00 ! MESN, methyl ethyl sulfone, xhe & kevo CG331 CG321 SG3O2 CG331 0.3500 2 0.00 ! MESN, methyl ethyl sulfone, xhe & kevo CG331 CG321 SG3O2 CG331 0.1250 3 0.00 ! MESN, methyl ethyl sulfone, xhe & kevo CG331 CG321 SG3O2 NG311 0.1000 1 0.00 ! EESM, N-ethylethanesulfonamide, xxwy CG331 CG321 SG3O2 NG311 0.4000 2 0.00 ! EESM, N-ethylethanesulfonamide, xxwy CG331 CG321 SG3O2 NG311 0.3600 3 0.00 ! EESM, N-ethylethanesulfonamide, xxwy CG331 CG321 SG3O2 OG2P1 0.1800 3 0.00 ! EESM, N-ethylethanesulfonamide; MESN, methyl ethyl sulfone; xxwy & xhe HGA2 CG321 SG3O2 CG331 0.1250 3 0.00 ! MESN, methyl ethyl sulfone, xhe HGA2 CG321 SG3O2 NG311 0.1600 3 0.00 ! EESM, N-ethylethanesulfonamide, xxwy HGA2 CG321 SG3O2 OG2P1 0.1600 3 0.00 ! EESM, N-ethylethanesulfonamide; MESN, methyl ethyl sulfone; xxwy & xhe HGA2 CG321 SG3O2 OG303 0.0000 3 0.00 ! from HGA3 CG331 SG3O2 OG303, PENALTY= 6 SEB CG301 CG321 SG3O3 CG331 0.1800 1 180.00 ! from CG331 CG321 SG3O3 CG331, PENALTY= 2.7 M2S CG301 CG321 SG3O3 CG331 0.5700 3 0.00 ! from CG331 CG321 SG3O3 CG331, PENALTY= 2.7 M2S CG301 CG321 SG3O3 OG2P1 1.6000 1 180.00 ! from CG331 CG321 SG3O3 OG2P1, PENALTY= 2.7 M2S CG301 CG321 SG3O3 OG2P1 0.2400 2 180.00 ! from CG331 CG321 SG3O3 OG2P1, PENALTY= 2.7 M2S CG301 CG321 SG3O3 OG2P1 0.0300 3 180.00 ! from CG331 CG321 SG3O3 OG2P1, PENALTY= 2.7 M2S CG321 CG321 SG3O3 CG331 0.1800 1 180.00 ! from CG331 CG321 SG3O3 CG331, PENALTY= 0.9 MHO SME CG321 CG321 SG3O3 CG331 0.5700 3 0.00 ! from CG331 CG321 SG3O3 CG331, PENALTY= 0.9 MHO SME CG321 CG321 SG3O3 OG2P1 1.6000 1 180.00 ! from CG331 CG321 SG3O3 OG2P1, PENALTY= 0.9 MHO SME CG321 CG321 SG3O3 OG2P1 0.2400 2 180.00 ! from CG331 CG321 SG3O3 OG2P1, PENALTY= 0.9 MHO SME CG321 CG321 SG3O3 OG2P1 0.0300 3 180.00 ! from CG331 CG321 SG3O3 OG2P1, PENALTY= 0.9 MHO SME CG331 CG321 SG3O3 CG331 0.1800 1 180.0 ! MESO, methylethylsulfoxide, kevo CG331 CG321 SG3O3 CG331 0.5700 3 0.0 ! MESO, methylethylsulfoxide, kevo CG331 CG321 SG3O3 OG2P1 1.6000 1 180.0 ! MESO, methylethylsulfoxide, kevo CG331 CG321 SG3O3 OG2P1 0.2400 2 180.0 ! MESO, methylethylsulfoxide, kevo CG331 CG321 SG3O3 OG2P1 0.0300 3 180.0 ! MESO, methylethylsulfoxide, kevo HGA2 CG321 SG3O3 CG331 0.2000 3 0.00 ! MESO, methylethylsulfoxide; from DMSO, dimethylsulfoxide; mnoon HGA2 CG321 SG3O3 OG2P1 0.2000 3 0.00 ! MESO, methylethylsulfoxide; from DMSO, dimethylsulfoxide; mnoon CG331 CG321 BG201 OG2D2 0.3928 2 0.00 ! BONE,BNNE Boronic acid, sr CG331 CG321 BG201 OG2D2 0.3277 4 0.00 ! BONE,BNNE Boronic acid, sr CG331 CG321 BG201 OG2D2 0.3002 6 0.00 ! BONE,BNNE Boronic acid, sr CG331 CG321 BG201 OG311 0.3706 2 180.00 ! BORE,BONE Boronic acid, sr CG331 CG321 BG201 OG311 0.0132 4 180.00 ! BORE,BONE Boronic acid, sr CG331 CG321 BG201 OG311 0.0213 6 180.00 ! BORE,BONE Boronic acid, sr HGA2 CG321 BG201 OG2D2 0.00 3 0.00 ! BONE Boronic acid, sr HGA2 CG321 BG201 OG311 0.00 3 180.00 ! BORE,BONE Boronic acid, sr CG331 CG322 CG331 HGA3 0.1837 3 0.00 ! FVAL, by ac_aa FGA1 CG322 CG331 HGA3 0.1850 3 0.00 ! FLUROALK fluoro_alkanes HGA6 CG322 CG331 HGA3 0.1850 3 0.00 ! FLUROALK fluoro_alkanes SG302 CG323 CG331 HGA3 0.1500 3 0.00 ! PROT ethylthiolate, adm jr., 6/1/92 HGA2 CG323 CG331 HGA3 0.1600 3 0.00 ! PROT ethylthiolate, adm jr., 6/1/92 NG2P1 CG324 CG331 HGA3 0.1950 3 0.00 ! from HGA2 CG321 CG324 NG2P1, PENALTY= 6 KPI NG3P0 CG324 CG331 HGA3 0.1600 3 0.00 ! PROT rotation barrier in Ethane (SF) NG3P2 CG324 CG331 HGA3 0.2000 3 0.00 ! from NG3P3 CG324 CG331 HGA3, penalty= 0.9 5CT IAM NG3P3 CG324 CG331 HGA3 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 HGA2 CG324 CG331 HGA3 0.1600 3 0.00 ! PROT rotation barrier in Ethane (SF) HGP5 CG324 CG331 HGA3 0.1600 3 0.00 ! PROT rotation barrier in Ethane (SF) NG3P3 CG324 CG3C31 CG3C31 0.1950 3 0.00 ! AMCP, aminomethyl cyclopropane; from PROT alkane update, adm jr., 3/2/92; jhs NG3P3 CG324 CG3C31 HGA1 0.2000 3 0.00 ! AMCP, aminomethyl cyclopropane; from PROT alkane update, adm jr., 3/2/92; jhs HGA2 CG324 CG3C31 CG3C31 0.1950 3 0.00 ! AMCP, aminomethyl cyclopropane; from FLAVOP PIP1,2,3; jhs HGA2 CG324 CG3C31 HGA1 0.1950 3 0.00 ! AMCP, aminomethyl cyclopropane; from FLAVOP PIP1,2,3; jhs CG321 CG324 NG2O1 OG2N1 0.0840 2 180.00 ! NIPR, nitropropane, kevo & abar CG321 CG324 NG2O1 OG2N1 0.0330 4 0.00 ! NIPR, nitropropane, kevo & abar CG321 CG324 NG2O1 OG2N1 0.0242 6 0.00 ! NIPR, nitropropane, kevo & abar ! we'll tolerate the slight dihedral strain for the sake of transferability - Kenno HGA2 CG324 NG2O1 OG2N1 0.0150 6 180.00 ! NIPR, nitropropane, abar CG311 CG324 NG2P1 CG2N1 0.0000 6 180.00 ! from CG321 CG324 NG2P1 CG2N1, PENALTY= 0.6 ARO CG311 CG324 NG2P1 HGP2 0.0000 6 180.00 ! from CG321 CG324 NG2P1 HGP2, PENALTY= 0.6 ARO CG321 CG324 NG2P1 CG2N1 0.00 6 180.00 ! PROT methylguanidinium, adm jr., 3/26/92 CG321 CG324 NG2P1 CG2R64 0.1000 3 0.00 ! K2C, yxu, RNA CG321 CG324 NG2P1 HGP2 0.00 6 180.00 ! PROT methylguanidinium, adm jr., 3/26/92 CG331 CG324 NG2P1 HGP2 0.0000 6 180.00 ! from CG321 CG324 NG2P1 HGP2, PENALTY= 0.9 KPI HGA2 CG324 NG2P1 CG2DC1 0.1500 3 180.00 ! from HGA3 CG334 NG2P1 CG2DC1, PENALTY= 6 KPI HGA2 CG324 NG2P1 CG2DC2 0.1500 3 180.00 ! from HGA3 CG334 NG2P1 CG2DC1, PENALTY= 6 KPI HGA2 CG324 NG2P1 CG2N1 0.00 6 180.00 ! PROT methylguanidinium, adm jr., 3/26/92 HGA2 CG324 NG2P1 CG2R64 0.00 3 0.00 ! K2C, yxu, RNA HGA2 CG324 NG2P1 HGP2 0.00 6 180.00 ! PROT methylguanidinium, adm jr., 3/26/92 CG321 CG324 NG3P0 CG334 0.2600 3 0.00 ! LIPID tetramethylammonium CG331 CG324 NG3P0 CG324 0.2600 3 0.00 ! LIPID tetramethylammonium CG331 CG324 NG3P0 CG334 0.2600 3 0.00 ! LIPID tetramethylammonium HGP5 CG324 NG3P0 CG324 0.2600 3 0.00 ! LIPID tetramethylammonium HGP5 CG324 NG3P0 CG334 0.2600 3 0.00 ! LIPID tetramethylammonium CG2R61 CG324 NG3P1 CG324 1.7000 1 180.00 ! BPIP, N-Benzyl PIP, cacha CG2R61 CG324 NG3P1 CG324 0.8000 2 180.00 ! BPIP, N-Benzyl PIP, cacha CG2R61 CG324 NG3P1 CG324 0.5800 3 0.00 ! BPIP, N-Benzyl PIP, cacha CG2R61 CG324 NG3P1 HGP2 0.0400 3 0.00 ! BPIP, N-Benzyl PIP, cacha CG311 CG324 NG3P1 CG324 0.1000 3 0.00 ! FLAVOP PIP1,2,3; PEI polymers, kevo CG311 CG324 NG3P1 CG334 0.1000 3 0.00 ! FLAVOP PIP1,2,3; PEI polymers, kevo CG311 CG324 NG3P1 HGP2 0.1000 3 0.00 ! FLAVOP PIP1,2,3 CG321 CG324 NG3P1 CG324 0.1000 3 0.00 ! FLAVOP PIP1,2,3; PEI polymers, kevo CG321 CG324 NG3P1 CG334 0.1000 3 0.00 ! FLAVOP PIP1,2,3; PEI polymers, kevo CG321 CG324 NG3P1 HGP2 0.1000 3 0.00 ! FLAVOP PIP1,2,3 HGA2 CG324 NG3P1 CG324 0.1000 3 0.00 ! FLAVOP PIP1,2,3; PEI polymers, kevo HGA2 CG324 NG3P1 CG334 0.1000 3 0.00 ! FLAVOP PIP1,2,3; PEI polymers, kevo HGA2 CG324 NG3P1 HGP2 0.1000 3 0.00 ! FLAVOP PIP1,2,3 CG2D1 CG324 NG3P2 CG324 0.7000 1 180.00 ! IAU, from nmba, yxu, RNA CG2D1 CG324 NG3P2 CG324 0.8000 3 0.00 ! IAU, from nmba, yxu, RNA CG2D1 CG324 NG3P2 CG334 0.7000 1 180.00 ! nmba, yxu, RNA CG2D1 CG324 NG3P2 CG334 0.8000 3 0.00 ! nmba, yxu, RNA CG2D1 CG324 NG3P2 HGP2 0.0500 3 0.00 ! IAU, yxu, RNA CG2O3 CG324 NG3P2 CG324 1.00 1 180.00 ! 5DU, from nmgi, yxu, RNA CG2O3 CG324 NG3P2 CG324 0.7000 2 0.00 ! 5DU, from nmgi, yxu, RNA CG2O3 CG324 NG3P2 CG334 1.00 1 180.00 ! nmgi, yxu, RNA CG2O3 CG324 NG3P2 CG334 0.7000 2 0.00 ! nmgi, yxu, RNA CG2O3 CG324 NG3P2 HGP2 0.0400 3 180.00 ! 5DU, yxu, RNA CG2R51 CG324 NG3P2 CG3C53 1.8000 1 180.00 ! QUG, yxu, RNA CG2R51 CG324 NG3P2 CG3C53 0.5000 2 180.00 ! QUG, yxu, RNA CG2R51 CG324 NG3P2 CG3C53 0.1000 3 0.00 ! QUG, yxu, RNA CG2R51 CG324 NG3P2 HGP2 0.1000 3 0.00 ! QUG, yxu, RNA CG2R61 CG324 NG3P2 CG314 1.7000 1 180.00 ! from CG2R61 CG324 NG3P1 CG324, PENALTY= 10.6 IAM CG2R61 CG324 NG3P2 CG314 0.8000 2 180.00 ! from CG2R61 CG324 NG3P1 CG324, PENALTY= 10.6 IAM CG2R61 CG324 NG3P2 CG314 0.5800 3 0.00 ! from CG2R61 CG324 NG3P1 CG324, PENALTY= 10.6 IAM CG2R61 CG324 NG3P2 CG334 0.6500 1 180.00 ! bzma, yxu, RNA CG2R61 CG324 NG3P2 CG334 0.7800 3 0.00 ! bzma, yxu, RNA CG2R61 CG324 NG3P2 HGP2 0.1000 3 0.00 ! bzma, yxu, RNA CG2R62 CG324 NG3P2 CG324 0.6500 1 180.00 ! 5DU, from 5AU, yxu, RNA CG2R62 CG324 NG3P2 CG324 0.7800 3 0.00 ! 5DU, from 5AU, yxu, RNA CG2R62 CG324 NG3P2 CG334 0.6500 1 180.00 ! 5AU, from bzma, yxu, RNA CG2R62 CG324 NG3P2 CG334 0.7800 3 0.00 ! 5AU, from bzma, yxu, RNA CG2R62 CG324 NG3P2 HGP2 0.1000 3 0.00 ! 5AU, from bzma, yxu, RNA CG311 CG324 NG3P2 CG324 0.4000 1 0.00 ! *** Developmental params for PEI polymers and PIP. Will be tweaked, then applied to existing PIP derivatives *** kevo CG311 CG324 NG3P2 CG324 0.2500 2 0.00 ! *** Developmental params for PEI polymers and PIP. Will be tweaked, then applied to existing PIP derivatives *** kevo CG311 CG324 NG3P2 CG324 0.6000 3 0.00 ! *** Developmental params for PEI polymers and PIP. Will be tweaked, then applied to existing PIP derivatives *** kevo CG311 CG324 NG3P2 HGP2 0.1000 3 0.00 ! G3P(R/S), Gamma-3-Piperidine Glu Acid CDCA Amide, cacha CG321 CG324 NG3P2 CG314 0.4000 1 0.00 ! *** Developmental params for PEI polymers and PIP. Will be tweaked, then applied to existing PIP derivatives *** kevo CG321 CG324 NG3P2 CG314 0.2500 2 0.00 ! *** Developmental params for PEI polymers and PIP. Will be tweaked, then applied to existing PIP derivatives *** kevo CG321 CG324 NG3P2 CG314 0.6000 3 0.00 ! *** Developmental params for PEI polymers and PIP. Will be tweaked, then applied to existing PIP derivatives *** kevo CG321 CG324 NG3P2 CG324 0.4000 1 0.00 ! *** Developmental params for PEI polymers and PIP. Will be tweaked, then applied to existing PIP derivatives *** kevo CG321 CG324 NG3P2 CG324 0.2500 2 0.00 ! *** Developmental params for PEI polymers and PIP. Will be tweaked, then applied to existing PIP derivatives *** kevo CG321 CG324 NG3P2 CG324 0.6000 3 0.00 ! *** Developmental params for PEI polymers and PIP. Will be tweaked, then applied to existing PIP derivatives *** kevo CG321 CG324 NG3P2 CG334 0.4000 1 0.00 ! maes, from CG321 CG324 NG3P2 CG324, yxu, RNA CG321 CG324 NG3P2 CG334 0.2500 2 0.00 ! maes, from CG321 CG324 NG3P2 CG324, yxu, RNA CG321 CG324 NG3P2 CG334 0.6000 3 0.00 ! maes, from CG321 CG324 NG3P2 CG324, yxu, RNA CG321 CG324 NG3P2 HGP2 0.1000 3 0.00 ! PIP, piperidine CG331 CG324 NG3P2 CG314 0.4000 1 0.00 ! from CG321 CG324 NG3P2 CG314, penalty= 0.9 IAM CG331 CG324 NG3P2 CG314 0.2500 2 0.00 ! from CG321 CG324 NG3P2 CG314, penalty= 0.9 IAM CG331 CG324 NG3P2 CG314 0.6000 3 0.00 ! from CG321 CG324 NG3P2 CG314, penalty= 0.9 IAM CG331 CG324 NG3P2 CG324 0.4000 1 0.00 ! from CG321 CG324 NG3P2 CG324, penalty= 0.9 5CT CG331 CG324 NG3P2 CG324 0.2500 2 0.00 ! from CG321 CG324 NG3P2 CG324, penalty= 0.9 5CT CG331 CG324 NG3P2 CG324 0.6000 3 0.00 ! from CG321 CG324 NG3P2 CG324, penalty= 0.9 5CT CG331 CG324 NG3P2 HGP2 0.1000 3 0.00 ! from CG321 CG324 NG3P2 HGP2, penalty= 0.9 5CT IAM HGA2 CG324 NG3P2 CG314 0.1000 3 0.00 ! 3MRB, Gamma-3 methyl piperidine, alpha-benzyl GA CDCA amide, cacha; PEI polymers, kevo HGA2 CG324 NG3P2 CG324 0.1000 3 0.00 ! PIP, piperidine; PEI polymers, kevo HGA2 CG324 NG3P2 CG334 0.1000 3 0.00 ! 5AU, from HGA2 CG324 NG3P2 CG324, yxu, RNA HGA2 CG324 NG3P2 CG3C53 0.1000 3 0.00 ! QUG, yxu, RNA HGA2 CG324 NG3P2 HGP2 0.1000 3 0.00 ! PIP, piperidine CG2O1 CG324 NG3P3 HGP2 0.1000 3 0.00 ! PROT 0.715->0.10 METHYLAMMONIUM (KK) CG2O3 CG324 NG3P3 HGP2 0.1000 3 0.00 ! PROT 0.715->0.10 METHYLAMMONIUM (KK) CG2R51 CG324 NG3P3 HGP2 0.8000 3 0.00 ! prf, ashalini CG2R61 CG324 NG3P3 HGP2 0.0400 3 0.00 ! 4FBA, bzam; from CG2R61 CG324 NG3P1 HGP2; pram & yxu, RNA CG2R62 CG324 NG3P3 HGP2 0.0400 3 0.00 ! SAU, from CG2R61 CG324 NG3P1 HGP2, yxu, RNA CG311 CG324 NG3P3 HGP2 0.1000 3 0.00 ! from CG321 CG324 NG3P3 HGP2, PENALTY= 0.6 LYZ CG321 CG324 NG3P3 HGP2 0.1000 3 0.00 ! PROT 0.715->0.10 METHYLAMMONIUM (KK) CG331 CG324 NG3P3 HGP2 0.1000 3 0.00 ! PROT 0.715->0.10 METHYLAMMONIUM (KK) CG3C31 CG324 NG3P3 HGP2 0.1000 3 0.00 ! AMCP, aminomethyl cyclopropane; from PROT 0.715->0.10 METHYLAMMONIUM (KK); jhs HGA2 CG324 NG3P3 HGP2 0.1000 3 0.00 ! PROT 0.715->0.10 METHYLAMMONIUM (KK) HGA3 CG331 CG331 HGA3 0.1550 3 0.00 ! PROT alkane update, adm jr., 3/2/92 HGA3 CG331 CG3C50 CG2R51 0.0000 3 0.00 ! from HGA2 CG321 CG3C50 CG2R53, PENALTY= 9 R1A HGA3 CG331 CG3C50 CG331 0.0000 3 0.00 ! from HGA2 CG321 CG3C50 CG321, PENALTY= 6.9 R1A HGA3 CG331 CG3C50 NG3C51 0.4392 3 0.00 ! R1A, by ac_aa HGA3 CG331 CG3C51 CG3C51 0.1600 3 0.00 ! alkane, 4/98, yin and mackerell, tf2m viv HGA3 CG331 CG3C51 CG3C52 0.1600 3 0.00 ! alkane, 4/98, yin and mackerell, tf2m viv HGA3 CG331 CG3C51 CG3RC1 0.1600 3 0.00 ! alkane, 4/98, yin and mackerell, tf2m viv HGA3 CG331 CG3C51 OG3C51 0.1600 3 0.00 ! alkane, 4/98, yin and mackerell, tf2m viv HGA3 CG331 CG3C51 HGA1 0.1600 3 0.00 ! alkane, 4/98, yin and mackerell, tf2m viv HGA3 CG331 CG3RC1 CG311 0.1500 3 180.00 ! CA, Cholic Acid, cacha, 02/08 HGA3 CG331 CG3RC1 CG321 0.1600 3 0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 HGA3 CG331 CG3RC1 CG3C51 0.1500 3 180.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 HGA3 CG331 CG3RC1 CG3RC1 0.1500 3 180.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 HGA3 CG331 NG2D1 CG2D1 0.1000 3 0.00 ! RETINOL SCH1, Schiff's base, deprotonated HGA3 CG331 NG2D1 CG2D1O 0.1000 3 0.00 ! from HGA3 CG331 NG2D1 CG2D1, penalty= 3 FZN HGA3 CG331 NG2D1 CG2D2O 0.1000 3 0.00 ! from HGA3 CG331 NG2D1 CG2D1, penalty= 3 FZN HGA3 CG331 NG2D1 CG2DC1 0.1000 3 0.00 ! from HGA3 CG331 NG2D1 CG2D1, penalty= 0.5 LLPP HGA3 CG331 NG2D1 CG2DC2 0.1000 3 0.00 ! from HGA3 CG331 NG2D1 CG2D1, penalty= 0.5 LLPP HGA3 CG331 NG2D1 CG2N1 0.1100 3 180.00 ! MGU1, methylguanidine HGA3 CG331 NG2D1 CG2O1 0.1100 3 180.00 ! ABMM, amide base, sr HGA3 CG331 NG2D1 CG2O7 0.0300 3 0.00 ! MICY, methyl isocyanate, xxwy HGA3 CG331 NG2R51 CG2R51 0.00 3 0.00 ! INCA model for D3R, xxwy HGA3 CG331 NG2R51 CG2R53 0.00 3 0.00 ! NA 9-M-A HGA3 CG331 NG2R51 CG2RC0 0.1900 3 0.00 ! NA 9-M-G HGA3 CG331 NG2R51 NG2R50 0.00 3 0.00 ! INCA model for D3R, xxwy HGA3 CG331 NG2R53 CG2R53 0.1000 3 0.00 ! MSCH model for D3R, xxwy HGA3 CG331 NG2R53 CG2RC0 0.1000 3 0.00 ! MSCH model for D3R, xxwy HGA3 CG331 NG2R61 CG2R61 0.00 3 0.00 ! 34c, yxu, RNA HGA3 CG331 NG2R61 CG2R62 0.00 3 0.00 ! NA 1-M-C HGA3 CG331 NG2R61 CG2R63 0.1900 3 0.00 ! NA 1-M-C HGA3 CG331 NG2R61 CG2R64 0.1900 3 0.00 ! 3MCn, from HGA3 CG331 NG2R61 CG2R63, yxu, RNA HGA3 CG331 NG2R61 CG2RC0 0.00 3 0.00 ! MWG, from HGA3 CG331 NG2R61 CG2R62, yxu, RNA HGA3 CG331 NG2S0 CG2O1 0.00 3 0.00 ! DMA, dimethylacetamide; from PROT, sp2-methyl, no torsion potential; xxwy & jhs HGA3 CG331 NG2S0 CG2O6 0.00 3 0.00 ! H2U, from HGA3 CG331 NG2S0 CG2O1, yxu, RNA HGA3 CG331 NG2S0 CG2R61 0.00 3 0.00 ! dmpu, from HGA3 CG331 NG2S0 CG2O1, yxu, RNA HGA3 CG331 NG2S0 CG2R64 0.00 3 0.00 ! 66A, from HGA3 CG331 NG2S0 CG2O1, yxu, RNA HGA3 CG331 NG2S0 CG311 0.4200 3 0.00 ! from HGA3 CG331 NG2S0 CG331, PENALTY= 1.5 MAA HGA3 CG331 NG2S0 CG321 0.4200 3 0.00 ! H2U, from HGA3 CG331 NG2S0 CG331, yxu, RNA HGA3 CG331 NG2S0 CG331 0.4200 3 0.00 ! DMF, Dimethylformamide, xxwy HGA3 CG331 NG2S1 CG2O1 0.00 3 0.00 ! PROT, sp2-methyl, no torsion potential HGA3 CG331 NG2S1 CG2O6 0.00 3 0.00 ! DMCB, diethyl carbamate, kevo HGA3 CG331 NG2S1 HGP1 0.00 3 0.00 ! PROT, sp2-methyl, no torsion potential HGA3 CG331 NG2S3 CG2R64 0.4000 3 0.00 ! HGA3 CG331 NG311 CG2R64 ! 4MC, yxu HGA3 CG331 NG2S3 CG2R64 0.0800 6 0.00 ! HGA3 CG331 NG311 CG2R64 ! 4MC, yxu HGA3 CG331 NG2S3 CG331 0.0665 2 180.00 ! SEN, by ac_aa HGA3 CG331 NG2S3 CG331 0.1243 3 0.00 ! SUN, by ac_aa HGA3 CG331 NG2S3 PG0 0.1500 3 0.00 ! from HGA3 CG331 NG2S3 PG1, PENALTY= 2 SUN HGA3 CG331 NG2S3 PG1 0.1500 3 0.00 ! NABAKB phosphoramidates HGA3 CG331 NG2S3 SG3O1 0.1500 3 0.00 ! NMSM, N-methyl-sulfamate; from HGA3 CG331 NG2S3 PG1; my HGA3 CG331 NG2S3 HGP1 0.0100 3 0.00 ! NABAKB phosphoramidates HGA3 CG331 NG301 CG2R61 0.4300 3 0.00 ! DMAN, N,N-dimethylaniline, kevo HGA3 CG331 NG301 CG2R64 0.00 3 180.00 ! TMC, from HGA3 CG331 NG311 CG2N1, yxu HGA3 CG331 NG301 CG331 0.00 3 180.00 ! TMC, from HGA3 CG331 NG311 CG2N1, yxu HGA3 CG331 NG311 CG2N1 0.00 3 180.00 ! MGU2, methylguanidine2 \ Taken together, these two params don't make much sense HGA3 CG331 NG311 CG2R64 0.4000 3 0.00 ! 4MC, yxu 0.24, RNA HGA3 CG331 NG311 CG2R64 0.0800 6 0.00 ! 4MC, yxu 0.12, RNA HGA3 CG331 NG311 CG314 0.1166 3 180.00 ! AGT, by ac_aa HGA3 CG331 NG311 CG321 0.5000 3 0.00 ! 5UNM, from HGA3 CG331 NG311 CG2N1, yxu, RNA HGA3 CG331 NG311 CG3C51 0.00 3 180.00 ! cona, from HGA2 CG321 NG311 CG2R61, yxu, RNA HGA3 CG331 NG311 SG3O2 0.1000 3 0.00 ! MMSM, N-methylmethanesulfonamide; MBSM, N-methylbenzenesulfonamide; xxwy HGA3 CG331 NG311 HGP1 0.0500 3 0.00 ! MMSM, N-methylmethanesulfonamide; MBSM, N-methylbenzenesulfonamide; xxwy HGA3 CG331 NG311 HGPAM1 0.4200 3 0.00 ! MGU2, methylguanidine2 / Taken together, these two params don't make much sense HGA3 CG331 NG3C51 CG3C51 0.1528 3 0.00 ! from CG3C51 NG3C51 CG321 HGA2, sm136 HGA3 CG331 NG3C51 CG3C52 0.2077 3 0.00 ! from CG3C52 NG3C51 CG321 HGA2, sm136 HGA3 CG331 OG301 CG2D1O 0.0650 3 0.00 ! MOET, Methoxyethene, xxwy HGA3 CG331 OG301 CG2D2O 0.0650 3 0.00 ! MOET, Methoxyethene, xxwy HGA3 CG331 OG301 CG2R61 0.0850 3 0.00 ! MEOB, Methoxybenzene, cacha HGA3 CG331 OG301 CG2R62 0.0850 3 0.00 ! MOU, from HGA3 CG331 OG301 CG2R61, yxu, RNA HGA3 CG331 OG301 CG301 0.2840 3 0.00 ! AMOL, alpha-methoxy-lactic acid, og HGA3 CG331 OG301 CG311 0.2840 3 0.00 ! all34_ethers_1a og/gk (not affected by mistake) HGA3 CG331 OG301 CG321 0.2840 3 0.00 ! diethylether, alex HGA3 CG331 OG301 CG331 0.2840 3 0.00 ! diethylether, alex !from HCT2-CCT2-OCE-CG321 DME, viv HGA3 CG331 OG301 CG3C51 0.2000 1 180.00 ! THF2, THF-2'OMe C2'-OM-CM-H, from Nucl. Acids, ed HGA3 CG331 OG301 CG3C51 1.2000 2 180.00 ! THF2, THF-2'OMe C2'-OM-CM-H, from Nucl. Acids, ed HGA3 CG331 OG301 OG311 0.2000 3 0.00 ! mhp from ppox, yxu, RNA HGA3 CG331 OG302 CG2O2 0.00 3 0.00 ! LIPID phosphate, new NA, 4/98, adm jr. HGA3 CG331 OG302 CG2O6 0.00 3 0.00 ! DMCB & DMCA, dimethyl carbamate & carbonate, kevo HGA3 CG331 OG303 PG0 0.00 3 0.00 ! NA dmp !Reorganization:MP_0 RE-OPTIMIZE! HGA3 CG331 OG303 PG1 0.00 3 0.00 ! NA dmp !Reorganization:MP_1 HGA3 CG331 OG303 PG2 0.00 3 0.00 ! NA dmp !Reorganization:MP_2 HGA3 CG331 OG303 SG3O1 0.00 3 0.00 ! LIPID methylsulfate HGA3 CG331 OG303 SG3O2 0.00 3 0.00 ! MMST, methyl methanesulfonate, xxwy HGA3 CG331 OG311 HGP1 0.1800 3 0.00 ! og methanol HGA3 CG331 PG0 OG2P1 0.0901 3 0.00 ! SVX, by ac_aa HGA3 CG331 PG0 OG303 0.0732 3 0.00 ! SGB, by ac_aa HGA3 CG331 PG1 OG2P1 0.1000 3 0.00 ! from HGA2 CG321 PG1 OG2P1, PENALTY= 6 SBG HGA3 CG331 PG1 OG303 0.1022 3 0.00 ! SBG, by ac_aa HGA3 CG331 SG301 SG301 0.1580 3 0.00 ! PROT expt. dimethyldisulfide, 3/26/92 (FL) HGA3 CG331 SG311 CG2D1O 0.0243 3 0.00 ! FZN, by ac_aa HGA3 CG331 SG311 CG2D2O 0.0243 3 0.00 ! FZN, by ac_aa HGA3 CG331 SG311 CG2N2 0.3600 3 0.00 ! MT2A , from HGA3 CG331 SG311 CG2O6 HGA3 CG331 SG311 CG2O2 0.3600 3 0.00 ! from HGA3 CG331 SG311 CG2O6, penalty= 4.5 CYG HGA3 CG331 SG311 CG2O6 0.3600 3 0.00 ! DMTT, dimethyl trithiocarbonate, kevo HGA3 CG331 SG311 CG2R64 0.1500 3 180.00 ! 2SMPYR, 2-(methylthio)-pyrimidine; from HGA3 CG331 SG311 CG2O6; isg HGA3 CG331 SG311 CG311 0.2800 3 0.00 ! from HGA3 CG331 SG311 CG321, penalty= 0.6 0TD HTI HGA3 CG331 SG311 CG314 0.1212 3 0.00 ! AGT, by ac_aa HGA3 CG331 SG311 CG321 0.2800 3 0.00 ! PROT DTN 8/24/90 HGA3 CG331 SG311 HGP3 0.2000 3 0.00 ! PROT methanethiol pure solvent, adm jr., 6/22/92 HGA3 CG331 SG3O1 OG2P1 0.2300 3 0.00 ! MSNA, methyl sulfonate, xhe HGA3 CG331 SG3O2 CG321 0.0850 3 0.00 ! MESN, methyl ethyl sulfone, xhe HGA3 CG331 SG3O2 CG331 0.1150 3 0.00 ! DMSN, dimethyl sulfone, xhe HGA3 CG331 SG3O2 NG311 0.1000 3 0.00 ! MMSM, N-methylmethanesulfonamide; PMSM, N-phenylmethanesulfonamide; xxwy HGA3 CG331 SG3O2 NG321 0.1900 3 0.00 ! MSAM, methanesulfonamide, xxwy HGA3 CG331 SG3O2 OG2P1 0.1800 3 0.00 ! DMSN, dimethyl sulfone; MSAM, methanesulfonamide and other sulfonamides; xxwy & xhe HGA3 CG331 SG3O2 OG303 0.00 3 0.00 ! MMST, methyl methanesulfonate, xxwy HGA3 CG331 SG3O3 CG321 0.2000 3 0.00 ! MESO, methylethylsulfoxide; from DMSO, dimethylsulfoxide; mnoon HGA3 CG331 SG3O3 CG331 0.2000 3 0.00 ! DMSO, dimethylsulfoxide (ML Strader, et al.JPC2002_A106_1074), sz HGA3 CG331 SG3O3 OG2P1 0.2000 3 0.00 ! DMSO, dimethylsulfoxide (ML Strader, et al.JPC2002_A106_1074), sz HGA3 CG331 BG201 OG2D2 0.00 3 180.00 ! BONN, Boronic acid, sr HGA3 CG331 BG201 OG311 0.00 3 180.00 ! BORO, Boronic acid, sr SG311 CG331 HGA3 CG2R64 0.3300 3 0.00 ! SMA, yxu, RNA HGA3 CG334 NG2O1 OG2N1 0.0010 6 0.00 ! NIME, nitromethane, abar HGA3 CG334 NG2P1 CG2D1 0.1500 3 180.00 ! RETINOL SCH2, Schiff's base, protonated HGA3 CG334 NG2P1 CG2DC1 0.1500 3 180.00 ! RETINOL SCH2, Schiff's base, protonated HGA3 CG334 NG2P1 CG2DC2 0.1500 3 180.00 ! RETINOL SCH2, Schiff's base, protonated HGA3 CG334 NG2P1 CG2N1 0.00 6 180.00 ! PROT methylguanidinium, adm jr., 3/26/92 HGA3 CG334 NG2P1 CG2R61 0.00 3 0.00 ! ncyp, not optimized, yxu, RNA HGA3 CG334 NG2P1 CG2R63 0.00 6 180.00 ! 3MC, from HGA3 CG334 NG2P1 CG2N1, yxu, RNA HGA3 CG334 NG2P1 CG2R64 0.00 6 180.00 ! 3MC, from HGA3 CG334 NG2P1 CG2N1, yxu, RNA HGA3 CG334 NG2P1 CG334 0.0190 3 0.00 ! DA2, by ac_aa HGA3 CG334 NG2P1 HGP2 0.00 6 180.00 ! PROT methylguanidinium, adm jr., 3/26/92 HGA3 CG334 NG2R52 CG2R51 0.0534 3 180.00 ! MHSP, by ac_aa HGA3 CG334 NG2R52 CG2R53 0.1500 3 180.00 ! 7MG, from HGA3 CG334 NG2P1 CG2D1, yxu, RNA HGA3 CG334 NG2R52 CG2RC0 0.00 6 180.00 ! 7MG, from HGA3 CG334 NG2P1 CG2N1, yxu, RNA HGP5 CG334 NG3P0 CG314 0.2600 3 0.00 ! from HGP5 CG334 NG3P0 CG324, PENALTY= 0.6 DDE DDEP HGP5 CG334 NG3P0 CG324 0.2600 3 0.00 ! LIPID tetramethylammonium HGP5 CG334 NG3P0 CG334 0.2600 3 0.00 ! LIPID tetramethylammonium HGP5 CG334 NG3P0 OG311 0.1000 3 0.00 ! TMAOP, Hydroxy(trimethyl)Ammonium, xxwy HGP5 CG334 NG3P0 OG312 0.3500 3 0.00 ! TMAO, xxwy & ejd HGA3 CG334 NG3P1 CG324 0.1000 3 0.00 ! FLAVOP PIP1,2,3 HGA3 CG334 NG3P1 CG334 0.1000 3 0.00 ! nc3 fylin HGA3 CG334 NG3P1 HGP2 0.9000 3 0.00 ! FLAVOP PIP1,2,3 HGA3 CG334 NG3P2 CG324 0.1000 3 0.00 ! 5AU, from HGA2 CG324 NG3P2 CG324, yxu, RNA HGA3 CG334 NG3P2 CG334 0.1000 3 0.00 ! nc2 fylin HGA3 CG334 NG3P2 CG3C53 0.1000 3 0.00 ! ponm, from HGA2 CG324 NG3P2 CG314, not optimized, yxu, RNA HGA3 CG334 NG3P2 HGP2 0.1000 3 0.00 ! nc2 fylin HGA3 CG334 NG3P3 HGP2 0.0900 3 0.00 ! PROT fine-tuned to ab initio; METHYLAMMONIUM, KK 03/10/92 HGAAM0 CG3AM0 NG301 CG3AM0 0.3150 3 0.00 ! AMINE aliphatic amines HGAAM1 CG3AM1 NG311 CG3AM1 0.0800 3 0.00 ! AMINE aliphatic amines HGAAM1 CG3AM1 NG311 HGPAM1 0.4200 3 0.00 ! AMINE aliphatic amines HGAAM2 CG3AM2 NG321 HGPAM2 0.1600 3 0.00 ! AMINE aliphatic amines CG321 CG3C31 CG3C31 OG3C31 0.1100 6 180.00 ! 1BOX, 1-butene oxide; from OG3C31 CG3C31 CG3C31 HGA2 from 1EOX, 1-ethylene oxide; kevo CG321 CG3C31 CG3C31 HGA2 0.2000 5 180.00 ! 1BOX, 1-butene oxide; from CG324 CG3C31 CG3C31 HGA2 from PROTMOD hf/cyclopropane; sc CG324 CG3C31 CG3C31 CG3C31 0.1000 6 0.00 ! AMCP, aminomethyl cyclopropane; from PROTMOD hf/cyclopropane; jhs CG324 CG3C31 CG3C31 HGA2 0.2000 5 180.00 ! AMCP, aminomethyl cyclopropane; from PROTMOD hf/cyclopropane; jhs CG3C31 CG3C31 CG3C31 HGA1 0.1000 6 0.00 ! AMCP, aminomethyl cyclopropane; from PROTMOD hf/cyclopropane; jhs CG3C31 CG3C31 CG3C31 HGA2 0.1000 6 0.00 ! PROTMOD hf/cyclopropane OG3C31 CG3C31 CG3C31 HGA1 0.1100 6 180.00 ! 1BOX, 1-butene oxide; from OG3C31 CG3C31 CG3C31 HGA2 from 1EOX, 1-ethylene oxide; kevo OG3C31 CG3C31 CG3C31 HGA2 0.1100 6 180.00 ! 1EOX, 1-ethylene oxide, kevo HGA1 CG3C31 CG3C31 HGA2 0.2000 5 180.00 ! AMCP, aminomethyl cyclopropane; from PROTMOD hf/cyclopropane; jhs HGA2 CG3C31 CG3C31 HGA2 0.2000 5 180.00 ! PROTMOD hf/cyclopropane CG3RC1 CG3C31 CG3RC1 CG321 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG3RC1 CG3C31 CG3RC1 CG3C51 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG3RC1 CG3C31 CG3RC1 CG3C52 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG3RC1 CG3C31 CG3RC1 NG2R51 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG3RC1 CG3C31 CG3RC1 NG2R61 0.7000 3 0.00 ! CARBOCY carbocyclic sugars CG3RC1 CG3C31 CG3RC1 HGA1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars HGA2 CG3C31 CG3RC1 CG321 0.1950 3 0.00 ! CARBOCY carbocyclic sugars HGA2 CG3C31 CG3RC1 CG3C51 0.1950 3 0.00 ! CARBOCY carbocyclic sugars HGA2 CG3C31 CG3RC1 CG3C52 0.1950 3 0.00 ! CARBOCY carbocyclic sugars HGA2 CG3C31 CG3RC1 CG3RC1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars HGA2 CG3C31 CG3RC1 NG2R51 0.1500 3 0.00 ! CARBOCY carbocyclic sugars HGA2 CG3C31 CG3RC1 NG2R61 0.1500 3 0.00 ! CARBOCY carbocyclic sugars HGA2 CG3C31 CG3RC1 HGA1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG321 CG3C31 OG3C31 CG3C31 0.6400 5 0.00 ! 1BOX, 1-butene oxide; from HGA2 CG3C31 OG3C31 CG3C31 from 1EOX, 1-ethylene oxide; kevo CG321 CG3C31 OG3C31 CG3C31 0.8100 6 180.00 ! 1BOX, 1-butene oxide; from HGA2 CG3C31 OG3C31 CG3C31 from 1EOX, 1-ethylene oxide; kevo HGA1 CG3C31 OG3C31 CG3C31 0.6400 5 0.00 ! 1BOX, 1-butene oxide; from HGA2 CG3C31 OG3C31 CG3C31 from 1EOX, 1-ethylene oxide; kevo HGA1 CG3C31 OG3C31 CG3C31 0.8100 6 180.00 ! 1BOX, 1-butene oxide; from HGA2 CG3C31 OG3C31 CG3C31 from 1EOX, 1-ethylene oxide; kevo HGA2 CG3C31 OG3C31 CG3C31 0.6400 5 0.00 ! 1EOX, 1-ethylene oxide, kevo HGA2 CG3C31 OG3C31 CG3C31 0.8100 6 180.00 ! 1EOX, 1-ethylene oxide, kevo CG2O4 CG3C41 CG3C41 OG3C51 0.1441 3 180.00 ! 2OXT, ozyo, 04/19 CG2O4 CG3C41 CG3C41 HGA2 0.1743 3 180.00 ! 2OXT, ozyo, 04/19 CG2R53 CG3C41 CG3C41 NG2R43 3.00 3 0.00 ! AZDO, 2-azetidinone, kevo CG2R53 CG3C41 CG3C41 HGA2 0.5700 3 0.00 ! AZDO, 2-azetidinone; lsk & kevo CG3C41 CG3C41 CG3C41 CG3C41 1.4300 3 0.00 ! CBU, cyclobutane; QM by Nikolay Simakov; lsk CG3C41 CG3C41 CG3C41 OG3C51 0.00 3 0.00 ! OXTN, oxetane, gmu CG3C41 CG3C41 CG3C41 HGA2 0.5700 3 0.00 ! CBU, cyclobutane; QM by Nikolay Simakov; lsk NG2R43 CG3C41 CG3C41 HGA2 0.5700 3 0.00 ! AZDO, 2-azetidinone; lsk & kevo OG3C51 CG3C41 CG3C41 HGA2 0.1900 3 0.00 ! OXTN, oxetane, gmu HGA2 CG3C41 CG3C41 HGA2 0.00 3 0.00 ! CBU, cyclobutane, kevo CG3C41 CG3C41 NG2R43 CG2R53 3.00 3 0.00 ! AZDO, 2-azetidinone, kevo CG3C41 CG3C41 NG2R43 HGP1 0.2000 3 180.00 ! AZDO, 2-azetidinone, kevo HGA2 CG3C41 NG2R43 CG2R53 0.5700 3 0.00 ! AZDO, 2-azetidinone; lsk & kevo HGA2 CG3C41 NG2R43 HGP1 0.00 3 0.00 ! AZDO, 2-azetidinone, lsk & kevo CG2O4 CG3C41 OG3C51 CG3C41 0.0297 2 0.00 ! 3OXT, ozyo CG3C41 CG3C41 OG3C51 CG2O4 0.2191 2 180.00 ! 2OXT, ozyo, 04/19 CG3C41 CG3C41 OG3C51 CG3C41 0.5000 3 0.00 ! OXTN, oxetane, gmu (CG3C52 CG3C52 OG3C51 CG3C52) HGA2 CG3C41 OG3C51 CG2O4 0.3383 3 180.00 ! 2OXT, ozyo, 04/19 HGA2 CG3C41 OG3C51 CG3C41 0.3000 3 0.00 ! OXTN, oxetane, gmu CG2O1 CG3C50 CG3C52 CG3C52 0.1400 3 0.00 ! from CG2O1 CG3C51 CG3C52 CG3C52, PENALTY= 6 PXU CG2O1 CG3C50 CG3C52 HGA2 0.1400 3 0.00 ! from CG2O1 CG3C51 CG3C52 HGA2, PENALTY= 6 PXU NG2S0 CG3C50 CG3C52 CG3C52 0.1400 3 0.00 ! from NG2S0 CG3C51 CG3C52 CG3C52, PENALTY= 6 PXU NG2S0 CG3C50 CG3C52 HGA2 0.1400 3 0.00 ! from NG2S0 CG3C51 CG3C52 HGA2, PENALTY= 6 PXU OG311 CG3C50 CG3C52 CG3C52 0.5000 1 180.00 ! from OG311 CG3C51 CG3C52 CG3C52, PENALTY= 6 PXU OG311 CG3C50 CG3C52 CG3C52 0.7000 2 0.00 ! from OG311 CG3C51 CG3C52 CG3C52, PENALTY= 6 PXU OG311 CG3C50 CG3C52 CG3C52 0.4000 3 0.00 ! from OG311 CG3C51 CG3C52 CG3C52, PENALTY= 6 PXU OG311 CG3C50 CG3C52 CG3C52 0.4000 5 0.00 ! from OG311 CG3C51 CG3C52 CG3C52, PENALTY= 6 PXU OG311 CG3C50 CG3C52 HGA2 0.1950 3 180.00 ! from OG311 CG3C51 CG3C52 HGA2, PENALTY= 6 PXU CG2O1 CG3C50 NG2S0 CG2O1 0.8000 3 0.00 ! from CG2O1 CG3C51 NG2S0 CG2O1, penalty= 6, sm239 CG2O1 CG3C50 NG2S0 CG3C52 0.1000 3 0.00 ! from CG2O1 CG3C51 NG2S0 CG3C52, PENALTY= 6 PXU CG3C52 CG3C50 NG2S0 CG2O1 0.8000 3 0.00 ! from CG3C52 CG3C51 NG2S0 CG2O1, penalty= 6, sm239 CG3C52 CG3C50 NG2S0 CG3C52 0.1000 3 0.00 ! from CG3C52 CG3C51 NG2S0 CG3C52, PENALTY= 6 PXU OG311 CG3C50 NG2S0 CG2O1 0.0561 3 0.00 ! PXU, by ac_aa OG311 CG3C50 NG2S0 CG3C52 2.9768 3 0.00 ! PXU, by ac_aa CG2R51 CG3C50 NG3C51 CG3C50 1.3662 3 0.00 ! R1A, by ac_aa CG2R51 CG3C50 NG3C51 OG312 3.6216 3 180.00 ! R1A, by ac_aa CG331 CG3C50 NG3C51 CG3C50 3.1245 3 0.00 ! R1A, by ac_aa CG331 CG3C50 NG3C51 OG312 0.4452 3 0.00 ! R1A, by ac_aa CG2O1 CG3C50 OG311 HGP1 0.0292 1 0.00 ! PXU, by ac_aa CG2O1 CG3C50 OG311 HGP1 1.3663 2 0.00 ! PXU, by ac_aa CG2O1 CG3C50 OG311 HGP1 0.5143 3 0.00 ! PXU, by ac_aa CG3C52 CG3C50 OG311 HGP1 0.2900 1 0.00 ! from CG3C52 CG3C51 OG311 HGP1, PENALTY= 6 PXU CG3C52 CG3C50 OG311 HGP1 0.6200 2 0.00 ! from CG3C52 CG3C51 OG311 HGP1, PENALTY= 6 PXU CG3C52 CG3C50 OG311 HGP1 0.0500 3 0.00 ! from CG3C52 CG3C51 OG311 HGP1, PENALTY= 6 PXU NG2S0 CG3C50 OG311 HGP1 0.1922 1 0.00 ! PXU, by ac_aa NG2S0 CG3C50 OG311 HGP1 1.0852 2 0.00 ! PXU, by ac_aa NG2S0 CG3C50 OG311 HGP1 0.6502 3 0.00 ! PXU, by ac_aa CG2R51 CG3C51 CG3C51 CG3C51 0.3400 3 180.00 ! 7GNM, from cpea, yxu, RNA CG2R51 CG3C51 CG3C51 CG3C53 0.3400 3 180.00 ! QUG, from cpea, yxu, RNA CG2R51 CG3C51 CG3C51 OG301 0.1400 3 0.00 ! MQG, from QUG, yxu, RNA CG2R51 CG3C51 CG3C51 OG311 0.1400 3 0.00 ! QUG, from cpea, yxu, RNA CG2R51 CG3C51 CG3C51 HGA1 0.1900 3 0.00 ! QUG, from cpea, yxu, RNA CG321 CG3C51 CG3C51 CG3C51 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell, thf, viv CG321 CG3C51 CG3C51 CG3C52 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell, thf, viv CG321 CG3C51 CG3C51 NG2S3 0.5000 2 180.00 ! NABAKB phosphoramidates CG321 CG3C51 CG3C51 NG321 0.3000 3 180.00 ! amines CG321 CG3C51 CG3C51 OG303 0.8000 3 180.00 ! NA, sugar CG321 CG3C51 CG3C51 OG303 0.2000 4 0.00 ! NA, sugar CG321 CG3C51 CG3C51 OG311 0.1400 3 0.00 ! PROT, hydroxyl wild card CG321 CG3C51 CG3C51 HGA1 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell, thf, viv CG331 CG3C51 CG3C51 CG3C51 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell, thf, viv CG331 CG3C51 CG3C51 CG3C52 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell, thf, viv CG331 CG3C51 CG3C51 OG303 0.8000 3 180.00 ! NA, sugar CG331 CG3C51 CG3C51 OG311 0.1400 3 0.00 ! PROT, hydroxyl wild card CG331 CG3C51 CG3C51 HGA1 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell, thf, viv CG3C51 CG3C51 CG3C51 CG3C51 0.4100 3 180.00 ! cpen, cyclopentane, viv 10/4/05 CG3C51 CG3C51 CG3C51 CG3C52 0.4100 3 180.00 ! cpen, cyclopentane, viv 10/4/05 CG3C51 CG3C51 CG3C51 CG3C53 0.4000 6 0.00 ! NA bkb CG3C51 CG3C51 CG3C51 CG3RC1 0.1500 3 0.00 ! 7GNM, from CG3C52 CG3C51 CG3C51 CG3RC1, yxu, RNA CG3C51 CG3C51 CG3C51 NG2R51 0.00 3 0.00 ! NA, glycosyl linkage CG3C51 CG3C51 CG3C51 NG2R61 0.00 3 0.00 ! NA, glycosyl linkage CG3C51 CG3C51 CG3C51 NG301 0.00 3 0.00 ! NADH, NDPH; Kenno: reverted to uncommented parameter from par_all27_na.prm CG3C51 CG3C51 CG3C51 NG311 0.00 3 0.00 ! 7GNM, from CG3C51 CG3C51 CG3C51 NG301, yxu, RNA CG3C51 CG3C51 CG3C51 OG303 2.00 3 180.00 ! NA, sugar CG3C51 CG3C51 CG3C51 OG303 0.4000 5 0.00 ! NA, sugar CG3C51 CG3C51 CG3C51 OG303 0.8000 6 0.00 ! NA, sugar CG3C51 CG3C51 CG3C51 OG311 0.2000 3 0.00 ! par22, X CT1 CT2 X; erh 3/08 CG3C51 CG3C51 CG3C51 OG3C51 0.00 3 0.00 ! THF, 05/30/06, viv CG3C51 CG3C51 CG3C51 SG311 0.0891 3 0.00 ! FZN, by ac_aa CG3C51 CG3C51 CG3C51 FGA1 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG3C51 CG3C51 CG3C51 HGA1 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell, thf, viv CG3C51 CG3C51 CG3C51 HGA6 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell, thf, viv CG3C52 CG3C51 CG3C51 CG3C52 0.4100 3 180.00 ! cpen, cyclopentane, viv 10/4/05 CG3C52 CG3C51 CG3C51 CG3RC1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG3C52 CG3C51 CG3C51 NG2R51 0.00 3 0.00 ! NA, glycosyl linkage CG3C52 CG3C51 CG3C51 OG303 0.8000 3 180.00 ! NA, sugar CG3C52 CG3C51 CG3C51 OG303 0.2000 4 0.00 ! NA, sugar CG3C52 CG3C51 CG3C51 OG311 0.2000 3 0.00 ! par22, X CT1 CT2 X; erh 3/08 CG3C52 CG3C51 CG3C51 OG3C51 0.00 3 0.00 ! THF, 05/30/06, viv CG3C52 CG3C51 CG3C51 FGA1 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG3C52 CG3C51 CG3C51 HGA1 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell, thf, viv CG3C52 CG3C51 CG3C51 HGA6 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell, thf, viv CG3C53 CG3C51 CG3C51 CG3RC1 0.4000 6 0.00 ! EQG, from CG3C51 CG3C51 CG3C51 CG3C53, yxu, RNA CG3C53 CG3C51 CG3C51 OG311 0.1400 3 0.00 ! PROT, hydroxyl wild card CG3C53 CG3C51 CG3C51 HGA1 0.1950 3 0.00 ! NA, sugar CG3RC1 CG3C51 CG3C51 OG311 0.6000 1 0.00 ! CARBOCY carbocyclic sugars CG3RC1 CG3C51 CG3C51 OG311 0.7000 3 0.00 ! CARBOCY carbocyclic sugars CG3RC1 CG3C51 CG3C51 HGA1 0.1500 3 0.00 ! CARBOCY carbocyclic sugar NG2R51 CG3C51 CG3C51 OG303 0.00 3 0.00 ! NA nadp/nadph NG2R51 CG3C51 CG3C51 OG311 0.00 3 0.00 ! NA Guanine and uracil NG2R51 CG3C51 CG3C51 HGA1 0.00 3 0.00 ! NA, glycosyl linkage NG2R61 CG3C51 CG3C51 OG311 0.00 3 0.00 ! NA Adenine and cytosine NG2R61 CG3C51 CG3C51 HGA1 0.1950 3 0.00 ! NA nadp/nadph NG2S3 CG3C51 CG3C51 OG3C51 0.2000 3 0.00 ! NABAKB tphc phosphoramidates NG2S3 CG3C51 CG3C51 HGA1 0.1950 3 0.00 ! NABAKB tphc phosphoramidates NG301 CG3C51 CG3C51 OG311 0.00 3 0.00 ! NADH, NDPH; Kenno: reverted to "Adenine and cytosine" from par_all27_na.prm NG301 CG3C51 CG3C51 HGA1 0.1950 3 0.00 ! NADH, NDPH; Kenno: reverted to uncommented parameter from par_all27_na.prm NG311 CG3C51 CG3C51 OG301 0.00 3 0.00 ! 7GNM, from NG301 CG3C51 CG3C51 OG311, yxu, RNA NG311 CG3C51 CG3C51 OG311 0.00 3 0.00 ! 7GNM, from NG301 CG3C51 CG3C51 OG311, yxu, RNA NG311 CG3C51 CG3C51 HGA1 0.1950 3 0.00 ! 7GNM, from NG301 CG3C51 CG3C51 HGA1, yxu, RNA NG321 CG3C51 CG3C51 OG3C51 0.2000 3 0.00 ! NABAKB tphc phosphoramidates NG321 CG3C51 CG3C51 HGA1 0.1950 3 0.00 ! NABAKB tphc phosphoramidates OG301 CG3C51 CG3C51 OG311 0.00 3 0.00 ! MQG, from OG303 CG3C51 CG3C51 OG311, yxu, RNA OG301 CG3C51 CG3C51 HGA1 0.1950 3 0.00 ! MQG, from OG303 CG3C51 CG3C51 HGA1, yxu, RNA OG303 CG3C51 CG3C51 OG311 0.00 3 0.00 ! NA bkb OG303 CG3C51 CG3C51 OG3C51 0.2000 3 0.00 ! NA bkb OG303 CG3C51 CG3C51 OG3C51 0.6000 4 180.00 ! NA bkb OG303 CG3C51 CG3C51 OG3C51 0.3000 5 0.00 ! NA bkb OG303 CG3C51 CG3C51 OG3C51 0.5000 6 0.00 ! NA bkb OG303 CG3C51 CG3C51 FGA1 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 OG303 CG3C51 CG3C51 HGA1 0.1950 3 0.00 ! NA, sugar OG303 CG3C51 CG3C51 HGA6 0.1950 3 0.00 ! NA, sugar OG311 CG3C51 CG3C51 OG311 0.00 3 0.00 ! NA bkb OG311 CG3C51 CG3C51 OG3C51 0.2000 3 0.00 ! NA, sugar OG311 CG3C51 CG3C51 OG3C51 0.6000 4 180.00 ! NA, sugar OG311 CG3C51 CG3C51 OG3C51 0.3000 5 0.00 ! NA, sugar OG311 CG3C51 CG3C51 OG3C51 0.5000 6 0.00 ! NA, sugar OG311 CG3C51 CG3C51 SG311 0.7369 3 180.00 ! FZN, by ac_aa OG311 CG3C51 CG3C51 HGA1 0.1950 3 0.00 ! NA, sugar OG3C51 CG3C51 CG3C51 HGA1 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell, thf viv SG311 CG3C51 CG3C51 HGA1 2.1024 3 180.00 ! FZN, by ac_aa FGA1 CG3C51 CG3C51 HGA1 0.1850 3 0.00 ! FLUROALK fluoro_alkanes HGA1 CG3C51 CG3C51 HGA1 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell, thf, viv HGA1 CG3C51 CG3C51 HGA6 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell, thf, viv CG2O1 CG3C51 CG3C52 CG3C51 0.1400 3 0.00 ! from CG2O1 CG3C51 CG3C52 CG3C52, PENALTY= 0.4 MP8 4FB HZP HYP FP9 CG2O1 CG3C51 CG3C52 CG3C52 0.1400 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2O1 CG3C51 CG3C52 SG311 0.1403 3 0.00 ! PRS, by ac_aa CG2O1 CG3C51 CG3C52 HGA2 0.1400 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2O3 CG3C51 CG3C52 CG3C52 0.1400 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2O3 CG3C51 CG3C52 HGA2 0.1400 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2R51 CG3C51 CG3C52 CG3C52 0.3400 3 180.00 ! cena, from CG2R53 CG3C52 CG3C52 CG3C52, yxu, RNA CG2R51 CG3C51 CG3C52 CG3C53 0.3400 3 180.00 ! cpea, yxu, RNA CG2R51 CG3C51 CG3C52 HGA2 0.1400 3 0.00 ! cpea, from CG2R51 CG3C52 CG3C52 HGA2, yxu, RNA CG2R53 CG3C51 CG3C52 CG2R53 0.0075 3 0.00 ! 6V1, by ac_aa CG2R53 CG3C51 CG3C52 HGA2 0.0000 3 0.00 ! from CG2R53 CG3C52 CG3C52 HGA2, penalty= 4 6V1 SUI CG311 CG3C51 CG3C52 CG3C52 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell, thf, viv CG311 CG3C51 CG3C52 HGA2 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell, thf, viv CG314 CG3C51 CG3C52 CG3C51 0.1020 3 0.00 ! 5CS, by ac_aa CG314 CG3C51 CG3C52 HGA2 0.0183 3 0.00 ! 5CS, by ac_aa CG321 CG3C51 CG3C52 CG3C52 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell, thf, viv CG321 CG3C51 CG3C52 NG3C51 0.00 3 0.00 ! 3POMP, 3-phenoxymethylpyrrolidine; from PRLD etc; kevo CG321 CG3C51 CG3C52 HGA2 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell, thf, viv CG331 CG3C51 CG3C52 CG2RC0 0.4217 3 0.00 ! IGL, by ac_aa CG331 CG3C51 CG3C52 CG2RC0 0.5915 4 180.00 ! IGL, by ac_aa CG331 CG3C51 CG3C52 CG2RC0 0.2301 6 180.00 ! IGL, by ac_aa CG331 CG3C51 CG3C52 CG3C51 0.1900 3 0.00 ! from CG331 CG3C51 CG3C52 CG3C52, PENALTY= 0.4 MP8 CG331 CG3C51 CG3C52 CG3C52 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell, thf, viv CG331 CG3C51 CG3C52 NG2S0 0.5000 2 180.00 ! from CG321 CG3C51 CG3C51 NG2S3, MP8 CG331 CG3C51 CG3C52 HGA2 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell, thf, viv CG3C51 CG3C51 CG3C52 CG3C51 0.4100 3 180.00 ! cpen, cyclopentane, viv 10/4/05 CG3C51 CG3C51 CG3C52 CG3C52 0.4100 3 180.00 ! cpen, cyclopentane, viv 10/4/05 CG3C51 CG3C51 CG3C52 CG3RC1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG3C51 CG3C51 CG3C52 OG3C51 0.00 3 0.00 ! THF, 05/30/06, viv CG3C51 CG3C51 CG3C52 HGA2 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell, thf, viv CG3C52 CG3C51 CG3C52 CG2R51 0.3400 3 180.00 ! pepr, from CG2R53 CG3C52 CG3C52 CG3C52, not optimized, yxu, RNA CG3C52 CG3C51 CG3C52 CG2RC0 3.7000 3 180.00 ! from CG2R51 CG3C52 CG3C52 CG3C52, PENALTY= 5 IGL CG3C52 CG3C51 CG3C52 CG2RC0 2.2500 4 0.00 ! from CG2R51 CG3C52 CG3C52 CG3C52, PENALTY= 5 IGL CG3C52 CG3C51 CG3C52 CG2RC0 0.2300 6 180.00 ! from CG2R51 CG3C52 CG3C52 CG3C52, PENALTY= 5 IGL CG3C52 CG3C51 CG3C52 CG3C51 0.4100 3 180.00 ! from CG3C52 CG3C51 CG3C52 CG3C52, PENALTY= 0.4 MP8 4FB HZP HYP FP9 CG3C52 CG3C51 CG3C52 CG3C52 0.4100 3 180.00 ! cpen, cyclopentane, viv 10/4/05 CG3C52 CG3C51 CG3C52 CG3RC1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG3C52 CG3C51 CG3C52 NG2S0 0.1400 3 0.00 ! from CG3C52 CG3C52 CG3C52 NG2S0, PENALTY= 4 MP8 4FB HZP HYP FP9 CG3C52 CG3C51 CG3C52 NG3C51 0.6900 3 0.00 ! 3POMP, 3-phenoxymethylpyrrolidine; from PRLD etc; kevo CG3C52 CG3C51 CG3C52 OG3C51 0.00 3 0.00 ! THF, 05/30/06, viv CG3C52 CG3C51 CG3C52 HGA2 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell, thf, viv CG3RC1 CG3C51 CG3C52 CG3C52 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG3RC1 CG3C51 CG3C52 OG3C51 0.00 3 0.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol; from THF; xxwy CG3RC1 CG3C51 CG3C52 HGA2 0.1500 3 0.00 ! CARBOCY carbocyclic sugars NG2R51 CG3C51 CG3C52 CG3C51 0.00 3 0.00 ! NA, glycosyl linkage NG2R51 CG3C51 CG3C52 CG3C52 0.00 3 0.00 ! NA, glycosyl linkage NG2R51 CG3C51 CG3C52 HGA2 0.00 3 0.00 ! NA, glycosyl linkage NG2R61 CG3C51 CG3C52 CG3C51 0.00 3 0.00 ! NA, glycosyl linkage NG2R61 CG3C51 CG3C52 CG3C52 0.00 3 0.00 ! NA, glycosyl linkage NG2R61 CG3C51 CG3C52 HGA2 0.00 3 0.00 ! NA, glycosyl linkage NG2S0 CG3C51 CG3C52 CG3C51 0.1400 3 0.00 ! from NG2S0 CG3C51 CG3C52 CG3C52, PENALTY= 0.4 MP8 4FB HZP HYP FP9 NG2S0 CG3C51 CG3C52 CG3C52 0.1400 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S0 CG3C51 CG3C52 SG311 0.8148 2 180.00 ! PRS, by ac_aa NG2S0 CG3C51 CG3C52 HGA2 0.1400 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG2S1 CG3C51 CG3C52 CG2R53 3.4478 3 0.00 ! SUI, by ac_aa NG2S1 CG3C51 CG3C52 HGA2 0.1400 3 0.00 ! from NG2S0 CG3C51 CG3C52 HGA2, penalty= 2 SUI NG2S3 CG3C51 CG3C52 CG3C51 1.3500 1 180.00 ! NABAKB phosphoramidates NG2S3 CG3C51 CG3C52 CG3C51 1.00 2 0.00 ! NABAKB phosphoramidates NG2S3 CG3C51 CG3C52 CG3C51 0.2000 3 180.00 ! NABAKB phosphoramidates NG2S3 CG3C51 CG3C52 CG3C52 1.3500 1 180.00 ! NABAKB phosphoramidates NG2S3 CG3C51 CG3C52 CG3C52 1.00 2 0.00 ! NABAKB phosphoramidates NG2S3 CG3C51 CG3C52 CG3C52 0.2000 3 180.00 ! NABAKB phosphoramidates NG2S3 CG3C51 CG3C52 OG3C51 0.2000 3 0.00 ! NABAKB tphc phosphoramidates NG2S3 CG3C51 CG3C52 HGA2 0.1950 3 0.00 ! NABAKB tphc phosphoramidates NG311 CG3C51 CG3C52 CG3C52 0.3000 3 180.00 ! cena, from NG321 CG3C51 CG3C52 CG3C51, yxu, RNA NG311 CG3C51 CG3C52 HGA2 0.1500 3 180.00 ! cena, from NG321 CG3C51 CG3C52 HGA2, yxu, RNA NG321 CG3C51 CG3C52 CG3C51 0.3000 3 180.00 ! amines NG321 CG3C51 CG3C52 HGA2 0.1500 3 180.00 ! amines NG3C51 CG3C51 CG3C52 CG3C51 0.6900 3 0.00 ! from CG3C51 CG3C52 CG3C52 NG3C51, penalty= 4 5CS NG3C51 CG3C51 CG3C52 CG3C52 0.6900 3 0.00 ! from CG3C52 CG3C52 CG3C52 NG3C51, PENALTY= 4 PR4 NG3C51 CG3C51 CG3C52 HGA2 0.0000 3 0.00 ! from NG3C51 CG3C52 CG3C52 HGA2, PENALTY= 4 PR4 5CS OG301 CG3C51 CG3C52 CG2R51 0.1400 3 0.00 ! pepr, from QUG, yxu, RNA OG301 CG3C51 CG3C52 CG3C52 2.00 3 180.00 ! THF2, THF-2'OMe from NA, sugar, ed Kenno: was 1.0 - reset to 2.0 OG301 CG3C51 CG3C52 CG3C52 0.4000 5 0.00 ! THF2, THF-2'OMe from NA, sugar, ed OG301 CG3C51 CG3C52 CG3C52 0.8000 6 0.00 ! THF2, THF-2'OMe from NA, sugar, ed OG301 CG3C51 CG3C52 OG3C51 0.2000 3 0.00 ! THF2, THF-2'OMe, standard parameter, ed OG301 CG3C51 CG3C52 HGA2 0.1950 3 180.00 ! THF2, THF-2'OMe from NA, sugar, ed. Kenno: was 1.395 - problematic when substituting away hydrogens. OG303 CG3C51 CG3C52 CG3C51 2.00 3 180.00 ! NA, sugar OG303 CG3C51 CG3C52 CG3C51 0.4000 5 0.00 ! NA, sugar OG303 CG3C51 CG3C52 CG3C51 0.8000 6 0.00 ! NA, sugar OG303 CG3C51 CG3C52 CG3C52 0.5000 1 180.00 ! NA OG303 CG3C51 CG3C52 CG3C52 0.7000 2 0.00 ! NA OG303 CG3C51 CG3C52 CG3C52 0.4000 3 0.00 ! NA OG303 CG3C51 CG3C52 CG3C52 0.4000 5 0.00 ! NA OG303 CG3C51 CG3C52 CG3RC1 1.9000 2 0.00 ! CARBOCY carbocyclic sugars OG303 CG3C51 CG3C52 OG3C51 0.2000 3 0.00 ! NA, sugar OG303 CG3C51 CG3C52 OG3C51 0.6000 4 180.00 ! NA, sugar OG303 CG3C51 CG3C52 OG3C51 0.3000 5 0.00 ! NA, sugar OG303 CG3C51 CG3C52 OG3C51 0.5000 6 0.00 ! NA, sugar OG303 CG3C51 CG3C52 HGA2 0.1950 3 0.00 ! NA, sugar OG311 CG3C51 CG3C52 CG3C51 2.00 3 180.00 ! NA, sugar OG311 CG3C51 CG3C52 CG3C51 0.4000 5 0.00 ! NA, sugar OG311 CG3C51 CG3C52 CG3C51 0.8000 6 0.00 ! NA, sugar OG311 CG3C51 CG3C52 CG3C52 0.5000 1 180.00 ! NA elevates energy at 0 (c3'endo), adm OG311 CG3C51 CG3C52 CG3C52 0.7000 2 0.00 ! NA elevates energy at 0 (c3'endo), adm OG311 CG3C51 CG3C52 CG3C52 0.4000 3 0.00 ! NA abasic nucleoside OG311 CG3C51 CG3C52 CG3C52 0.4000 5 0.00 ! NA abasic nucleoside OG311 CG3C51 CG3C52 CG3C53 0.1400 3 0.00 ! cpea, yxu, RNA OG311 CG3C51 CG3C52 CG3RC1 1.9000 2 0.00 ! CARBOCY carbocyclic sugars OG311 CG3C51 CG3C52 NG2S0 0.0000 3 0.00 ! from NG2R61 CG3C51 CG3C51 OG311, PENALTY= 9 HZP HYP OG311 CG3C51 CG3C52 OG3C51 0.2000 3 0.00 ! NA, sugar OG311 CG3C51 CG3C52 OG3C51 0.6000 4 180.00 ! NA, sugar OG311 CG3C51 CG3C52 OG3C51 0.3000 5 0.00 ! NA, sugar OG311 CG3C51 CG3C52 OG3C51 0.5000 6 0.00 ! NA, sugar OG311 CG3C51 CG3C52 HGA2 0.1950 3 180.00 ! NA, sugar OG3C51 CG3C51 CG3C52 CG3C51 0.00 3 0.00 ! THF, 05/30/06, viv OG3C51 CG3C51 CG3C52 CG3C52 0.00 3 0.00 ! THF, 05/30/06, viv OG3C51 CG3C51 CG3C52 HGA2 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell, thf viv SG311 CG3C51 CG3C52 CG2R53 0.2156 3 0.00 ! 6V1, by ac_aa SG311 CG3C51 CG3C52 CG3C51 0.2965 3 180.00 ! 5CS, by ac_aa SG311 CG3C51 CG3C52 HGA2 0.9529 3 0.00 ! 6V1, by ac_aa FGA1 CG3C51 CG3C52 CG3C51 0.2000 3 0.00 ! from CG3C51 CG3C51 CG3C51 FGA1, PENALTY= 4 4FB FP9 FGA1 CG3C51 CG3C52 NG2S0 0.4765 3 0.00 ! 4FB, by ac_aa FGA1 CG3C51 CG3C52 OG3C51 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 FGA1 CG3C51 CG3C52 HGA2 0.1850 3 0.00 ! FLUROALK fluoro_alkanes HGA1 CG3C51 CG3C52 CG2R51 0.1400 3 0.00 ! pepr, from CG2R51 CG3C52 CG3C52 HGA2, not optimized, yxu, RNA HGA1 CG3C51 CG3C52 CG2R53 0.0000 3 0.00 ! from CG2R53 CG3C52 CG3C52 HGA2, penalty= 4 6V1 SUI HGA1 CG3C51 CG3C52 CG2RC0 0.0000 3 0.00 ! from CG2RC0 CG3C52 CG3C52 HGA2, PENALTY= 4 IGL HGA1 CG3C51 CG3C52 CG3C51 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell, thf, viv HGA1 CG3C51 CG3C52 CG3C52 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell, thf, viv HGA1 CG3C51 CG3C52 CG3C53 0.1900 3 0.00 ! cpea, from CG3C53 CG3C51 CG3C51 HGA1, yxu, RNA HGA1 CG3C51 CG3C52 CG3RC1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars HGA1 CG3C51 CG3C52 NG2S0 0.1400 3 0.00 ! from NG2S0 CG3C52 CG3C52 HGA2, PENALTY= 4 MP8 HZP HYP HGA1 CG3C51 CG3C52 NG3C51 0.00 3 0.00 ! 3POMP, 3-phenoxymethylpyrrolidine; from PRLD etc; kevo HGA1 CG3C51 CG3C52 OG3C51 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell, thf viv HGA1 CG3C51 CG3C52 SG311 0.9678 3 0.00 ! PRS, by ac_aa HGA1 CG3C51 CG3C52 HGA2 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell, thf, viv HGA6 CG3C51 CG3C52 CG3C51 0.1900 3 0.00 ! from CG3C51 CG3C51 CG3C51 HGA6, PENALTY= 4 4FB FP9 HGA6 CG3C51 CG3C52 NG2S0 0.1400 3 0.00 ! from NG2S0 CG3C52 CG3C52 HGA2, PENALTY= 9.1 4FB FP9 HGA6 CG3C51 CG3C52 OG3C51 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell, thf viv HGA6 CG3C51 CG3C52 HGA2 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell, thf, viv CG3C51 CG3C51 CG3C53 CG2R51 0.3400 3 180.00 ! QUG, from cpea, yxu, RNA CG3C51 CG3C51 CG3C53 CG3RC1 0.1500 3 0.00 ! EQG, from CG3C52 CG3C51 CG3C51 CG3RC1, yxu, RNA CG3C51 CG3C51 CG3C53 NG2R61 0.00 3 0.00 ! NA, glycosyl linkage CG3C51 CG3C51 CG3C53 NG3P2 0.1400 3 0.00 ! QUG, from cpea, yxu, RNA CG3C51 CG3C51 CG3C53 OG3C51 0.6000 6 0.00 ! NA, sugar CG3C51 CG3C51 CG3C53 HGA1 0.1950 3 0.00 ! NA, sugar OG301 CG3C51 CG3C53 CG2R51 0.1400 3 0.00 ! MQG, from QUG, yxu, RNA OG301 CG3C51 CG3C53 NG3P2 0.00 3 0.00 ! MQG, from QUG, yxu, RNA OG301 CG3C51 CG3C53 HGA1 0.1950 3 0.00 ! MQG, from OG303 CG3C51 CG3C51 HGA1, yxu, RNA OG311 CG3C51 CG3C53 CG2R51 0.1400 3 0.00 ! QUG, from cpea, yxu, RNA OG311 CG3C51 CG3C53 CG3RC1 0.6000 1 0.00 ! EQG, from CG3RC1 CG3C51 CG3C51 OG311, yxu, RNA OG311 CG3C51 CG3C53 CG3RC1 0.7000 3 0.00 ! EQG, from CG3RC1 CG3C51 CG3C51 OG311, yxu, RNA OG311 CG3C51 CG3C53 NG2R61 0.00 3 0.00 ! NA Adenine and cytosine OG311 CG3C51 CG3C53 NG3P2 0.00 3 0.00 ! QUG, from NG301 CG3C51 CG3C51 OG311, yxu, RNA OG311 CG3C51 CG3C53 OG3C51 0.2000 3 0.00 ! NA, sugar OG311 CG3C51 CG3C53 OG3C51 0.6000 4 180.00 ! NA, sugar OG311 CG3C51 CG3C53 OG3C51 0.3000 5 0.00 ! NA, sugar OG311 CG3C51 CG3C53 OG3C51 0.5000 6 0.00 ! NA, sugar OG311 CG3C51 CG3C53 HGA1 0.1950 3 0.00 ! NA, sugar HGA1 CG3C51 CG3C53 CG2R51 0.1400 3 0.00 ! QUG, from cpea, yxu, RNA HGA1 CG3C51 CG3C53 CG3RC1 0.1500 3 0.00 ! EQG, from CG3RC1 CG3C51 CG3C51 HGA1, yxu, RNA HGA1 CG3C51 CG3C53 NG2R61 0.1950 3 0.00 ! NA nadp/nadph HGA1 CG3C51 CG3C53 NG3P2 0.1400 3 0.00 ! QUG, from cpea, yxu, RNA HGA1 CG3C51 CG3C53 OG3C51 0.1950 3 0.00 ! NA, sugar HGA1 CG3C51 CG3C53 HGA1 0.1950 3 0.00 ! NA, sugar CG311 CG3C51 CG3RC1 CG311 0.1580 3 0.00 ! CA, Cholic Acid, cacha, 02/08 CG311 CG3C51 CG3RC1 CG321 0.0500 3 0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 CG311 CG3C51 CG3RC1 CG331 0.1580 3 0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 CG311 CG3C51 CG3RC1 CG3RC1 0.1580 3 0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 CG321 CG3C51 CG3RC1 CG3C31 2.2000 2 180.00 ! CARBOCY carbocyclic sugars CG321 CG3C51 CG3RC1 CG3C31 4.00 3 0.00 ! CARBOCY carbocyclic sugars CG321 CG3C51 CG3RC1 CG3C31 0.5500 6 180.00 ! CARBOCY carbocyclic sugars CG321 CG3C51 CG3RC1 CG3RC1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG321 CG3C51 CG3RC1 HGA1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG331 CG3C51 CG3RC1 CG321 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG331 CG3C51 CG3RC1 CG331 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG331 CG3C51 CG3RC1 CG3RC1 0.2000 3 0.00 ! PROT alkane update, adm jr., 3/2/92 CG3C51 CG3C51 CG3RC1 CG3C31 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG3C51 CG3C51 CG3RC1 CG3RC1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG3C51 CG3C51 CG3RC1 OG3C31 0.6000 3 0.00 ! EQG, from cpoa, yxu, RNA CG3C51 CG3C51 CG3RC1 OG3C31 0.5000 4 0.00 ! EQG, from cpoa, yxu, RNA CG3C51 CG3C51 CG3RC1 HGA1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG3C52 CG3C51 CG3RC1 CG311 0.0500 3 0.00 ! CA, Cholic Acid, cacha, 02/08 CG3C52 CG3C51 CG3RC1 CG321 2.2000 2 180.00 ! CARBOCY carbocyclic sugars CG3C52 CG3C51 CG3RC1 CG321 4.00 3 0.00 ! CARBOCY carbocyclic sugars CG3C52 CG3C51 CG3RC1 CG321 0.5500 6 180.00 ! CARBOCY carbocyclic sugars CG3C52 CG3C51 CG3RC1 CG331 0.0500 3 0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 CG3C52 CG3C51 CG3RC1 CG3C31 2.2000 2 180.00 ! CARBOCY carbocyclic sugars CG3C52 CG3C51 CG3RC1 CG3C31 4.00 3 0.00 ! CARBOCY carbocyclic sugars CG3C52 CG3C51 CG3RC1 CG3C31 0.5500 6 180.00 ! CARBOCY carbocyclic sugars CG3C52 CG3C51 CG3RC1 CG3C52 0.00 3 0.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol; xxwy CG3C52 CG3C51 CG3RC1 CG3RC1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG3C52 CG3C51 CG3RC1 OG3C31 0.6000 3 0.00 ! cona, from cpoa, yxu, RNA CG3C52 CG3C51 CG3RC1 OG3C31 0.5000 4 0.00 ! cona, from cpoa, yxu, RNA CG3C52 CG3C51 CG3RC1 HGA1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars NG2R51 CG3C51 CG3RC1 CG3C31 0.1500 3 0.00 ! CARBOCY carbocyclic sugars NG2R51 CG3C51 CG3RC1 CG3RC1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars NG2R51 CG3C51 CG3RC1 HGA1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars NG2R61 CG3C51 CG3RC1 CG3C31 0.1500 3 0.00 ! CARBOCY carbocyclic sugars NG2R61 CG3C51 CG3RC1 CG3RC1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars NG2R61 CG3C51 CG3RC1 HGA1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars NG311 CG3C51 CG3RC1 CG3RC1 0.8000 4 180.00 ! 7GNM, yxu, RNA NG311 CG3C51 CG3RC1 CG3RC1 0.5000 6 0.00 ! 7GNM, yxu, RNA NG311 CG3C51 CG3RC1 OG3C31 0.8000 4 180.00 ! 7GNM, yxu, RNA NG311 CG3C51 CG3RC1 OG3C31 0.5000 6 0.00 ! 7GNM, yxu, RNA NG311 CG3C51 CG3RC1 HGA1 0.1950 3 0.00 ! 7GNM, yxu, RNA OG303 CG3C51 CG3RC1 CG3C31 0.4500 2 0.00 ! CARBOCY carbocyclic sugars OG303 CG3C51 CG3RC1 CG3C31 0.8000 3 180.00 ! CARBOCY carbocyclic sugars OG303 CG3C51 CG3RC1 CG3C31 0.2000 4 0.00 ! CARBOCY carbocyclic sugars OG303 CG3C51 CG3RC1 CG3RC1 0.4500 2 0.00 ! CARBOCY carbocyclic sugars OG303 CG3C51 CG3RC1 CG3RC1 0.9000 6 0.00 ! CARBOCY carbocyclic sugars OG303 CG3C51 CG3RC1 HGA1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars OG311 CG3C51 CG3RC1 CG321 0.4500 2 0.00 ! CARBOCY carbocyclic sugars OG311 CG3C51 CG3RC1 CG321 0.8000 3 180.00 ! CARBOCY carbocyclic sugars OG311 CG3C51 CG3RC1 CG321 0.2000 4 0.00 ! CARBOCY carbocyclic sugars OG311 CG3C51 CG3RC1 CG3C31 0.4500 2 0.00 ! CARBOCY carbocyclic sugars OG311 CG3C51 CG3RC1 CG3C31 0.8000 3 180.00 ! CARBOCY carbocyclic sugars OG311 CG3C51 CG3RC1 CG3C31 0.2000 4 0.00 ! CARBOCY carbocyclic sugars OG311 CG3C51 CG3RC1 CG3C52 0.4500 2 0.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol; from CARBOCY; xxwy OG311 CG3C51 CG3RC1 CG3RC1 0.4500 2 0.00 ! CARBOCY carbocyclic sugars OG311 CG3C51 CG3RC1 OG3C31 0.00 4 0.00 ! EQG, yxu, RNA OG311 CG3C51 CG3RC1 HGA1 0.1500 3 0.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol; from CARBOCY; xxwy HGA1 CG3C51 CG3RC1 CG311 0.0500 3 0.00 ! CA, Cholic Acid, cacha, 02/08 HGA1 CG3C51 CG3RC1 CG321 0.1950 3 0.00 ! CARBOCY carbocyclic sugars HGA1 CG3C51 CG3RC1 CG331 0.0500 3 0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 HGA1 CG3C51 CG3RC1 CG3C31 0.1950 3 0.00 ! CARBOCY carbocyclic sugars HGA1 CG3C51 CG3RC1 CG3C52 0.1500 3 0.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol; from CARBOCY; xxwy HGA1 CG3C51 CG3RC1 CG3RC1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars HGA1 CG3C51 CG3RC1 OG3C31 0.3600 3 0.00 ! EQG, from cpoa, yxu, RNA HGA1 CG3C51 CG3RC1 HGA1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG3C51 CG3C51 NG2R51 CG2R51 0.2000 4 0.00 ! NA, glycosyl linkage CG3C51 CG3C51 NG2R51 CG2R53 0.00 3 180.00 ! NA, glycosyl linkage CG3C51 CG3C51 NG2R51 CG2RC0 0.00 3 0.00 ! NA, glycosyl linkage CG3C52 CG3C51 NG2R51 CG2R51 0.2000 4 0.00 ! NA, glycosyl linkage CG3C52 CG3C51 NG2R51 CG2R53 0.00 3 180.00 ! NA, glycosyl linkage CG3C52 CG3C51 NG2R51 CG2RC0 0.00 3 0.00 ! NA, glycosyl linkage CG3RC1 CG3C51 NG2R51 CG2R53 0.5000 1 180.00 ! CARBOCY carbocyclic sugars CG3RC1 CG3C51 NG2R51 CG2RC0 1.1000 1 180.00 ! CARBOCY carbocyclic sugars OG3C51 CG3C51 NG2R51 CG2R51 0.6000 1 180.00 ! NA, glycosyl linkage 0.5 2 -70 removed by kevo OG3C51 CG3C51 NG2R51 CG2R51 0.2000 3 0.00 ! NA, glycosyl linkage 0.5 2 -70 removed by kevo OG3C51 CG3C51 NG2R51 CG2R53 1.1000 1 0.00 ! NA, glycosyl linkage OG3C51 CG3C51 NG2R51 CG2RC0 1.1000 1 180.00 ! NA, glycosyl linkage OG3C51 CG3C51 NG2R51 CG2RC0 0.2000 3 0.00 ! NA, glycosyl linkage HGA1 CG3C51 NG2R51 CG2R51 0.2500 2 180.00 ! NA, glycosyl linkage 0.25 2 180 to compensate for removal of OG3C51 CG3C51 NG2R51 CG2R51 0.5 2 -70 HGA1 CG3C51 NG2R51 CG2R53 0.2500 2 180.00 ! NA, glycosyl linkage 0.25 2 180 to compensate for removal of OG3C51 CG3C51 NG2R51 CG2R51 0.5 2 -70 HGA1 CG3C51 NG2R51 CG2R53 0.1950 3 0.00 ! NA, glycosyl linkage HGA1 CG3C51 NG2R51 CG2RC0 0.2500 2 180.00 ! NA, glycosyl linkage 0.25 2 180 to compensate for removal of OG3C51 CG3C51 NG2R51 CG2R51 0.5 2 -70 CG3C51 CG3C51 NG2R61 CG2R62 0.00 3 180.00 ! NA, glycosyl linkage CG3C51 CG3C51 NG2R61 CG2R63 1.00 3 0.00 ! NA, glycosyl linkage CG3C52 CG3C51 NG2R61 CG2R62 0.00 3 180.00 ! NA, glycosyl linkage CG3C52 CG3C51 NG2R61 CG2R63 1.00 3 0.00 ! NA, glycosyl linkage CG3RC1 CG3C51 NG2R61 CG2R62 0.4000 4 0.00 ! CARBOCY carbocyclic sugars CG3RC1 CG3C51 NG2R61 CG2R63 1.00 3 0.00 ! CARBOCY carbocyclic sugars OG3C51 CG3C51 NG2R61 CG2R62 1.00 1 0.00 ! NA, glycosyl linkage OG3C51 CG3C51 NG2R61 CG2R63 0.00 3 0.00 ! NA, glycosyl linkage HGA1 CG3C51 NG2R61 CG2R62 0.1950 3 0.00 ! NA, glycosyl linkage HGA1 CG3C51 NG2R61 CG2R63 0.1950 3 0.00 ! NA, glycosyl linkage CG2O1 CG3C51 NG2S0 CG2O1 0.8000 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2O1 CG3C51 NG2S0 CG3C52 0.1000 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2O3 CG3C51 NG2S0 CG2O1 0.8000 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2O3 CG3C51 NG2S0 CG3C52 0.1000 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2R51 CG3C51 NG2S0 CG2O1 0.0052 3 0.00 ! 8LJ, by ac_aa CG2R51 CG3C51 NG2S0 CG3C52 1.7479 3 0.00 ! 8LJ, by ac_aa CG3C52 CG3C51 NG2S0 CG2O1 0.8000 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C52 CG3C51 NG2S0 CG3C52 0.1000 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 HGA1 CG3C51 NG2S0 CG2O1 0.8000 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 HGA1 CG3C51 NG2S0 CG3C52 0.1000 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2R53 CG3C51 NG2S1 CG2O1 0.8346 3 0.00 ! SUI, by ac_aa CG2R53 CG3C51 NG2S1 HGP1 0.8774 1 0.00 ! SUI, by ac_aa CG3C52 CG3C51 NG2S1 CG2O1 1.6342 3 0.00 ! SUI, by ac_aa CG3C52 CG3C51 NG2S1 HGP1 0.6160 1 0.00 ! SUI, by ac_aa HGA1 CG3C51 NG2S1 CG2O1 2.0387 3 180.00 ! SUI, by ac_aa HGA1 CG3C51 NG2S1 HGP1 0.2725 3 0.00 ! SUI, by ac_aa CG3C51 CG3C51 NG2S3 PG1 1.5000 1 180.00 ! Questionable THNP parameters ignored CG3C51 CG3C51 NG2S3 PG1 0.6500 2 180.00 ! Questionable THNP parameters ignored CG3C51 CG3C51 NG2S3 PG1 1.00 3 0.00 ! Questionable THNP parameters ignored CG3C51 CG3C51 NG2S3 HGP1 0.3000 1 0.00 ! NABAKB TPHC phosphoramidates CG3C52 CG3C51 NG2S3 PG1 1.5000 1 180.00 ! Questionable TPHC parameters ignored CG3C52 CG3C51 NG2S3 PG1 0.6500 2 180.00 ! Questionable TPHC parameters ignored CG3C52 CG3C51 NG2S3 PG1 1.00 3 0.00 ! Questionable TPHC parameters ignored CG3C52 CG3C51 NG2S3 HGP1 0.3000 1 0.00 ! NABAKB TPHC phosphoramidates HGA1 CG3C51 NG2S3 PG1 0.1500 3 0.00 ! NABAKB TPHC phosphoramidates HGA1 CG3C51 NG2S3 HGP1 0.0100 3 0.00 ! NABAKB TPHC phosphoramidates CG3C51 CG3C51 NG301 CG2D1O 0.00 3 0.00 ! NADH, NDPH; Kenno: reverted to uncommented parameter from par_all27_na.prm CG3C51 CG3C51 NG301 CG2D2O 0.00 3 0.00 ! NADH, NDPH; Kenno: reverted to uncommented parameter from par_all27_na.prm OG3C51 CG3C51 NG301 CG2D1O 0.00 3 0.00 ! NADH, NDPH; Kenno: reverted to "for NADPH" from par_all27_na.prm OG3C51 CG3C51 NG301 CG2D2O 0.00 3 0.00 ! NADH, NDPH; Kenno: reverted to "for NADPH" from par_all27_na.prm HGA1 CG3C51 NG301 CG2D1O 0.1950 3 0.00 ! NADH, NDPH; Kenno: reverted to uncommented parameter from par_all27_na.prm HGA1 CG3C51 NG301 CG2D2O 0.1950 3 0.00 ! NADH, NDPH; Kenno: reverted to uncommented parameter from par_all27_na.prm CG2R51 CG3C51 NG311 CG321 2.00 1 180.00 ! 7GNM, yxu, RNA CG2R51 CG3C51 NG311 CG321 0.7000 3 0.00 ! 7GNM, yxu, RNA CG2R51 CG3C51 NG311 HGPAM1 0.2000 2 0.00 ! 7GNM, yxu, RNA CG3C51 CG3C51 NG311 CG321 2.00 1 180.00 ! 7GNM, from cena, yxu, RNA CG3C51 CG3C51 NG311 CG321 0.7000 3 0.00 ! 7GNM, from cena, yxu, RNA CG3C51 CG3C51 NG311 HGPAM1 0.2000 2 0.00 ! 7GNM, from cena, yxu, RNA CG3C52 CG3C51 NG311 CG321 2.00 1 180.00 ! cena, yxu, RNA CG3C52 CG3C51 NG311 CG321 0.7000 3 0.00 ! cena, yxu, RNA CG3C52 CG3C51 NG311 CG331 2.00 1 180.00 ! cona, yxu, RNA CG3C52 CG3C51 NG311 CG331 0.7000 3 0.00 ! cona, yxu, RNA CG3C52 CG3C51 NG311 HGPAM1 0.2000 2 0.00 ! cena, yxu, RNA CG3RC1 CG3C51 NG311 CG321 0.00 3 0.00 ! 7GNM, from cona, yxu, RNA CG3RC1 CG3C51 NG311 CG331 0.5000 1 180.00 ! cona, yxu, RNA CG3RC1 CG3C51 NG311 CG331 0.7000 3 0.00 ! cona, yxu, RNA CG3RC1 CG3C51 NG311 HGPAM1 0.2000 2 0.00 ! 7GNM, yxu, RNA HGA1 CG3C51 NG311 CG321 0.1950 3 0.00 ! 7GNM, yxu, RNA HGA1 CG3C51 NG311 CG331 0.1950 3 0.00 ! cona, yxu, RNA HGA1 CG3C51 NG311 HGPAM1 0.0100 3 0.00 ! 7GNM, yxu, RNA CG3C51 CG3C51 NG321 HGPAM2 0.3000 3 180.00 ! amines CG3C52 CG3C51 NG321 HGPAM2 0.3000 3 180.00 ! amines HGA1 CG3C51 NG321 HGPAM2 0.0100 3 0.00 ! amines CG2O1 CG3C51 NG3C51 CG321 0.0655 3 180.00 ! PR4, by ac_aa CG2O1 CG3C51 NG3C51 CG331 0.0655 3 180.00 ! from CG2O1 CG3C51 NG3C51 CG321, sm136 CG2O1 CG3C51 NG3C51 CG3C52 0.3742 3 180.00 ! PR4, by ac_aa CG2R51 CG3C51 NG3C51 OG3C51 2.0305 3 180.00 ! 143, by ac_aa CG2R51 CG3C51 NG3C51 HGP1 1.7700 1 180.00 ! from CG2R51 CG3C52 NG3C51 HGP1, PENALTY= 4 143 CG2R51 CG3C51 NG3C51 HGP1 0.7000 3 0.00 ! from CG2R51 CG3C52 NG3C51 HGP1, PENALTY= 4 143 CG3C52 CG3C51 NG3C51 CG321 1.3942 3 0.00 ! PR4, by ac_aa CG3C52 CG3C51 NG3C51 CG331 1.3942 3 0.00 ! from CG3C52 CG3C51 NG3C51 CG321, sm136 CG3C52 CG3C51 NG3C51 CG3C52 0.1800 3 0.00 ! from CG3C52 CG3C52 NG3C51 CG3C52, PENALTY= 4 PR4 CG3C52 CG3C51 NG3C51 OG3C51 1.1026 3 0.00 ! 5CS, by ac_aa CG3C52 CG3C51 NG3C51 HGP1 0.5500 1 0.00 ! from CG3C52 CG3C52 NG3C51 HGP1, penalty= 4 5CS CG3C52 CG3C51 NG3C51 HGP1 0.8500 3 0.00 ! from CG3C52 CG3C52 NG3C51 HGP1, penalty= 4 5CS SG311 CG3C51 NG3C51 OG3C51 2.0366 3 0.00 ! 143, by ac_aa SG311 CG3C51 NG3C51 HGP1 4.7884 1 180.00 ! 143, by ac_aa SG311 CG3C51 NG3C51 HGP1 2.4246 3 180.00 ! 143, by ac_aa HGA1 CG3C51 NG3C51 CG321 0.2602 3 180.00 ! PR4, by ac_aa HGA1 CG3C51 NG3C51 CG331 0.2602 3 180.00 ! from HGA1 CG3C51 NG3C51 CG321, sm136 HGA1 CG3C51 NG3C51 CG3C52 0.0000 3 0.00 ! from HGA2 CG3C52 NG3C51 CG3C52, PENALTY= 4 PR4 HGA1 CG3C51 NG3C51 OG3C51 0.0295 3 0.00 ! 143, by ac_aa HGA1 CG3C51 NG3C51 HGP1 0.0000 3 0.00 ! from HGA2 CG3C52 NG3C51 HGP1, penalty= 4 143 5CS CG3C52 CG3C51 OG301 CG311 0.2000 1 180.00 ! pepr, yxu, RNA CG3C52 CG3C51 OG301 CG311 0.3000 3 0.00 ! pepr, yxu, RNA CG3C52 CG3C51 OG301 CG331 0.1000 1 180.00 ! THF2, THF-2'OMe c-C2'-OM-cm, from Nucl. Acids, ed CG3C52 CG3C51 OG301 CG331 1.6500 2 180.00 ! THF2, THF-2'OMe c-C2'-OM-cm, from Nucl. Acids, ed CG3C52 CG3C51 OG301 CG331 0.4500 3 0.00 ! THF2, THF-2'OMe c-C2'-OM-cm, from Nucl. Acids, ed CG3C52 CG3C51 OG301 CG3C51 0.3000 1 180.00 ! rbrb, yxu, RNA CG3C52 CG3C51 OG301 CG3C51 0.8000 2 180.00 ! rbrb, yxu, RNA OG3C51 CG3C51 OG301 CG3C51 0.6000 2 0.00 ! rbrb, yxu, RNA OG3C51 CG3C51 OG301 CG3C51 0.2000 3 0.00 ! rbrb, yxu, RNA HGA1 CG3C51 OG301 CG311 0.5000 1 0.00 ! pepr, yxu, RNA HGA1 CG3C51 OG301 CG311 0.6000 3 180.00 ! pepr, yxu, RNA HGA1 CG3C51 OG301 CG331 0.6000 1 0.00 ! THF2, THF-2'OMe h-C2'-OM-cm, from Nucl. Acids, ed HGA1 CG3C51 OG301 CG331 1.8000 2 180.00 ! THF2, THF-2'OMe h-C2'-OM-cm, from Nucl. Acids, ed HGA1 CG3C51 OG301 CG331 0.4800 3 0.00 ! THF2, THF-2'OMe h-C2'-OM-cm, from Nucl. Acids, ed HGA1 CG3C51 OG301 CG3C51 0.3000 1 0.00 ! rbrb, yxu, RNA HGA1 CG3C51 OG301 CG3C51 0.8000 2 180.00 ! rbrb, yxu, RNA CG3C51 CG3C51 OG303 PG1 2.5000 1 180.00 ! reverted to NA, sugar by kevo CG3C51 CG3C51 OG303 PG2 2.5000 1 180.00 ! reverted to NA, sugar by kevo CG3C52 CG3C51 OG303 PG1 2.5000 1 180.00 ! NA, sugar ! verified by kevo CG3C52 CG3C51 OG303 PG2 2.5000 1 180.00 ! NA, sugar ! verified by kevo CG3RC1 CG3C51 OG303 PG1 2.4000 1 180.00 ! CARBOCY carbocyclic sugars CG3RC1 CG3C51 OG303 PG1 0.4000 2 180.00 ! CARBOCY carbocyclic sugars CG3RC1 CG3C51 OG303 PG1 1.5000 3 180.00 ! CARBOCY carbocyclic sugars ! phase adjusted for CGenFF by kevo HGA1 CG3C51 OG303 PG1 0.00 3 0.00 ! NA, sugar ! verified by kevo HGA1 CG3C51 OG303 PG2 0.00 3 0.00 ! NA, sugar ! verified by kevo CG2R51 CG3C51 OG311 HGP1 0.1500 1 0.00 ! QUG, yxu, RNA CG2R51 CG3C51 OG311 HGP1 1.1000 2 0.00 ! QUG, yxu, RNA CG2R51 CG3C51 OG311 HGP1 0.6500 3 0.00 ! QUG, yxu, RNA CG3C51 CG3C51 OG311 HGP1 0.2900 1 0.00 ! Team sugar, CC3151 CC3152 OC311 HCP1 CG3C51 CG3C51 OG311 HGP1 0.6200 2 0.00 ! Team sugar, CC3151 CC3152 OC311 HCP1 CG3C51 CG3C51 OG311 HGP1 0.0500 3 0.00 ! Team sugar, CC3151 CC3152 OC311 HCP1 CG3C52 CG3C51 OG311 HGP1 0.2900 1 0.00 ! Team sugar, CC3251 CC3152 OC311 HCP1 CG3C52 CG3C51 OG311 HGP1 0.6200 2 0.00 ! Team sugar, CC3251 CC3152 OC311 HCP1 CG3C52 CG3C51 OG311 HGP1 0.0500 3 0.00 ! Team sugar, CC3251 CC3152 OC311 HCP1 CG3C53 CG3C51 OG311 HGP1 0.2900 1 0.00 ! Team sugar, CC3151 CC3152 OC311 HCP1 CG3C53 CG3C51 OG311 HGP1 0.6200 2 0.00 ! Team sugar, CC3151 CC3152 OC311 HCP1 CG3C53 CG3C51 OG311 HGP1 0.0500 3 0.00 ! Team sugar, CC3151 CC3152 OC311 HCP1 CG3RC1 CG3C51 OG311 HGP1 1.5000 1 0.00 ! CARBOCY carbocyclic sugars CG3RC1 CG3C51 OG311 HGP1 0.3000 2 180.00 ! CARBOCY carbocyclic sugars CG3RC1 CG3C51 OG311 HGP1 0.3200 3 0.00 ! CARBOCY carbocyclic sugars; Kenno: empirically corrected for HGA1 CG3C51 OG311 HGP1 from Team sugar ==> re-evaluate. HGA1 CG3C51 OG311 HGP1 0.1800 3 0.00 ! Team sugar, HCP1 OC311 CC3151 HCA1 CG314 CG3C51 OG3C51 NG3C51 0.0375 3 0.00 ! 5CS, by ac_aa CG321 CG3C51 OG3C51 CG3C51 0.3000 3 0.00 ! THF, 05/30/06, viv CG321 CG3C51 OG3C51 CG3C52 0.3000 3 0.00 ! THF, 05/30/06, viv CG321 CG3C51 OG3C51 CG3C53 0.8000 3 0.00 ! NA, sugar CG331 CG3C51 OG3C51 CG3C51 0.3000 3 0.00 ! THF, 05/30/06, viv CG331 CG3C51 OG3C51 CG3C52 0.3000 3 0.00 ! THF, 05/30/06, viv CG3C51 CG3C51 OG3C51 CG3C51 0.5000 3 0.00 ! THF, 05/30/06, viv CG3C51 CG3C51 OG3C51 CG3C52 0.5000 3 0.00 ! THF, 05/30/06, viv CG3C51 CG3C51 OG3C51 CG3C53 0.00 6 0.00 ! NA, sugar CG3C52 CG3C51 OG3C51 CG3C51 0.5000 3 0.00 ! THF, 05/30/06, viv CG3C52 CG3C51 OG3C51 CG3C52 0.5000 3 0.00 ! THF, 05/30/06, viv CG3C52 CG3C51 OG3C51 NG3C51 0.0358 3 0.00 ! 5CS, by ac_aa NG2R51 CG3C51 OG3C51 CG3C51 0.00 3 0.00 ! NA, sugar NG2R51 CG3C51 OG3C51 CG3C52 0.00 3 0.00 ! NA, glycosyl linkage NG2R61 CG3C51 OG3C51 CG3C51 0.00 3 0.00 ! NA, glycosyl linkage NG2R61 CG3C51 OG3C51 CG3C52 0.00 3 0.00 ! NA, glycosyl linkage NG301 CG3C51 OG3C51 CG3C51 0.00 3 0.00 ! NADH, NDPH; Kenno: reverted to uncommented parameter from par_all27_na.prm OG301 CG3C51 OG3C51 CG3C51 3.2000 2 0.00 ! rbrb, yxu, RNA OG301 CG3C51 OG3C51 CG3C51 1.9000 3 0.00 ! rbrb, yxu, RNA OG301 CG3C51 OG3C51 CG3C51 1.00 4 180.00 ! rbrb, yxu, RNA OG301 CG3C51 OG3C51 CG3C52 3.2000 2 0.00 ! rbrb, yxu, RNA OG301 CG3C51 OG3C51 CG3C52 1.9000 3 0.00 ! rbrb, yxu, RNA OG301 CG3C51 OG3C51 CG3C52 1.00 4 180.00 ! rbrb, yxu, RNA SG311 CG3C51 OG3C51 CG3C51 0.3902 3 0.00 ! FZN, by ac_aa HGA1 CG3C51 OG3C51 CG3C51 0.3000 3 0.00 ! THF, 05/30/06, viv HGA1 CG3C51 OG3C51 CG3C52 0.3000 3 0.00 ! THF, 05/30/06, viv HGA1 CG3C51 OG3C51 CG3C53 0.1950 3 0.00 ! NA, sugar HGA1 CG3C51 OG3C51 NG3C51 0.2850 3 0.00 ! 5CS, by ac_aa CG2R51 CG3C51 SG311 CG321 0.9897 1 180.00 ! 143, by ac_aa CG2R51 CG3C51 SG311 CG321 0.3931 3 0.00 ! 143, by ac_aa CG2R53 CG3C51 SG311 CG321 0.4791 1 180.00 ! 6V1, by ac_aa CG2R53 CG3C51 SG311 CG321 0.3728 3 0.00 ! 6V1, by ac_aa CG3C51 CG3C51 SG311 CG2D1O 0.5638 1 180.00 ! FZN, by ac_aa CG3C51 CG3C51 SG311 CG2D1O 0.3488 3 0.00 ! FZN, by ac_aa CG3C51 CG3C51 SG311 CG2D2O 0.5638 1 180.00 ! FZN, by ac_aa CG3C51 CG3C51 SG311 CG2D2O 0.3488 3 0.00 ! FZN, by ac_aa CG3C52 CG3C51 SG311 CG321 0.1735 1 0.00 ! 6V1, by ac_aa CG3C52 CG3C51 SG311 CG321 0.3035 3 0.00 ! 6V1, by ac_aa NG3C51 CG3C51 SG311 CG321 1.2110 1 180.00 ! 143, by ac_aa NG3C51 CG3C51 SG311 CG321 1.6494 2 0.00 ! 143, by ac_aa NG3C51 CG3C51 SG311 CG321 0.8779 3 180.00 ! 143, by ac_aa OG3C51 CG3C51 SG311 CG2D1O 0.2223 1 0.00 ! FZN, by ac_aa OG3C51 CG3C51 SG311 CG2D1O 0.9446 3 0.00 ! FZN, by ac_aa OG3C51 CG3C51 SG311 CG2D2O 0.2223 1 0.00 ! FZN, by ac_aa OG3C51 CG3C51 SG311 CG2D2O 0.9446 3 0.00 ! FZN, by ac_aa HGA1 CG3C51 SG311 CG2D1O 0.6188 3 180.00 ! FZN, by ac_aa HGA1 CG3C51 SG311 CG2D2O 0.6188 3 180.00 ! FZN, by ac_aa HGA1 CG3C51 SG311 CG321 0.6020 3 0.00 ! 6V1, by ac_aa CG2R51 CG3C52 CG3C52 CG3C51 0.3400 3 180.00 ! cena, from CG2R53 CG3C52 CG3C52 CG3C52, yxu, RNA CG2R51 CG3C52 CG3C52 CG3C52 3.7000 3 180.00 ! CYPE, cyclopentene, abar & rima CG2R51 CG3C52 CG3C52 CG3C52 2.2500 4 0.00 ! CYPE, cyclopentene, abar & rima CG2R51 CG3C52 CG3C52 CG3C52 0.2300 6 180.00 ! CYPE, cyclopentene, abar & rima CG2R51 CG3C52 CG3C52 CG3C53 0.3400 3 180.00 ! cpea, from CG2R53 CG3C52 CG3C52 CG3C52, yxu, RNA CG2R51 CG3C52 CG3C52 NG3C51 1.7000 3 0.00 ! 2PRL, 2-pyrroline, kevo CG2R51 CG3C52 CG3C52 OG3C51 0.2500 3 180.00 ! 2DHF, 2,3-dihydrofuran, kevo CG2R51 CG3C52 CG3C52 HGA2 0.1400 3 0.00 ! 2PRL, 2-pyrroline, kevo CG2R52 CG3C52 CG3C52 NG3C51 0.00 3 0.00 ! 0 2PRZ, 2-pyrazoline, kevo CG2R52 CG3C52 CG3C52 HGA2 1.00 3 0.00 ! 2PRZ, 2-pyrazoline, kevo CG2R53 CG3C52 CG3C52 CG3C52 0.3400 3 180.00 ! 2PDO, 2-pyrrolidinone, kevo CG2R53 CG3C52 CG3C52 HGA2 0.00 3 0.00 ! 2PDO, 2-pyrrolidinone, kevo CG2RC0 CG3C52 CG3C52 NG3C51 2.4800 3 0.00 ! INDI, indoline, kevo CG2RC0 CG3C52 CG3C52 HGA2 0.00 3 0.00 ! INDI, indoline, kevo CG3C50 CG3C52 CG3C52 CG3C52 0.4100 3 180.00 ! from CG3C51 CG3C52 CG3C52 CG3C52, PENALTY= 0.8 PXU CG3C50 CG3C52 CG3C52 HGA2 0.1900 3 0.00 ! from CG3C51 CG3C52 CG3C52 HGA2, PENALTY= 0.8 PXU CG3C51 CG3C52 CG3C52 CG3C51 0.4100 3 180.00 ! cpen, cyclopentane, viv 10/4/05 CG3C51 CG3C52 CG3C52 CG3C52 0.4100 3 180.00 ! cpen, cyclopentane, viv 10/4/05 CG3C51 CG3C52 CG3C52 CG3RC1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG3C51 CG3C52 CG3C52 NG3C51 0.6900 3 0.00 ! 3POMP, 3-phenoxymethylpyrrolidine; from PRLD etc; kevo CG3C51 CG3C52 CG3C52 OG3C51 0.00 3 0.00 ! THF, 05/30/06, viv CG3C51 CG3C52 CG3C52 HGA2 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell, thf, viv CG3C52 CG3C52 CG3C52 CG3C52 0.4100 3 180.00 ! cpen, cyclopentane, viv 10/4/05 CG3C52 CG3C52 CG3C52 CG3RC1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG3C52 CG3C52 CG3C52 NG2R53 2.1300 3 0.00 ! 2PDO, 2-pyrrolidinone, kevo CG3C52 CG3C52 CG3C52 NG2S0 0.1400 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C52 CG3C52 CG3C52 NG3C51 0.6900 3 0.00 ! PRLD, pyrrolidine fit_dihedral run 31, kevo CG3C52 CG3C52 CG3C52 OG3C51 0.00 3 0.00 ! THF, 05/30/06, viv CG3C52 CG3C52 CG3C52 HGA2 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell, thf, viv CG3C53 CG3C52 CG3C52 CG3C54 0.1600 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C53 CG3C52 CG3C52 CG3RC1 0.4000 6 0.00 ! cpoa, from CG3C51 CG3C51 CG3C51 CG3C53, yxu, RNA CG3C53 CG3C52 CG3C52 HGA2 0.1600 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C54 CG3C52 CG3C52 CG3C54 0.3700 3 180.00 ! 0.8 3 180 ! 0.15 3 0 PRLP, pyrrolidine.H+, kevo CG3C54 CG3C52 CG3C52 CG3C54 0.0300 6 180.00 ! 0.31 6 0 ! 0.10 6 0 PRLP, pyrrolidine.H+, kevo CG3C54 CG3C52 CG3C52 NG3C51 0.0400 3 0.00 ! PRZP, Pyrazolidine.H+, fit_dihedral run 14, kevo CG3C54 CG3C52 CG3C52 HGA2 0.1600 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3RC1 CG3C52 CG3C52 CG3RC1 0.2100 3 180.00 ! NORB, Norbornane, kevo CG3RC1 CG3C52 CG3C52 OG3C51 0.00 3 0.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol; from THF; xxwy CG3RC1 CG3C52 CG3C52 HGA2 0.1950 3 0.00 ! LIPID alkanes NG2R50 CG3C52 CG3C52 NG3C51 1.00 3 0.00 ! 0 2IMI, 2-imidazoline ! 1a,1,NCCN+, kevo NG2R50 CG3C52 CG3C52 HGA2 0.3000 3 0.00 ! 2IMI, 2-imidazoline, kevo NG2R53 CG3C52 CG3C52 HGA2 0.00 3 180.00 ! 2PDO, 2-pyrrolidinone, kevo NG2S0 CG3C52 CG3C52 HGA2 0.1400 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG3C51 CG3C52 CG3C52 HGA2 0.00 3 0.00 ! 2PRL, 2-pyrroline; 2IMI, 2-imidazoline, kevo OG3C51 CG3C52 CG3C52 OG3C51 0.2600 3 0.0 ! DIOL, 1,3-Dioxolane fit_dihedral, erh OG3C51 CG3C52 CG3C52 HGA2 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell, thf viv HGA2 CG3C52 CG3C52 HGA2 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell, thf, viv CG3C51 CG3C52 CG3C53 CG2R51 0.3400 3 180.00 ! cpea, yxu, RNA CG3C51 CG3C52 CG3C53 NG3P3 0.1400 3 0.00 ! cpea, yxu, RNA CG3C51 CG3C52 CG3C53 HGA1 0.1400 3 0.00 ! cpea, from CG3C52 CG3C52 CG3C53 HGA1, yxu, RNA CG3C52 CG3C52 CG3C53 CG2O1 0.1400 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C52 CG3C52 CG3C53 CG2O3 0.1400 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C52 CG3C52 CG3C53 CG2R51 0.3400 3 180.00 ! cpea, from CG2R53 CG3C52 CG3C52 CG3C52, yxu, RNA CG3C52 CG3C52 CG3C53 CG3RC1 0.1500 3 0.00 ! cpoa, from CG3RC1 CG3C51 CG3C52 CG3C52, yxu, RNA CG3C52 CG3C52 CG3C53 NG3P2 0.1400 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C52 CG3C52 CG3C53 NG3P3 0.1400 3 0.00 ! cpoa, from CG3C52 CG3C52 CG3C53 NG3P2, yxu, RNA CG3C52 CG3C52 CG3C53 HGA1 0.1400 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 HGA2 CG3C52 CG3C53 CG2O1 0.1400 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 HGA2 CG3C52 CG3C53 CG2O3 0.1400 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 HGA2 CG3C52 CG3C53 CG2R51 0.1400 3 0.00 ! cpea, from from CG2R51 CG3C52 CG3C52 HGA2, yxu, RNA HGA2 CG3C52 CG3C53 CG3RC1 0.1500 3 0.00 ! cpoa, from CG3RC1 CG3C51 CG3C52 HGA2, yxu, RNA HGA2 CG3C52 CG3C53 NG3P2 0.1400 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 HGA2 CG3C52 CG3C53 NG3P3 0.1400 3 0.00 ! cpea, from from HGA2 CG3C52 CG3C53 NG3P2, yxu, RNA HGA2 CG3C52 CG3C53 HGA1 0.1400 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2R51 CG3C52 CG3C54 NG3P2 0.6000 3 180.00 ! 0.5 0.4 2PRP, 2-pyrroline.H+, kevo CG2R51 CG3C52 CG3C54 HGA2 0.1400 3 0.00 ! 2PRL, 2-pyrroline, kevo CG3C52 CG3C52 CG3C54 NG3P2 0.1400 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C52 CG3C52 CG3C54 HGA2 0.1400 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG3C51 CG3C52 CG3C54 NG3P2 0.4900 3 0.00 ! IMDP, imidazolidine fit_dihedral, erh NG3C51 CG3C52 CG3C54 HGA2 0.3700 3 180.00 ! IMDP, imidazolidine fit_dihedral, erh HGA2 CG3C52 CG3C54 NG3P2 0.1400 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 HGA2 CG3C52 CG3C54 HGA2 0.1400 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C51 CG3C52 CG3RC1 CG3C31 4.00 3 0.00 ! CARBOCY carbocyclic sugars CG3C51 CG3C52 CG3RC1 CG3RC1 1.7500 3 0.00 ! CARBOCY carbocyclic sugars CG3C51 CG3C52 CG3RC1 HGA1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG3C52 CG3C52 CG3RC1 CG311 0.1000 3 0.00 ! CA, Cholic Acid, cacha, 02/08 CG3C52 CG3C52 CG3RC1 CG311 0.5000 4 0.00 ! CA, Cholic Acid, cacha, 02/08 CG3C52 CG3C52 CG3RC1 CG321 0.2000 3 0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 CG3C52 CG3C52 CG3RC1 CG3C31 2.2000 2 180.00 ! CARBOCY carbocyclic sugars CG3C52 CG3C52 CG3RC1 CG3C31 4.00 3 0.00 ! CARBOCY carbocyclic sugars CG3C52 CG3C52 CG3RC1 CG3C31 0.5500 6 180.00 ! CARBOCY carbocyclic sugars CG3C52 CG3C52 CG3RC1 CG3C51 0.00 3 0.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol; from NORB; xxwy CG3C52 CG3C52 CG3RC1 CG3C52 0.00 3 0.00 ! NORB, Norbornane, kevo CG3C52 CG3C52 CG3RC1 CG3RC1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG3C52 CG3C52 CG3RC1 NG2R51 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG3C52 CG3C52 CG3RC1 NG2R61 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG3C52 CG3C52 CG3RC1 OG3C31 0.6000 3 0.00 ! cpoa, yxu, RNA CG3C52 CG3C52 CG3RC1 OG3C31 0.5000 4 0.00 ! cpoa, yxu, RNA CG3C52 CG3C52 CG3RC1 HGA1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG3RC1 CG3C52 CG3RC1 CG3C52 0.00 3 0.00 ! NORB, Norbornane, kevo CG3RC1 CG3C52 CG3RC1 HGA1 0.00 3 0.00 ! NORB, Norbornane, kevo HGA2 CG3C52 CG3RC1 CG311 0.1950 3 0.00 ! CA, Cholic Acid, cacha, 02/08 HGA2 CG3C52 CG3RC1 CG321 0.1950 1 0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 HGA2 CG3C52 CG3RC1 CG3C31 0.1950 3 0.00 ! CARBOCY carbocyclic sugars HGA2 CG3C52 CG3RC1 CG3C51 0.00 3 0.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol; from NORB; xxwy HGA2 CG3C52 CG3RC1 CG3C52 0.00 3 0.00 ! NORB, Norbornane, kevo HGA2 CG3C52 CG3RC1 CG3RC1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars HGA2 CG3C52 CG3RC1 NG2R51 0.1500 3 0.00 ! CARBOCY carbocyclic sugars HGA2 CG3C52 CG3RC1 NG2R61 0.1500 3 0.00 ! CARBOCY carbocyclic sugars HGA2 CG3C52 CG3RC1 OG3C31 0.3600 3 0.00 ! cpoa, yxu, RNA HGA2 CG3C52 CG3RC1 HGA1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG2R51 CG3C52 NG2R50 CG2R52 2.00 2 180.00 ! 2HPR, 2H-pyrrole !???, kevo CG3C52 CG3C52 NG2R50 CG2R53 1.9000 3 180.00 ! 2.0 2IMI, 2-imidazoline -1a, kevo HGA2 CG3C52 NG2R50 CG2R52 0.00 3 0.00 !x 2HPR, 2H-pyrrole !x, kevo HGA2 CG3C52 NG2R50 CG2R53 0.6000 3 0.00 ! 2IMI, 2-imidazoline, kevo CG3C52 CG3C52 NG2R53 CG2R53 2.3100 3 180.00 ! 2PDO, 2-pyrrolidinone, kevo CG3C52 CG3C52 NG2R53 HGP1 0.7600 3 0.00 ! 2PDO, 2-pyrrolidinone, kevo HGA2 CG3C52 NG2R53 CG2R53 0.00 3 0.00 ! 2PDO, 2-pyrrolidinone, kevo HGA2 CG3C52 NG2R53 HGP1 0.00 3 180.00 != 2PDO, 2-pyrrolidinone, kevo CG2R51 CG3C52 NG2S0 CG2O1 0.0076 3 0.00 ! 8LJ, by ac_aa CG2R51 CG3C52 NG2S0 CG3C51 0.1000 3 0.00 ! 8LJ, by ac_aa CG3C51 CG3C52 NG2S0 CG2O1 0.2653 3 180.00 ! 4FB, by ac_aa CG3C51 CG3C52 NG2S0 CG3C51 0.1000 3 0.00 ! from CG3C52 CG3C52 NG2S0 CG3C51, PENALTY= 0.4 MP8 4FB HZP HYP FP9 CG3C52 CG3C52 NG2S0 CG2O1 0.00 3 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C52 CG3C52 NG2S0 CG3C50 0.1000 3 0.00 ! from CG3C52 CG3C52 NG2S0 CG3C51, PENALTY= 0.8 PXU CG3C52 CG3C52 NG2S0 CG3C51 0.1000 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 SG311 CG3C52 NG2S0 CG2O1 0.0113 3 180.00 ! PRS, by ac_aa SG311 CG3C52 NG2S0 CG3C51 0.0317 3 0.00 ! PRS, by ac_aa HGA2 CG3C52 NG2S0 CG2O1 0.00 3 180.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 HGA2 CG3C52 NG2S0 CG3C50 0.1000 3 0.00 ! from HGA2 CG3C52 NG2S0 CG3C51, PENALTY= 0.8 PXU HGA2 CG3C52 NG2S0 CG3C51 0.1000 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2R51 CG3C52 NG3C51 CG3C52 2.0500 3 180.00 ! 2.05 2.02 2.05 1.4 1.38 3PRL, 3-pyrroline, kevo CG2R51 CG3C52 NG3C51 OG312 3.6216 3 180.00 ! from CG2R51 CG3C50 NG3C51 OG312, R1A CG2R51 CG3C52 NG3C51 OG3C51 8.0782 3 180.00 ! 143, by ac_aa CG2R51 CG3C52 NG3C51 HGP1 1.7700 1 180.00 ! 1.77 1.60 1.0 *new* 3PRL, 3-pyrroline, kevo CG2R51 CG3C52 NG3C51 HGP1 0.7000 3 0.00 ! 0.70 0.75 0.5 1.10 3PRL, 3-pyrroline, kevo CG3C51 CG3C52 NG3C51 CG3C52 0.1800 3 0.00 ! 3POMP, 3-phenoxymethylpyrrolidine; from PRLD etc; kevo CG3C51 CG3C52 NG3C51 HGP1 0.5500 1 0.00 ! 3POMP, 3-phenoxymethylpyrrolidine; from PRLD etc; kevo CG3C51 CG3C52 NG3C51 HGP1 0.8500 3 0.00 ! 3POMP, 3-phenoxymethylpyrrolidine; from PRLD etc; kevo CG3C52 CG3C52 NG3C51 CG2R51 0.0500 3 180.00 ! 2PRL, 2-pyrroline, kevo CG3C52 CG3C52 NG3C51 CG2R53 1.9000 3 180.00 ! 1.6 ! 2.5 1.5 2IMI, 2-imidazoline -1a, kevo CG3C52 CG3C52 NG3C51 CG2RC0 1.4500 3 180.00 ! INDI, indoline, kevo CG3C52 CG3C52 NG3C51 CG321 1.0194 3 0.00 ! PR4, by ac_aa CG3C52 CG3C52 NG3C51 CG331 1.0194 3 0.00 ! from CG3C52 CG3C52 NG3C51 CG321, sm136 CG3C52 CG3C52 NG3C51 CG3C51 0.1800 3 0.00 ! from CG3C52 CG3C52 NG3C51 CG3C52, PENALTY= 0.4 PR4 CG3C52 CG3C52 NG3C51 CG3C52 0.1800 3 0.00 ! PRLD, pyrrolidine fit_dihedral run 31, kevo CG3C52 CG3C52 NG3C51 NG2R50 2.8000 3 180.00 ! 2.9 2PRZ, 2-pyrazoline, kevo CG3C52 CG3C52 NG3C51 NG3P2 0.9000 3 0.00 ! PRZP, Pyrazolidine.H+, fit_dihedral run 14, kevo CG3C52 CG3C52 NG3C51 HGP1 0.5500 1 0.00 ! PRLD, pyrrolidine fit_dihedral run 31, kevo CG3C52 CG3C52 NG3C51 HGP1 0.8500 3 0.00 ! PRLD, pyrrolidine fit_dihedral run 31, kevo CG3C54 CG3C52 NG3C51 CG3C54 1.5800 3 180.00 ! IMDP, imidazolidine fit_dihedral, erh CG3C54 CG3C52 NG3C51 HGP1 1.6500 1 0.00 ! IMDP, imidazolidine fit_dihedral, erh CG3C54 CG3C52 NG3C51 HGP1 0.7400 3 0.00 ! IMDP, imidazolidine fit_dihedral, erh HGA2 CG3C52 NG3C51 CG2R51 0.00 3 0.00 ! 2PRL, 2-pyrroline, kevo HGA2 CG3C52 NG3C51 CG2R53 0.1000 3 0.00 ! 2IMI, 2-imidazoline, kevo HGA2 CG3C52 NG3C51 CG2RC0 0.00 3 0.00 ! INDI, indoline, kevo HGA2 CG3C52 NG3C51 CG321 0.0963 3 0.00 ! PR4, by ac_aa HGA2 CG3C52 NG3C51 CG331 0.0963 3 0.00 ! from HGA2 CG3C52 NG3C51 CG321, sm136 HGA2 CG3C52 NG3C51 CG3C51 0.0000 3 0.00 ! from HGA2 CG3C52 NG3C51 CG3C52, PENALTY= 0.4 PR4 HGA2 CG3C52 NG3C51 CG3C52 0.00 3 0.00 ! 3PRL, 3-pyrroline, kevo HGA2 CG3C52 NG3C51 CG3C54 0.4800 3 0.00 ! IMDP, imidazolidine fit_dihedral, erh HGA2 CG3C52 NG3C51 NG2R50 0.3000 3 0.00 ! 2PRZ, 2-pyrazoline, kevo HGA2 CG3C52 NG3C51 NG3P2 0.00 3 0.00 ! PRZP, Pyrazolidine.H+, kevo HGA2 CG3C52 NG3C51 OG312 3.5856 3 0.00 ! R1A, by ac_aa1 HGA2 CG3C52 NG3C51 OG3C51 2.1238 3 0.00 ! 143, by ac_aa HGA2 CG3C52 NG3C51 HGP1 0.00 3 0.00 ! 2PRL, 2-pyrroline, kevo CG2R51 CG3C52 OG3C51 CG2R53 0.3100 1 180.00 ! B2FO, 5H-furan-2-one, ctsai CG2R51 CG3C52 OG3C51 CG2R53 0.2800 6 0.00 ! B2FO, 5H-furan-2-one, ctsai CG2RC0 CG3C52 OG3C51 BG201 2.4963 2 180.00 ! BICB,BINB Boronic acid, sr CG3C51 CG3C52 OG3C51 CG3C51 0.5000 3 0.00 ! THF, 05/30/06, viv CG3C51 CG3C52 OG3C51 CG3C52 0.5000 3 0.00 ! THF, 05/30/06, viv CG3C51 CG3C52 OG3C51 CG3RC1 0.5000 3 0.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol; from THF; xxwy CG3C52 CG3C52 OG3C51 CG2R51 0.7300 3 0.00 ! 2DHF, 2,3-dihydrofuran, kevo CG3C52 CG3C52 OG3C51 CG2R53 2.2200 2 0.00 ! GBL, Gamma-butyrolactone, ctsai CG3C52 CG3C52 OG3C51 CG3C51 0.5000 3 0.00 ! THF, 05/30/06, viv CG3C52 CG3C52 OG3C51 CG3C52 0.5000 3 0.00 ! THF, 05/30/06, viv CG3C52 CG3C52 OG3C51 CG3RC1 0.5000 3 0.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol; from THF; xxwy OG3C51 CG3C52 OG3C51 CG2RC0 0.5000 3 0.00 !0.3 ZDOL, 1,3-benzodioxole; from THF, tetrahydofuran; kevo OG3C51 CG3C52 OG3C51 CG3C52 1.6500 3 180.00 ! DIOL, 1,3-Dioxolane fit_dihedral, erh HGA2 CG3C52 OG3C51 CG2R51 0.00 3 0.00 ! 2DHF, 2,3-dihydrofuran, kevo HGA2 CG3C52 OG3C51 CG2R53 0.00 3 0.00 ! GBL, from HGA2 CG3C52 OG3C51 CG2R51, ctsai HGA2 CG3C52 OG3C51 CG2RC0 0.3000 3 0.00 ! ZDOL, 1,3-benzodioxole; from THF, tetrahydofuran; kevo HGA2 CG3C52 OG3C51 CG3C51 0.3000 3 0.00 ! THF, 05/30/06, viv HGA2 CG3C52 OG3C51 CG3C52 0.3000 3 0.00 ! THF, 05/30/06, viv HGA2 CG3C52 OG3C51 CG3RC1 0.3000 3 0.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol; from THF; xxwy HGA2 CG3C52 OG3C51 BG201 0.3498 3 180.00 ! BICB,BINB Boronic acid, sr CG3C51 CG3C52 SG311 CG3C52 0.1718 1 180.00 ! PRS, by ac_aa CG3C51 CG3C52 SG311 CG3C52 0.3700 3 0.00 ! PRS, by ac_aa NG2S0 CG3C52 SG311 CG3C52 3.5332 1 180.00 ! PRS, by ac_aa NG2S0 CG3C52 SG311 CG3C52 0.6465 3 0.00 ! PRS, by ac_aa HGA2 CG3C52 SG311 CG3C52 0.2771 3 0.00 ! PRS, by ac_aa CG3C51 CG3C53 CG3RC1 CG3RC1 0.1500 3 0.00 ! EQG, from cpoa, yxu, RNA CG3C51 CG3C53 CG3RC1 OG3C31 0.6000 3 0.00 ! EQG, from cpoa, yxu, RNA CG3C51 CG3C53 CG3RC1 OG3C31 0.5000 4 0.00 ! EQG, from cpoa, yxu, RNA CG3C51 CG3C53 CG3RC1 HGA1 0.1500 3 0.00 ! EQG, from cpoa, yxu, RNA CG3C52 CG3C53 CG3RC1 CG3RC1 0.1500 3 0.00 ! cpoa, yxu, RNA CG3C52 CG3C53 CG3RC1 OG3C31 0.6000 3 0.00 ! cpoa, yxu, RNA CG3C52 CG3C53 CG3RC1 OG3C31 0.5000 4 0.00 ! cpoa, yxu, RNA CG3C52 CG3C53 CG3RC1 HGA1 0.1500 3 0.00 ! cpoa, yxu, RNA NG3P2 CG3C53 CG3RC1 CG3RC1 0.9000 2 0.00 ! EQG, from cpoa, yxu, RNA NG3P2 CG3C53 CG3RC1 CG3RC1 0.7000 3 0.00 ! EQG, from cpoa, yxu, RNA NG3P2 CG3C53 CG3RC1 OG3C31 0.5000 4 180.00 ! EQG, from cpoa, yxu, RNA NG3P2 CG3C53 CG3RC1 HGA1 0.2500 3 0.00 ! EQG, from cpoa, yxu, RNA NG3P3 CG3C53 CG3RC1 CG3RC1 0.9000 2 0.00 ! cpoa, yxu, RNA NG3P3 CG3C53 CG3RC1 CG3RC1 0.7000 3 0.00 ! cpoa, yxu, RNA NG3P3 CG3C53 CG3RC1 OG3C31 0.5000 4 180.00 ! cpoa, yxu, RNA NG3P3 CG3C53 CG3RC1 HGA1 0.2500 3 0.00 ! cpoa, yxu, RNA HGA1 CG3C53 CG3RC1 CG3RC1 0.1500 3 0.00 ! EQG, yxu, RNA HGA1 CG3C53 CG3RC1 OG3C31 0.4600 3 0.00 ! EQG, yxu, RNA HGA1 CG3C53 CG3RC1 HGA1 0.1500 3 0.00 ! EQG, yxu, RNA CG3C51 CG3C53 NG2R61 CG2R62 0.00 3 180.00 ! NA, glycosyl linkage OG3C51 CG3C53 NG2R61 CG2R62 1.00 1 0.00 ! NA, glycosyl linkage HGA1 CG3C53 NG2R61 CG2R62 0.1950 3 0.00 ! NA, glycosyl linkage CG2O1 CG3C53 NG3P2 CG3C54 0.0800 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2O1 CG3C53 NG3P2 HGP2 0.0800 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2O3 CG3C53 NG3P2 CG3C54 0.0800 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2O3 CG3C53 NG3P2 HGP2 0.0800 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2R51 CG3C53 NG3P2 CG324 1.2000 1 180.00 ! QUG, yxu, RNA CG2R51 CG3C53 NG3P2 CG324 0.6500 3 0.00 ! QUG, yxu, RNA CG2R51 CG3C53 NG3P2 HGP2 0.1000 3 0.00 ! QUG, yxu, RNA CG3C51 CG3C53 NG3P2 CG324 0.8000 1 180.00 ! QUG, from pnpa, yxu, RNA CG3C51 CG3C53 NG3P2 CG324 0.0800 3 0.00 ! QUG, from pnpa, yxu, RNA CG3C51 CG3C53 NG3P2 HGP2 0.0800 3 0.00 ! QUG, from CG3C52 CG3C53 NG3P2 HGP2, yxu, RNA CG3C52 CG3C53 NG3P2 CG324 0.8000 1 180.00 ! pnpa, yxu, RNA CG3C52 CG3C53 NG3P2 CG324 0.0800 3 0.00 ! pnpa, yxu, RNA CG3C52 CG3C53 NG3P2 CG334 1.2000 1 180.00 ! ponm, from pnpa, yxu, RNA CG3C52 CG3C53 NG3P2 CG334 0.2500 3 0.00 ! ponm, from pnpa, yxu, RNA CG3C52 CG3C53 NG3P2 CG3C54 0.0800 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C52 CG3C53 NG3P2 HGP2 0.0800 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3RC1 CG3C53 NG3P2 CG324 0.4000 1 180.00 ! EQG, from ponm, yxu, RNA CG3RC1 CG3C53 NG3P2 CG324 0.2500 2 0.00 ! EQG, from ponm, yxu, RNA CG3RC1 CG3C53 NG3P2 CG324 0.6400 3 0.00 ! EQG, from ponm, yxu, RNA CG3RC1 CG3C53 NG3P2 CG334 0.4000 1 180.00 ! ponm, yxu, RNA CG3RC1 CG3C53 NG3P2 CG334 0.2500 2 0.00 ! ponm, yxu, RNA CG3RC1 CG3C53 NG3P2 CG334 0.6400 3 0.00 ! ponm, yxu, RNA CG3RC1 CG3C53 NG3P2 HGP2 0.0800 3 0.00 ! EQG, yxu, RNA HGA1 CG3C53 NG3P2 CG324 0.0500 3 0.00 ! QUG, yxu, RNA HGA1 CG3C53 NG3P2 CG334 0.0500 3 0.00 ! ponm, yxu, RNA HGA1 CG3C53 NG3P2 CG3C54 0.0800 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 HGA1 CG3C53 NG3P2 HGP2 0.0800 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG2R51 CG3C53 NG3P3 HGP2 0.3000 3 0.00 ! cpea, from CG2R51 CG3C54 NG3P2 HGP2, yxu, RNA CG3C52 CG3C53 NG3P3 HGP2 0.0800 3 0.00 ! cpoa, from CG3C52 CG3C53 NG3P2 HGP2, yxu, RNA CG3RC1 CG3C53 NG3P3 HGP2 0.0800 3 0.00 ! cpoa, from CG3C52 CG3C53 NG3P2 HGP2, yxu, RNA HGA1 CG3C53 NG3P3 HGP2 0.0800 3 0.00 ! cpoa, from HGA1 CG3C53 NG3P2 HGP2, yxu, RNA CG3C51 CG3C53 OG3C51 CG3C51 0.00 6 0.00 ! NA, sugar NG2R61 CG3C53 OG3C51 CG3C51 0.00 3 0.00 ! NA, glycosyl linkage HGA1 CG3C53 OG3C51 CG3C51 0.1950 3 0.00 ! NA, sugar NG2R52 CG3C54 CG3C54 NG2R52 0.0700 3 0.00 ! 0 2IMP, 2-imidazoline.H+, kevo NG2R52 CG3C54 CG3C54 HGA2 0.3000 3 0.00 ! 2IMP, 2-imidazoline.H+, kevo HGA2 CG3C54 CG3C54 HGA2 0.1400 3 0.00 ! 2IMP, 2-imidazoline.H+ ! RE-OPTIMIZE !!!, kevo CG2R51 CG3C54 NG2R52 CG2R52 2.8000 2 180.00 ! 2.7 2.3 2HPP, 2H-pyrrole.H+ 1a, kevo CG2R51 CG3C54 NG2R52 HGP2 2.7000 2 180.00 ! 2HPP, 2H-pyrrole.H+, kevo CG3C54 CG3C54 NG2R52 CG2R53 0.2500 3 180.00 ! 0.21 2IMP, 2-imidazoline.H+, kevo CG3C54 CG3C54 NG2R52 HGP2 0.6000 3 0.00 ! 2IMP, 2-imidazoline.H+, kevo HGA2 CG3C54 NG2R52 CG2R52 0.00 3 180.00 ! 2HPP, 2H-pyrrole.H+, kevo HGA2 CG3C54 NG2R52 CG2R53 0.00 3 180.00 ! 2IMP, 2-imidazoline.H+, kevo HGA2 CG3C54 NG2R52 HGP2 0.00 3 0.00 ! 2IMP, 2-imidazoline.H+; 2HPP, 2H-pyrrole.H+, kevo NG3P2 CG3C54 NG3C51 CG3C52 1.7700 3 0.00 ! IMDP, imidazolidine fit_dihedral, erh NG3P2 CG3C54 NG3C51 HGP1 1.8400 1 180.00 ! IMDP, imidazolidine fit_dihedral, erh NG3P2 CG3C54 NG3C51 HGP1 0.9600 3 180.00 ! IMDP, imidazolidine fit_dihedral, erh HGA2 CG3C54 NG3C51 CG3C52 0.4800 3 0.00 ! IMDP, imidazolidine fit_dihedral, erh HGA2 CG3C54 NG3C51 HGP1 0.00 3 0.00 ! IMDP, imidazolidine, erh and kevo CG2R51 CG3C54 NG3P2 CG3C54 1.8800 3 180.00 ! 1.9 1.5 3PRP, 3-pyrroline.H+, kevo CG2R51 CG3C54 NG3P2 HGP2 0.3000 3 0.00 ! 3PRP, 3-pyrroline.H+, kevo CG3C52 CG3C54 NG3P2 CG2R51 0.7000 3 180.00 ! 0.7 2PRP, 2-pyrroline.H+, kevo CG3C52 CG3C54 NG3P2 CG3C53 0.0800 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG3C52 CG3C54 NG3P2 CG3C54 0.1000 3 0.00 ! PRLP, pyrrolidine.H+, kevo CG3C52 CG3C54 NG3P2 NG3C51 0.0400 3 0.00 ! PRZP, Pyrazolidine.H+, fit_dihedral run 14, kevo CG3C52 CG3C54 NG3P2 HGP2 0.0800 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 NG3C51 CG3C54 NG3P2 CG3C54 2.7400 3 180.00 ! IMDP, imidazolidine fit_dihedral, erh NG3C51 CG3C54 NG3P2 HGP2 0.1600 3 180.00 ! IMDP, imidazolidine fit_dihedral, erh HGA2 CG3C54 NG3P2 CG2R51 0.2000 3 0.00 ! 2PRP, 2-pyrroline.H+, kevo HGA2 CG3C54 NG3P2 CG3C53 0.0800 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 HGA2 CG3C54 NG3P2 CG3C54 0.1000 3 0.00 ! PRLP, pyrrolidine.H+, kevo HGA2 CG3C54 NG3P2 NG3C51 0.1000 3 0.00 ! PRZP, Pyrazolidine.H+, kevo HGA2 CG3C54 NG3P2 HGP2 0.0800 3 0.00 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD 4/23/93 CG311 CG3RC1 CG3RC1 CG311 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG311 CG3RC1 CG3RC1 CG321 4.00 3 0.00 ! CARBOCY carbocyclic sugars CG311 CG3RC1 CG3RC1 CG331 0.1580 3 0.00 ! CA, Cholic Acid, cacha, 02/08 CG311 CG3RC1 CG3RC1 CG3C51 0.1500 3 0.00 ! CA, Cholic Acid, cacha, 02/08 CG311 CG3RC1 CG3RC1 CG3C52 0.1500 3 0.00 ! CA, Cholic Acid, cacha, 02/08 corrected by kevo CG311 CG3RC1 CG3RC1 HGA1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG321 CG3RC1 CG3RC1 CG321 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG321 CG3RC1 CG3RC1 CG331 0.0500 3 0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 CG321 CG3RC1 CG3RC1 CG3C31 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG321 CG3RC1 CG3RC1 CG3C51 0.0500 3 0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 CG321 CG3RC1 CG3RC1 CG3C52 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG321 CG3RC1 CG3RC1 HGA1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG331 CG3RC1 CG3RC1 CG3C52 0.0500 3 0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 CG331 CG3RC1 CG3RC1 HGA1 0.0500 3 0.00 ! BAM1, bile acid steroidal C-D ring, cacha, 02/08 CG3C31 CG3RC1 CG3RC1 CG3C51 4.00 3 0.00 ! CARBOCY carbocyclic sugars CG3C31 CG3RC1 CG3RC1 CG3C52 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG3C31 CG3RC1 CG3RC1 NG2R51 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG3C31 CG3RC1 CG3RC1 NG2R61 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG3C31 CG3RC1 CG3RC1 HGA1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG3C51 CG3RC1 CG3RC1 CG3C51 4.00 3 0.00 ! 7GNM, from CG3C51 CG3RC1 CG3RC1 CG3C52, yxu, RNA CG3C51 CG3RC1 CG3RC1 CG3C52 4.00 3 0.00 ! CARBOCY carbocyclic sugars CG3C51 CG3RC1 CG3RC1 CG3C53 0.6000 3 0.00 ! EQG, from cpoa, yxu, RNA CG3C51 CG3RC1 CG3RC1 OG3C31 0.5000 4 0.00 ! EQG, from cpoa, yxu, RNA CG3C51 CG3RC1 CG3RC1 OG3C51 1.2000 3 0.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol; xxwy CG3C51 CG3RC1 CG3RC1 HGA1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG3C52 CG3RC1 CG3RC1 CG3C52 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG3C52 CG3RC1 CG3RC1 CG3C53 0.6000 3 0.00 ! cpoa, yxu, RNA CG3C52 CG3RC1 CG3RC1 NG2R51 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG3C52 CG3RC1 CG3RC1 NG2R61 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG3C52 CG3RC1 CG3RC1 OG3C31 0.5000 4 0.00 ! cpoa, yxu, RNA CG3C52 CG3RC1 CG3RC1 OG3C51 1.2000 3 0.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol; xxwy CG3C52 CG3RC1 CG3RC1 HGA1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG3C53 CG3RC1 CG3RC1 OG3C31 0.5000 4 0.00 ! EQG, yxu, RNA CG3C53 CG3RC1 CG3RC1 HGA1 0.3000 3 0.00 ! EQG, yxu, RNA NG2R51 CG3RC1 CG3RC1 HGA1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars NG2R53 CG3RC1 CG3RC1 NG2R53 0.1500 3 0.00 ! CBHH, glycoluril, (CG3C52 CG3RC1 CG3RC1 NG2R51), jing NG2R53 CG3RC1 CG3RC1 HGA1 0.1500 3 0.00 ! CBHH, glycoluril, (NG2R51 CG3RC1 CG3RC1 HGA1), jing NG2R61 CG3RC1 CG3RC1 HGA1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars OG3C31 CG3RC1 CG3RC1 HGA1 0.3000 3 0.00 ! EQG, yxu, RNA OG3C51 CG3RC1 CG3RC1 HGA1 0.1500 3 0.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol; from CARBOCY; xxwy HGA1 CG3RC1 CG3RC1 HGA1 0.1500 3 0.00 ! CARBOCY carbocyclic sugars CG3C31 CG3RC1 NG2R51 CG2R53 1.1000 1 180.00 ! CARBOCY carbocyclic sugars CG3C31 CG3RC1 NG2R51 CG2RC0 0.3000 3 0.00 ! CARBOCY carbocyclic sugars CG3C52 CG3RC1 NG2R51 CG2R53 0.1000 3 0.00 ! CARBOCY carbocyclic sugars CG3C52 CG3RC1 NG2R51 CG2RC0 0.3000 3 0.00 ! CARBOCY carbocyclic sugars CG3RC1 CG3RC1 NG2R51 CG2R53 1.1000 1 180.00 ! CARBOCY carbocyclic sugars CG3RC1 CG3RC1 NG2R51 CG2RC0 1.1000 1 180.00 ! CARBOCY carbocyclic sugars CG3RC1 CG3RC1 NG2R53 CG2R53 1.1000 1 180.00 ! CBHH, glycoluril, (CG3RC1 CG3RC1 NG2R51 CG2R53), jing CG3RC1 CG3RC1 NG2R53 HGP1 0.7600 3 0.00 ! CBHH, glycoluril, (CG3C52 CG3C52 NG2R53 HGP1), jing NG2R53 CG3RC1 NG2R53 CG2R53 2.3100 3 180.00 ! CBHH, glycoluril, (CG3C52 CG3C52 NG2R53 CG2R53), jing NG2R53 CG3RC1 NG2R53 HGP1 0.7600 3 0.00 ! CBHH, glycoluril, (CG3C52 CG3C52 NG2R53 HGP1), jing HGA1 CG3RC1 NG2R53 CG2R53 0.00 3 0.00 ! CBHH, glycoluril, (HGA2 CG3C52 NG2R53 CG2R53), jing HGA1 CG3RC1 NG2R53 HGP1 0.00 3 180.00 ! CBHH, glycoluril, (HGA2 CG3C52 NG2R53 HGP1), jing CG3C31 CG3RC1 NG2R61 CG2R62 0.00 3 180.00 ! CARBOCY carbocyclic sugars CG3C31 CG3RC1 NG2R61 CG2R63 0.3000 3 0.00 ! CARBOCY carbocyclic sugars CG3C52 CG3RC1 NG2R61 CG2R62 0.00 3 180.00 ! CARBOCY carbocyclic sugars CG3C52 CG3RC1 NG2R61 CG2R63 0.3000 3 0.00 ! CARBOCY carbocyclic sugars CG3RC1 CG3RC1 NG2R61 CG2R62 0.00 3 180.00 ! CARBOCY carbocyclic sugars CG3RC1 CG3RC1 NG2R61 CG2R63 0.2000 3 180.00 ! CARBOCY carbocyclic sugars CG3C51 CG3RC1 OG3C31 CG3RC1 2.4500 3 180.00 ! EQG, from cpoa, yxu, RNA CG3C51 CG3RC1 OG3C31 CG3RC1 1.00 4 0.00 ! EQG, from cpoa, yxu, RNA CG3C52 CG3RC1 OG3C31 CG3RC1 2.4500 3 180.00 ! cpoa, yxu, RNA CG3C52 CG3RC1 OG3C31 CG3RC1 1.00 4 0.00 ! cpoa, yxu, RNA CG3C53 CG3RC1 OG3C31 CG3RC1 2.4500 3 0.00 ! EQG, yxu, RNA CG3C53 CG3RC1 OG3C31 CG3RC1 1.00 4 0.00 ! EQG, yxu, RNA HGA1 CG3RC1 OG3C31 CG3RC1 1.2000 3 180.00 ! EQG, yxu, RNA CG3RC1 CG3RC1 OG3C51 CG3C52 0.00 3 0.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol; xxwy OG3C51 CG3RC1 OG3C51 CG3C52 0.00 3 0.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol; xxwy HGA1 CG3RC1 OG3C51 CG3C52 0.3000 3 0.00 ! RSRF, 4,6-dioxabicyclo[3.3.0]octan-8-ol; from THF; xxwy CG321 NG1T1 NG1T1 NG1T1 0.4460 2 180.00 ! AZDA, by ac_aa CG2R61 NG2D1 NG2D1 CG2R61 15.2000 2 180.00 ! (E)-1,2-di-p-tolyldiazene (fdmab, trans), Klaja et al., 2020 CG2R61 NG2D1 NG2D1 CG2R61 0.5000 4 0.00 ! (E)-1,2-di-p-tolyldiazene (fdmab, trans), Klaja et al., 2020 CG2D1 NG2D1 NG2S1 CG2O1 3.4000 1 180.00 ! HDZ1, hydrazone model cmpd CG2D1 NG2D1 NG2S1 CG2O1 1.3000 2 180.00 ! HDZ1, hydrazone model cmpd CG2D1 NG2D1 NG2S1 HGP1 2.5000 2 180.00 ! HDZ1, hydrazone model cmpd CG2DC1 NG2D1 NG2S1 CG2O1 3.4000 1 180.00 ! HDZ2, hydrazone model cmpd 2 CG2DC1 NG2D1 NG2S1 CG2O1 1.3000 2 180.00 ! HDZ2, hydrazone model cmpd 2 CG2DC1 NG2D1 NG2S1 HGP1 2.5000 2 180.00 ! HDZ2, hydrazone model cmpd 2 CG2DC2 NG2D1 NG2S1 CG2O1 3.4000 1 180.00 ! HDZ2, hydrazone model cmpd 2 CG2DC2 NG2D1 NG2S1 CG2O1 1.3000 2 180.00 ! HDZ2, hydrazone model cmpd 2 CG2DC2 NG2D1 NG2S1 HGP1 2.5000 2 180.00 ! HDZ2, hydrazone model cmpd 2 CG2N1 NG2D1 OG301 CG321 0.3335 1 180.00 ! GGB, by ac_aa CG2N1 NG2D1 OG301 CG321 0.0342 2 180.00 ! GGB, by ac_aa OG2D1 NG2D1 SG311 CG321 0.3940 1 180.00 ! SNC, by ac_aa OG2D1 NG2D1 SG311 CG321 6.5355 2 180.00 ! SNC, by ac_aa OG2D1 NG2D1 SG311 CG321 0.7773 3 180.00 ! SNC, by ac_aa OG2D1 NG2D1 SG311 CG321 0.5185 4 180.00 ! SNC, by ac_aa OG2D1 NG2D1 SG311 CG321 0.1182 6 0.00 ! SNC, by ac_aa CG2N1 NG2P1 OG301 CG321 1.8170 1 180.00 ! GGBP, by ac_aa CG2N1 NG2P1 OG301 CG321 0.9880 2 0.00 ! GGBP, by ac_aa CG2N1 NG2P1 OG301 CG321 0.2110 3 180.00 ! GGBP, by ac_aa HGP2 NG2P1 OG301 CG321 0.1750 6 180.00 ! GGBP, by ac_aa CG2R51 NG2R50 NG2R50 NG2R50 14.0000 2 180.00 ! OXAD CG2R51 NG2R50 NG2R50 NG2R51 14.00 2 180.00 ! TRZ3, triazole123 CG2R51 NG2R50 NG2R50 OG2R50 14.00 2 180.00 ! OXAD, oxadiazole123 CG2R53 NG2R50 NG2R50 NG2R50 15.5000 2 180.00 ! TEAZ , 1H-tetrazole, pchat CG2R53 NG2R50 NG2R50 NG2R51 14.0000 2 180.00 ! from CG2R51 NG2R50 NG2R50 NG2R51, PENALTY= 2.5 TEZA NG2R50 NG2R50 NG2R50 NG2R51 15.3000 2 180.00 ! TEAZ , 1H-tetrazole, pchat NG2R50 NG2R50 NG2R50 HGP1 14.0000 2 180.00 ! HIS CG2R52 NG2R50 NG2R51 CG2R51 12.00 2 180.00 ! PYRZ, pyrazole CG2R52 NG2R50 NG2R51 CG2R61 1.4000 2 180.00 ! D3R set1 scaffold 1, xxwy CG2R52 NG2R50 NG2R51 CG2R64 0.2000 2 180.00 ! PIPA model for D3R, xxwy CG2R52 NG2R50 NG2R51 CG2RC0 8.5000 2 180.00 ! INDA, 1H-indazole, kevo CG2R52 NG2R50 NG2R51 CG321 1.4000 2 180.00 ! from CG2R52 NG2R50 NG2R51 CG331, PENALTY= 0.9 PYZ1 CG2R52 NG2R50 NG2R51 CG331 1.4000 2 180.00 ! INCA model for D3R, xxwy CG2R52 NG2R50 NG2R51 NG2R50 9.5000 2 180.00 ! TRZ2, 2H-1,2,3-triazole, lf CG2R52 NG2R50 NG2R51 HGP1 1.4000 2 180.00 ! PYRZ, pyrazole CG2R53 NG2R50 NG2R51 CG2R53 10.00 2 180.00 ! TRZ4, triazole124, xxwy CG2R53 NG2R50 NG2R51 CG321 1.4000 2 180.00 ! from CG2R52 NG2R50 NG2R51 CG331, PENALTY= 1.9 TEZA TRZ4 CG2R53 NG2R50 NG2R51 CG331 1.4000 2 180.00 ! from CG2R52 NG2R50 NG2R51 CG331, penalty= 1 TEZA CG2R53 NG2R50 NG2R51 NG2R50 9.5000 2 180.00 ! from CG2R52 NG2R50 NG2R51 NG2R50, PENALTY= 1 TEZA CG2R53 NG2R50 NG2R51 HGP1 2.3000 2 180.00 ! TRZ4, triazole124, xxwy NG2R50 NG2R50 NG2R51 CG2R51 8.5000 2 180.00 ! TRZ3, triazole123 NG2R50 NG2R50 NG2R51 CG2R53 8.5000 2 180.00 ! TEAZ , 1H-tetrazole, pchat NG2R50 NG2R50 NG2R51 CG321 2.5000 2 180.00 ! ETRZ, 1-Ethyl-1,2,3-triazole, from NG2R50 NG2R50 NG2R51 HGP1, kevo NG2R50 NG2R50 NG2R51 CG331 2.5000 2 180.00 ! from NG2R50 NG2R50 NG2R51 CG321, penalty= 0.9 TEZA NG2R50 NG2R50 NG2R51 NG2R50 10.9159 2 180.00 ! TEZA, by ac_aa NG2R50 NG2R50 NG2R51 HGP1 2.5000 2 180.00 ! TRZ3, triazole123 CG2R52 NG2R50 NG3C51 CG3C52 0.5000 2 180.00 ! 9 2PRZ, 2-pyrazoline, kevo CG2R52 NG2R50 NG3C51 HGP1 0.2500 3 0.00 ! 0.7 1.3 2PRZ, 2-pyrazoline, kevo CG2R52 NG2R50 OG2R50 CG2R51 12.00 2 180.00 ! ISOX, isoxazole CG2R53 NG2R50 OG2R50 CG2R53 9.00 2 180.00 ! OXD4, oxadiazole124, xxwy NG2R50 NG2R50 OG2R50 CG2R51 8.5000 2 180.00 ! OXAD, oxadiazole123 CG2R52 NG2R50 SG2R50 CG2R51 9.00 2 180.00 ! ISOT, isothiazole CG2R51 NG2R51 OG301 OG311 0.3707 1 0.00 ! TOX, by ac_aa CG2R51 NG2R51 OG301 OG311 0.0036 2 0.00 ! TOX, by ac_aa CG2R51 NG2R51 OG301 OG311 0.7685 3 0.00 ! TOX, by ac_aa CG2R51 NG2R51 OG301 OG311 0.2654 4 0.00 ! TOX, by ac_aa CG2RC0 NG2R51 OG301 OG311 0.0003 1 0.00 ! TOX, by ac_aa CG2RC0 NG2R51 OG301 OG311 3.2530 2 0.00 ! TOX, by ac_aa CG2RC0 NG2R51 OG301 OG311 1.5137 3 0.00 ! TOX, by ac_aa CG2RC0 NG2R51 OG301 OG311 0.3915 4 0.00 ! TOX, by ac_aa CG2R51 NG2R51 PG2 OG2P1 0.0687 3 0.00 ! NEP, by ac_aa CG2R51 NG2R51 PG2 OG2P1 0.5891 4 0.00 ! NEP, by ac_aa CG2R53 NG2R51 PG2 OG2P1 0.1143 3 0.00 ! NEP, by ac_aa CG2R53 NG2R51 PG2 OG2P1 0.4617 4 0.00 ! NEP, by ac_aa CG2R51 NG2R57 NG2R57 CG2R51 0.3000 2 000.00 ! 11BPO, 1,1-bipyrrole, lf CG2R61 NG2R62 NG2R62 CG2R61 1.2000 2 180.00 ! PYRD, pyridazine CG2R61 NG2R62 NG2R62 CG2R64 0.5000 2 180.00 ! TRIB, triazine124 CG2O1 NG2S0 OG311 HGP1 1.8572 1 180.00 ! FHO, by ac_aa CG2O1 NG2S0 OG311 HGP1 0.3667 3 180.00 ! FHO, by ac_aa CG321 NG2S0 OG311 HGP1 0.2929 3 180.00 ! FHO, by ac_aa CG2O1 NG2S1 OG311 HGP1 2.0970 1 0.00 ! HGA, by ac_aa CG2O1 NG2S1 OG311 HGP1 0.8235 2 0.00 ! HGA, by ac_aa HGP1 NG2S1 OG311 HGP1 1.6360 1 0.00 ! HGA, by ac_aa HGP1 NG2S1 OG311 HGP1 0.5212 2 180.00 ! HGA, by ac_aa CG331 NG2S3 PG0 OG2P1 0.6301 3 0.00 ! SUN, by ac_aa CG331 NG2S3 PG0 OG303 1.1172 2 0.00 ! SUN, by ac_aa CG331 NG2S3 PG0 OG303 0.0815 3 0.00 ! SUN, by ac_aa CG321 NG2S3 PG1 OG2P1 0.4000 3 0.00 ! from CG331 NG2S3 PG1 OG2P1, PENALTY= 0.9 APK GPL CG321 NG2S3 PG1 OG2P1 0.5000 4 0.00 ! from CG331 NG2S3 PG1 OG2P1, PENALTY= 0.9 APK GPL CG321 NG2S3 PG1 OG303 1.9000 2 0.00 ! from CG331 NG2S3 PG1 OG303, PENALTY= 0.9 APK GPL CG331 NG2S3 PG1 OG2P1 0.4000 3 0.00 ! NABAKB phosphoramidates CG331 NG2S3 PG1 OG2P1 0.5000 4 0.00 ! NABAKB phosphoramidates CG331 NG2S3 PG1 OG303 1.9000 2 0.00 ! NABAKB phosphoramidates ! eliminated 0.8 2 120 for OG2P1 and compensated 1.5 -> 1.9 here CG3C51 NG2S3 PG1 OG2P1 0.4000 3 0.00 ! NABAKB phosphoramidates CG3C51 NG2S3 PG1 OG2P1 0.5000 4 0.00 ! NABAKB phosphoramidates CG3C51 NG2S3 PG1 OG303 1.9000 2 0.00 ! NABAKB phosphoramidates ! eliminated 0.8 2 120 for OG2P1 and compensated 1.5 -> 1.9 here HGP1 NG2S3 PG1 OG2P1 0.0500 3 0.00 ! NABAKB phosphoramidates HGP1 NG2S3 PG1 OG303 0.0500 3 0.00 ! NABAKB phosphoramidates CG321 NG2S3 SG3O1 OG2P1 0.5520 3 0.00 ! NESM, N-ethyl-sulfamate, my & kevo CG331 NG2S3 SG3O1 OG2P1 0.5370 3 0.00 ! NMSM, N-methyl-sulfamate, my HGP1 NG2S3 SG3O1 OG2P1 0.0500 3 0.00 ! NMSM, N-methyl-sulfamate; from HGP1 NG2S3 PG1 OG2P1; my CG321 NG301 SG3O2 CG2R51 1.1700 1 180.00 ! TSPD model for D3R, xxwy CG321 NG301 SG3O2 CG2R51 1.1600 2 0.00 ! TSPD model for D3R, xxwy CG321 NG301 SG3O2 CG2R51 1.0200 3 0.00 ! TSPD model for D3R, xxwy CG321 NG301 SG3O2 CG2R61 1.1700 1 180.00 ! D3R set1 scaffold 2, xxwy CG321 NG301 SG3O2 CG2R61 1.1600 2 0.00 ! D3R set1 scaffold 2, xxwy CG321 NG301 SG3O2 CG2R61 1.0200 3 0.00 ! D3R set1 scaffold 2, xxwy CG321 NG301 SG3O2 OG2P1 0.2000 3 0.00 ! TSPD model for D3R, xxwy CG2R61 NG311 SG3O2 CG2R61 1.2000 1 180.00 ! PBSM, N-phenylbenzenesulfonamide, xxwy CG2R61 NG311 SG3O2 CG2R61 1.4000 2 0.00 ! PBSM, N-phenylbenzenesulfonamide, xxwy CG2R61 NG311 SG3O2 CG331 2.2000 2 0.00 ! PMSM, N-phenylmethanesulfonamide, xxwy CG2R61 NG311 SG3O2 CG331 0.2000 3 0.00 ! PMSM, N-phenylmethanesulfonamide, xxwy CG2R61 NG311 SG3O2 OG2P1 0.2000 3 0.00 ! PMSM, N-phenylmethanesulfonamide; PBSM, N-phenylbenzenesulfonamide; xxwy CG321 NG311 SG3O2 CG2R61 1.5000 2 0.00 ! OBTZ, sulfonamide heterocycle in drug HCTZ, xxwy CG321 NG311 SG3O2 CG2R61 0.5000 3 0.00 ! OBTZ, sulfonamide heterocycle in drug HCTZ, xxwy CG321 NG311 SG3O2 CG321 2.00 2 0.00 ! EESM, N-ethylethanesulfonamide, xxwy CG321 NG311 SG3O2 CG321 0.3000 3 0.00 ! EESM, N-ethylethanesulfonamide, xxwy CG321 NG311 SG3O2 CG331 2.00 2 0.00 ! AOBT, acyclic model introduced for OBTZ to optimize related dihedrals, xxwy CG321 NG311 SG3O2 CG331 0.3000 3 0.00 ! AOBT, acyclic model introduced for OBTZ to optimize related dihedrals, xxwy CG321 NG311 SG3O2 NG311 0.9020 1 180.00 ! MESI, N-methyl,N'-ethylsulfamide, rting CG321 NG311 SG3O2 NG311 0.6350 2 0.00 ! MESI, N-methyl,N'-ethylsulfamide, rting CG321 NG311 SG3O2 NG311 1.4440 3 0.00 ! MESI, N-methyl,N'-ethylsulfamide, rting CG321 NG311 SG3O2 NG311 0.3320 4 180.00 ! MESI, N-methyl,N'-ethylsulfamide, rting CG321 NG311 SG3O2 OG2P1 0.2000 3 0.00 ! EESM, N-ethylethanesulfonamide, xxwy CG331 NG311 SG3O2 CG2R61 1.5000 2 0.00 ! MBSM, N-methylbenzenesulfonamide, xxwy CG331 NG311 SG3O2 CG2R61 0.5000 3 0.00 ! MBSM, N-methylbenzenesulfonamide, xxwy CG331 NG311 SG3O2 CG331 2.00 2 0.00 ! MMSM, N-methylmethanesulfonamide, xxwy CG331 NG311 SG3O2 CG331 0.2000 3 0.00 ! MMSM, N-methylmethanesulfonamide, xxwy CG331 NG311 SG3O2 NG311 1.2560 1 180.00 ! MESI, N-methyl,N'-ethylsulfamide, rting CG331 NG311 SG3O2 NG311 0.6240 2 0.00 ! MESI, N-methyl,N'-ethylsulfamide, rting CG331 NG311 SG3O2 NG311 1.8260 3 0.00 ! MESI, N-methyl,N'-ethylsulfamide, rting CG331 NG311 SG3O2 NG311 0.2140 4 180.00 ! MESI, N-methyl,N'-ethylsulfamide, rting CG331 NG311 SG3O2 NG311 0.2630 6 180.00 ! MESI, N-methyl,N'-ethylsulfamide, rting CG331 NG311 SG3O2 OG2P1 0.2000 3 0.00 ! MMSM, N-methylmethanesulfonamide; MBSM, N-methylbenzenesulfonamide; xxwy HGP1 NG311 SG3O2 CG2R61 1.2000 1 180.00 ! MBSM, N-methylbenzenesulfonamide; PBSM, N-phenylbenzenesulfonamide; xxwy HGP1 NG311 SG3O2 CG2R61 1.1000 2 0.00 ! MBSM, N-methylbenzenesulfonamide; PBSM, N-phenylbenzenesulfonamide; xxwy HGP1 NG311 SG3O2 CG2R61 0.5000 3 0.00 ! MBSM, N-methylbenzenesulfonamide; PBSM, N-phenylbenzenesulfonamide; xxwy HGP1 NG311 SG3O2 CG321 1.3000 1 180.00 ! EESM, N-ethylethanesulfonamide, xxwy HGP1 NG311 SG3O2 CG321 1.2000 2 0.00 ! EESM, N-ethylethanesulfonamide, xxwy HGP1 NG311 SG3O2 CG321 0.2000 3 0.00 ! EESM, N-ethylethanesulfonamide, xxwy HGP1 NG311 SG3O2 CG331 1.00 1 180.00 ! MMSM, N-methylmethanesulfonamide; PMSM, N-phenylmethanesulfonamide; xxwy HGP1 NG311 SG3O2 CG331 1.1000 2 0.00 ! MMSM, N-methylmethanesulfonamide; PMSM, N-phenylmethanesulfonamide; xxwy HGP1 NG311 SG3O2 CG331 0.2000 3 0.00 ! MMSM, N-methylmethanesulfonamide; PMSM, N-phenylmethanesulfonamide; xxwy HGP1 NG311 SG3O2 NG311 0.5750 1 180.00 ! MESI, N-methyl,N'-ethylsulfamide, rting HGP1 NG311 SG3O2 NG311 1.0830 2 0.00 ! MESI, N-methyl,N'-ethylsulfamide, rting HGP1 NG311 SG3O2 NG311 0.9590 3 180.00 ! MESI, N-methyl,N'-ethylsulfamide, rting HGP1 NG311 SG3O2 NG311 0.1990 4 180.00 ! MESI, N-methyl,N'-ethylsulfamide, rting HGP1 NG311 SG3O2 NG311 0.2380 6 0.00 ! MESI, N-methyl,N'-ethylsulfamide, rting HGP1 NG311 SG3O2 OG2P1 0.2000 3 0.00 ! MMSM, N-methylmethanesulfonamide and other sulfonamides, xxwy HGP1 NG321 OG301 CG321 0.1247 3 180.00 ! CAN, by ac_aa HGP1 NG321 SG3O2 CG2R61 1.5000 1 180.00 ! BSAM, benzenesulfonamide, xxwy HGP1 NG321 SG3O2 CG2R61 1.2000 2 0.00 ! BSAM, benzenesulfonamide, xxwy HGP1 NG321 SG3O2 CG2R61 0.1000 3 0.00 ! BSAM, benzenesulfonamide, xxwy HGP1 NG321 SG3O2 CG331 0.9000 1 180.00 ! MSAM, methanesulfonamide, xxwy HGP1 NG321 SG3O2 CG331 1.6000 2 0.00 ! MSAM, methanesulfonamide, xxwy HGP1 NG321 SG3O2 CG331 0.1000 3 0.00 ! MSAM, methanesulfonamide, xxwy HGP1 NG321 SG3O2 OG2P1 0.2000 3 0.00 ! MSAM, methanesulfonamide; BSAM, benzenesulfonamide; xxwy HGP1 NG321 SG3O2 OG303 0.4000 3 0.00 ! MSMT, methyl sulfamate, PSMT, phenyl sulfamate, xxwy CG3C52 NG3C51 NG3P2 CG3C54 1.0200 3 0.00 ! PRZP, Pyrazolidine.H+, fit_dihedral run 14, kevo CG3C52 NG3C51 NG3P2 HGP2 0.0800 3 0.00 ! PRZP, Pyrazolidine.H+, kevo HGP1 NG3C51 NG3P2 CG3C54 2.4500 1 0.00 ! PRZP, Pyrazolidine.H+, fit_dihedral run 14, kevo HGP1 NG3C51 NG3P2 CG3C54 0.0200 3 0.00 ! PRZP, Pyrazolidine.H+, fit_dihedral run 14, kevo HGP1 NG3C51 NG3P2 HGP2 0.00 3 0.00 ! PRZP, Pyrazolidine.H+, kevo CG3C51 NG3C51 OG3C51 CG2R51 0.8623 3 0.00 ! 143, by ac_aa CG3C51 NG3C51 OG3C51 CG3C51 0.0212 3 0.00 ! 5CS, by ac_aa CG3C52 NG3C51 OG3C51 CG2R51 0.3376 3 0.00 ! 143, by ac_aa HGP1 NG3C51 OG3C51 CG2R51 2.2660 3 0.00 ! 143, by ac_aa HGP1 NG3C51 OG3C51 CG3C51 0.0067 3 0.00 ! 5CS, by ac_aa CG2R61 NG3N1 NG3N1 CG2R61 2.6685 2 0.00 ! TRW, by ac_aa CG2R61 NG3N1 NG3N1 HGP1 1.6000 2 180.00 ! PHHZ, phenylhydrazine, ed HGP1 NG3N1 NG3N1 HGP1 1.1000 1 180.00 ! HDZN, hydrazine, ed HGP1 NG3N1 NG3N1 HGP1 4.5000 2 0.00 ! HDZN, hydrazine, ed HGP1 NG3N1 NG3N1 HGP1 0.0500 3 0.00 ! HDZN, hydrazine, ed CG334 NG3P0 OG311 HGP1 0.2770 3 0.00 ! TMAOP, Hydroxy(trimethyl)Ammonium, xxwy CG311 OG301 OG311 HGP1 0.4000 1 0.00 ! PBG, yxu, RNA CG311 OG301 OG311 HGP1 1.1500 2 0.00 ! PBG, yxu, RNA CG311 OG301 OG311 HGP1 0.1200 3 0.00 ! PBG, yxu, RNA CG331 OG301 OG311 HGP1 0.4000 1 0.00 ! mhp from ppox, yxu, RNA CG331 OG301 OG311 HGP1 1.1500 2 0.00 ! mhp from ppox, yxu, RNA CG331 OG301 OG311 HGP1 0.1200 3 0.00 ! mhp from ppox, yxu, RNA NG2R51 OG301 OG311 HGP1 1.5333 1 0.00 ! TOX, by ac_aa NG2R51 OG301 OG311 HGP1 1.5017 2 0.00 ! TOX, by ac_aa NG2R51 OG301 OG311 HGP1 0.3789 3 0.00 ! TOX, by ac_aa SG301 OG301 OG311 HGP1 0.5152 1 0.00 ! 2CO, by ac_aa SG301 OG301 OG311 HGP1 0.8568 2 0.00 ! 2CO, by ac_aa SG301 OG301 OG311 HGP1 0.1960 3 0.00 ! 2CO, by ac_aa OG311 OG301 SG301 CG321 0.0477 1 0.00 ! 2CO, by ac_aa OG311 OG301 SG301 CG321 3.7240 2 0.00 ! 2CO, by ac_aa OG311 OG301 SG301 CG321 0.9086 3 0.00 ! 2CO, by ac_aa OG311 OG301 SG301 CG321 0.1891 6 180.00 ! 2CO, by ac_aa CG311 OG303 PG0 CG331 1.1905 2 0.00 ! FROM CG331 PG0 OG303 CG331, SGB CG311 OG303 PG0 CG331 0.0251 3 180.00 ! FROM CG331 PG0 OG303 CG331, SGB CG311 OG303 PG0 OG2P1 0.1000 3 0.00 ! from CG321 OG303 PG0 OG2P1, PENALTY= 0.6 SGB SVY CG311 OG303 PG0 OG303 0.9500 2 0.00 ! from CG321 OG303 PG0 OG304, PENALTY= 2.6 SGB SVY CG311 OG303 PG0 OG303 0.5000 3 0.00 ! from CG321 OG303 PG0 OG304, PENALTY= 2.6 SGB SVY CG321 OG303 PG0 CG331 0.6212 2 0.00 ! from CG331 PG0 OG303 CG331, SVX CG321 OG303 PG0 CG331 0.0251 3 180.00 ! from CG331 PG0 OG303 CG331, SVX CG321 OG303 PG0 NG2S3 2.2329 1 0.00 ! from NG2S3 PG0 OG303 CG331, SUN CG321 OG303 PG0 NG2S3 0.2798 2 0.00 ! from NG2S3 PG0 OG303 CG331, SUN CG321 OG303 PG0 NG2S3 0.2445 3 0.00 ! from NG2S3 PG0 OG303 CG331, SUN CG321 OG303 PG0 OG2P1 0.1000 3 0.00 ! mono-thio S-P bond CG321 OG303 PG0 OG303 0.5000 3 0.00 ! from CG321 OG303 PG0 OG304, PENALTY= 2 SGB SVX SVY CG321 OG303 PG0 OG304 0.9500 2 0.00 ! mono-thio S-P bond CG321 OG303 PG0 OG304 0.5000 3 0.00 ! mono-thio S-P bond CG321 OG303 PG0 OG311 0.9500 2 0.00 ! mono-thio S-P bond CG321 OG303 PG0 OG311 0.5000 3 0.00 ! mono-thio S-P bond CG321 OG303 PG0 SG2P1 0.1000 3 0.00 ! mono-thio S-P bond CG321 OG303 PG0 SG2P2 0.1000 3 0.00 ! di-thio S-P bond CG331 OG303 PG0 CG331 0.6212 2 0.00 ! SVX, by ac_aa CG331 OG303 PG0 CG331 0.0251 3 180.00 ! SGB, by ac_aa CG331 OG303 PG0 NG2S3 2.2329 1 0.00 ! SUN, by ac_aa CG331 OG303 PG0 NG2S3 0.2798 2 0.00 ! SUN, by ac_aa CG331 OG303 PG0 NG2S3 0.2445 3 0.00 ! SUN, by ac_aa CG331 OG303 PG0 OG2P1 0.1000 3 0.00 ! NA dmp !Reorganization:MP_0 RE-OPTIMIZE! CG331 OG303 PG0 OG303 0.9500 2 0.00 ! from CG321 OG303 PG0 OG304, penalty= 2.9 SGB SUN SVX CG331 OG303 PG0 OG303 0.5000 3 0.00 ! from CG321 OG303 PG0 OG304, penalty= 2.9 SGB SUN SVX CG331 OG303 PG0 OG311 0.9500 2 0.00 ! NA MP_1, adm jr. !Reorganization:MP_0 RE-OPTIMIZE! CG331 OG303 PG0 OG311 0.5000 3 0.00 ! NA MP_1, adm jr. !Reorganization:MP_0 RE-OPTIMIZE! CG2O2 OG303 PG1 OG2P1 0.3075 3 0.00 ! PHDP, by ac_aa CG2O2 OG303 PG1 OG311 0.4469 2 0.00 ! PHDP, by ac_aa CG2O2 OG303 PG1 OG311 0.4677 3 0.00 ! PHDP, by ac_aa CG2R61 OG303 PG1 OG2P1 0.1000 3 0.00 ! PROTNA phenol phosphate, 6/94, adm jr. CG2R61 OG303 PG1 OG311 0.9500 2 0.00 ! PROTNA phenol phosphate, 6/94, adm jr. CG2R61 OG303 PG1 OG311 0.5000 3 0.00 ! PROTNA phenol phosphate, 6/94, adm jr. CG301 OG303 PG1 OG2P1 0.1000 3 0.00 ! from CG321 OG303 PG1 OG2P1, PENALTY= 1.8 QPA CG301 OG303 PG1 OG311 0.9500 2 0.00 ! from CG321 OG303 PG1 OG311, PENALTY= 1.8 QPA CG301 OG303 PG1 OG311 0.5000 3 0.00 ! from CG321 OG303 PG1 OG311, PENALTY= 1.8 QPA CG321 OG303 PG1 CG331 1.8722 1 0.00 ! SBG, by ac_aa CG321 OG303 PG1 CG331 1.2437 2 0.00 ! SBG, by ac_aa CG321 OG303 PG1 CG331 0.7377 3 0.00 ! SBG, by ac_aa CG321 OG303 PG1 NG2S3 0.4000 1 0.00 ! from CG331 OG303 PG1 NG2S3, PENALTY= 0.9 APK SEN SVV CG321 OG303 PG1 NG2S3 0.2600 2 0.00 ! from CG331 OG303 PG1 NG2S3, PENALTY= 0.9 APK SEN SVV CG321 OG303 PG1 NG2S3 0.3500 3 0.00 ! from CG331 OG303 PG1 NG2S3, PENALTY= 0.9 APK SEN SVV CG321 OG303 PG1 OG2P1 0.1000 3 0.00 ! NA dmp !Reorganization: PC and others CG321 OG303 PG1 OG303 1.2000 1 180.00 ! NA 10/97, DMP, adm jr. !Reorganization: PC and others CG321 OG303 PG1 OG303 0.1000 2 180.00 ! NA 10/97, DMP, adm jr. !Reorganization: PC and others CG321 OG303 PG1 OG303 0.1000 3 180.00 ! NA 10/97, DMP, adm jr. !Reorganization: PC and others CG321 OG303 PG1 OG304 1.2000 1 180.00 ! NA dmp !Reorganization:ADP CG321 OG303 PG1 OG304 0.1000 2 180.00 ! NA dmp !Reorganization:ADP CG321 OG303 PG1 OG304 0.1000 3 180.00 ! NA dmp !Reorganization:ADP CG321 OG303 PG1 OG311 0.9500 2 0.00 ! NA MP_1, adm jr. CG321 OG303 PG1 OG311 0.5000 3 0.00 ! NA MP_1, adm jr. CG331 OG303 PG1 NG2S3 0.4000 1 0.00 ! NABAKB phosphoramidates CG331 OG303 PG1 NG2S3 0.2600 2 0.00 ! NABAKB phosphoramidates ! changed 0.4 2 50 into 0.4cos(50)=0.26 2 0 CG331 OG303 PG1 NG2S3 0.3500 3 0.00 ! NABAKB phosphoramidates CG331 OG303 PG1 OG2P1 0.1000 3 0.00 ! NA dmp !Reorganization:MP_1 CG331 OG303 PG1 OG303 1.2000 1 180.00 ! NA dmp !Reorganization: PC and others CG331 OG303 PG1 OG303 0.1000 2 180.00 ! NA dmp !Reorganization: PC and others CG331 OG303 PG1 OG303 0.1000 3 180.00 ! NA dmp !Reorganization: PC and others CG331 OG303 PG1 OG304 1.2000 1 180.00 ! NA dmp !Reorganization:PPI1 CG331 OG303 PG1 OG304 0.1000 2 180.00 ! NA dmp !Reorganization:PPI1 CG331 OG303 PG1 OG304 0.1000 3 180.00 ! NA dmp !Reorganization:PPI1 CG331 OG303 PG1 OG311 0.9500 2 0.00 ! NA MP_1, adm jr. !Reorganization:MP_1 CG331 OG303 PG1 OG311 0.5000 3 0.00 ! NA MP_1, adm jr. !Reorganization:MP_1 CG3C51 OG303 PG1 OG2P1 0.1000 3 0.00 ! BPNP and others dmp,eps, O1P-P-O3'-C3' CG3C51 OG303 PG1 OG303 1.2000 1 180.00 ! BPNP and others 10/97, DMP, adm jr. CG3C51 OG303 PG1 OG303 0.1000 2 180.00 ! BPNP and others 10/97, DMP, adm jr. CG3C51 OG303 PG1 OG303 0.1000 3 180.00 ! BPNP and others 10/97, DMP, adm jr. CG3C51 OG303 PG1 OG311 0.9500 2 0.00 ! NA T3PH, adm jr. CG3C51 OG303 PG1 OG311 0.5000 3 0.00 ! NA T3PH, adm jr. CG2O2 OG303 PG2 OG2P1 0.2620 3 180.00 ! PHD, by ac_aa CG311 OG303 PG2 OG2P1 0.1000 3 0.00 ! IP_2 NA dmp,eps, O1P-P-O3'-C3' CG321 OG303 PG2 OG2P1 0.1000 3 0.00 ! NA dmp !Reorganization: TH5P and others CG321 OG303 PG2 OG2S1 0.1000 3 0.00 ! mono-thio S-P bond CG321 OG303 PG2 SG2P1 0.1000 3 0.00 ! mono-thio S-P bond CG321 OG303 PG2 SG2P2 0.1000 3 0.00 ! di-thio S-P bond CG331 OG303 PG2 OG2P1 0.1000 3 0.00 ! NA dmp !Reorganization:MP_2 CG331 OG303 PG2 SG2P1 0.4000 1 0.00 ! mono-thio S-P bond CG331 OG303 PG2 SG2P1 0.1000 3 0.00 ! mono-thio S-P bond CG331 OG303 PG2 SG2P2 0.4500 1 180.00 ! di-thio S-P bond CG331 OG303 PG2 SG2P2 0.2000 2 0.00 ! di-thio S-P bond CG331 OG303 PG2 SG2P2 0.1000 3 0.00 ! di-thio S-P bond CG3C51 OG303 PG2 OG2P1 0.1000 3 0.00 ! TH3P and others dmp,eps, O1P-P-O3'-C3' CG2R61 OG303 SG3O1 OG2P1 0.0554 3 0.00 ! TYS, by ac_aa CG311 OG303 SG3O1 OG2P1 0.0000 3 0.00 ! from CG321 OG303 SG3O1 OG2P1, penalty= 0.6 ALS CG321 OG303 SG3O1 OG2P1 0.00 3 0.00 ! LIPID methylsulfate CG331 OG303 SG3O1 OG2P1 0.00 3 0.00 ! LIPID methylsulfate CG2R61 OG303 SG3O2 CG331 1.6000 1 180.00 ! PMST, phenyl methanesulfonate, xxwy CG2R61 OG303 SG3O2 CG331 0.8000 2 0.00 ! PMST, phenyl methanesulfonate, xxwy CG2R61 OG303 SG3O2 CG331 0.1000 3 0.00 ! PMST, phenyl methanesulfonate, xxwy CG2R61 OG303 SG3O2 NG321 3.2000 1 180.00 ! PSMT, phenyl sulfamate, xxwy CG2R61 OG303 SG3O2 NG321 0.2000 2 0.00 ! PSMT, phenyl sulfamate, xxwy CG2R61 OG303 SG3O2 NG321 0.2000 3 0.00 ! PSMT, phenyl sulfamate, xxwy CG2R61 OG303 SG3O2 OG2P1 0.3000 3 0.00 ! PMST, phenyl methanesulfonate, PSMT, phenyl sulfamate, xxwy CG321 OG303 SG3O2 CG321 1.1000 1 180.00 ! from CG331 OG303 SG3O2 CG331, PENALTY= 1.8 SEB CG321 OG303 SG3O2 CG321 0.7000 2 0.00 ! from CG331 OG303 SG3O2 CG331, PENALTY= 1.8 SEB CG321 OG303 SG3O2 CG321 0.3000 3 0.00 ! from CG331 OG303 SG3O2 CG331, PENALTY= 1.8 SEB CG321 OG303 SG3O2 OG2P1 0.3000 3 0.00 ! from CG331 OG303 SG3O2 OG2P1, PENALTY= 0.9 SEB CG331 OG303 SG3O2 CG331 1.1000 1 180.00 ! MMST, methyl methanesulfonate, xxwy CG331 OG303 SG3O2 CG331 0.7000 2 0.00 ! MMST, methyl methanesulfonate, xxwy CG331 OG303 SG3O2 CG331 0.3000 3 0.00 ! MMST, methyl methanesulfonate, xxwy CG331 OG303 SG3O2 NG321 1.8000 1 180.00 ! MSMT, methyl sulfamate, xxwy CG331 OG303 SG3O2 NG321 0.5000 2 0.00 ! MSMT, methyl sulfamate, xxwy CG331 OG303 SG3O2 NG321 0.4000 3 0.00 ! MSMT, methyl sulfamate, xxwy CG331 OG303 SG3O2 OG2P1 0.3000 3 0.00 ! MMST, methyl methanesulfonate, xxwy PG0 OG304 PG0 OG2P1 0.1000 2 0.00 ! mono-thio S-P bond PG0 OG304 PG0 OG2P1 0.0300 3 0.00 ! mono-thio S-P bond PG0 OG304 PG0 OG303 0.0300 2 0.00 ! mono-thio S-P bond PG0 OG304 PG0 OG303 0.0300 3 0.00 ! mono-thio S-P bond PG0 OG304 PG0 OG304 0.0300 2 0.00 ! mono-thio S-P bond PG0 OG304 PG0 OG304 0.0300 3 0.00 ! mono-thio S-P bond PG0 OG304 PG0 OG311 0.1000 2 0.00 ! mono-thio S-P bond PG0 OG304 PG0 OG311 0.0300 3 0.00 ! mono-thio S-P bond PG0 OG304 PG0 SG2P1 0.0300 3 0.00 ! mono-thio S-P bond PG0 OG304 PG0 SG2P2 0.0300 3 0.00 ! di-thio S-P bond PG1 OG304 PG1 OG2P1 0.1000 2 0.00 ! NA ppi2 !Reorganization:PPI2 PG1 OG304 PG1 OG2P1 0.0300 3 0.00 ! NA ppi2 !Reorganization:PPI2 PG1 OG304 PG1 OG303 0.0300 2 0.00 ! NA ppi2 !Reorganization:PPI2 PG1 OG304 PG1 OG303 0.0300 3 0.00 ! NA ppi2 !Reorganization:PPI2 PG1 OG304 PG1 OG304 0.0300 2 0.00 ! NA ppi, jjp1/adm jr. 7/95 !Reorganization:METP re-optimize? PG1 OG304 PG1 OG304 0.0300 3 0.00 ! NA ppi, jjp1/adm jr. 7/95 !Reorganization:METP re-optimize? PG1 OG304 PG1 OG311 0.1000 2 0.00 ! NA ppi2 !Reorganization:PPI2 PG1 OG304 PG1 OG311 0.0300 3 0.00 ! NA ppi2 !Reorganization:PPI2 PG2 OG304 PG1 OG2P1 0.1000 2 0.00 ! NA ppi, jjp1/adm jr. 7/95 !Reorganization:PPI1 PG2 OG304 PG1 OG2P1 0.0300 3 0.00 ! NA ppi, jjp1/adm jr. 7/95 !Reorganization:PPI1 PG2 OG304 PG1 OG303 0.0300 2 0.00 ! NA ppi, jjp1/adm jr. 7/95 !Reorganization:PPI1 PG2 OG304 PG1 OG303 0.0300 3 0.00 ! NA ppi, jjp1/adm jr. 7/95 !Reorganization:PPI1 PG2 OG304 PG1 OG304 0.0300 2 0.00 ! NA ppi, jjp1/adm jr. 7/95 !Reorganization:METP re-optimize? PG2 OG304 PG1 OG304 0.0300 3 0.00 ! NA ppi, jjp1/adm jr. 7/95 !Reorganization:METP re-optimize? PG1 OG304 PG2 OG2P1 0.0300 3 0.00 ! NA ppi, jjp1/adm jr. 7/95 !Reorganization:PPI1 PG1 OG304 PG2 OG2S1 0.0300 3 0.00 ! mono-thio S-P bond PG1 OG304 PG2 SG2P1 0.0300 3 0.00 ! mono-thio S-P bond PG1 OG304 PG2 SG2P2 0.0300 3 0.00 ! di-thio S-P bond HGP1 OG311 PG0 OG2P1 0.3000 3 0.00 ! NA MP_1, adm jr. !Reorganization:MP_0 RE-OPTIMIZE! HGP1 OG311 PG0 OG303 1.6000 1 180.00 ! PROTNA phenol phosphate !Reorganization:MP_0 RE-OPTIMIZE! HGP1 OG311 PG0 OG303 0.9000 2 0.00 ! PROTNA phenol phosphate !Reorganization:MP_0 RE-OPTIMIZE! HGP1 OG311 PG0 OG304 1.6000 1 180.00 ! mono-thio S-P bond HGP1 OG311 PG0 OG304 0.9000 2 0.00 ! mono-thio S-P bond HGP1 OG311 PG0 OG311 0.3000 3 0.00 ! NA MP_0, adm jr. HGP1 OG311 PG0 SG2P1 0.3000 3 0.00 ! mono-thio S-P bond HGP1 OG311 PG0 SG2P2 0.3000 3 0.00 ! mono-thio S-P bond HGP1 OG311 PG1 CG312 0.2000 1 180.00 ! BDFP, BDFD, Difuorobenzylphosphonate HGP1 OG311 PG1 CG312 1.6000 2 0.00 ! BDFP, BDFD, Difuorobenzylphosphonate HGP1 OG311 PG1 CG321 0.6000 1 180.00 ! BDFP, BDFD, Benzylphosphonate HGP1 OG311 PG1 CG321 1.1000 2 0.00 ! BDFP, BDFD, Benzylphosphonate HGP1 OG311 PG1 OG2P1 0.3000 3 0.00 ! NA MP_1, adm jr. !Reorganization:MP_1 HGP1 OG311 PG1 OG303 1.6000 1 180.00 ! PROTNA phenol phosphate !Reorganization:MP_1 HGP1 OG311 PG1 OG303 0.9000 2 0.00 ! PROTNA phenol phosphate !Reorganization:MP_1 HGP1 OG311 PG1 OG304 1.6000 1 180.00 ! PROTNA phenol phosphate !Reorganization:PPI2 HGP1 OG311 PG1 OG304 0.9000 2 0.00 ! PROTNA phenol phosphate !Reorganization:PPI2 HGP1 OG311 PG2 OG2S1 0.3719 3 0.00 ! CSPP, by ac_aa HGP1 OG311 PG2 SG2P1 2.0624 1 180.00 ! CSPP, by ac_aa HGP1 OG311 PG2 SG2P1 1.0309 2 0.00 ! CSPP, by ac_aa HGP1 OG311 PG2 SG2P1 0.2672 3 0.00 ! CSPP, by ac_aa HGP1 OG311 SG301 CG321 0.3997 1 0.00 ! CSO, by ac_aa HGP1 OG311 SG301 CG321 2.8483 2 0.00 ! CSO, by ac_aa HGP1 OG311 BG201 CG2R61 7.9954 1 0.00 ! BORB,BONB Boronic acid, sr HGP1 OG311 BG201 CG2RC0 5.7454 1 0.00 ! BICB, Boronic acid, sr HGP1 OG311 BG201 CG321 1.6927 1 0.00 ! BORE,BONE Boronic acid, sr HGP1 OG311 BG201 CG331 1.6927 1 0.00 ! BORO, Boronic acid, sr HGP1 OG311 BG201 OG2D2 0.0136 1 0.00 ! BORN, Boronic acid, sr HGP1 OG311 BG201 OG311 4.7819 1 0.00 ! BORO,BORB,BORE Boronic acid, sr HGP1 OG311 BG201 OG311 4.8779 2 180.00 ! BORO,BORB,BORE Boronic acid, sr HGP1 OG311 BG201 OG311 0.1858 3 180.00 ! BORO,BORB,BORE Boronic acid, sr HGP1 OG311 BG201 OG3C51 1.3782 3 180.00 ! BICB, Boronic acid, sr CG3C52 OG3C51 BG201 CG2RC0 0.00 3 0.00 ! BICB,BINB Boronic acid, sr CG3C52 OG3C51 BG201 OG2D2 2.3828 3 180.00 ! BINB, Boronic acid, sr CG3C52 OG3C51 BG201 OG311 0.7689 3 180.00 ! BICB, Boronic acid, sr OG2S1 PG2 SG2P1 CG321 0.7143 3 0.00 ! CSPP, by ac_aa OG2S1 PG2 SG2P1 CG321 0.0286 4 0.00 ! CSPP, by ac_aa OG311 PG2 SG2P1 CG321 0.9735 2 0.00 ! CSPP, by ac_aa CG321 SG301 SG301 CG321 1.00 1 0.00 ! PROT DMDS 5/15/92 (FL) CG321 SG301 SG301 CG321 4.1000 2 0.00 ! PROT mp 6-311G** dimethyldisulfide, 3/26/92 (FL) CG321 SG301 SG301 CG321 0.9000 3 0.00 ! PROT DMDS 5/15/92 (FL) CG321 SG301 SG301 CG331 1.0000 1 0.00 ! PROT DMDS 5/15/92 (FL) CG321 SG301 SG301 CG331 4.1000 2 0.00 ! PROT mp 6-311G** dimethyldisulfide, 3/26/92 (FL) CG321 SG301 SG301 CG331 0.9000 3 0.00 ! PROT DMDS 5/15/92 (FL) CG331 SG301 SG301 CG331 1.0000 1 0.00 ! PROT DMDS 5/15/92 (FL) CG331 SG301 SG301 CG331 4.1000 2 0.00 ! PROT mp 6-311G** dimethyldisulfide, 3/26/92 (FL) CG331 SG301 SG301 CG331 0.9000 3 0.00 ! PROT DMDS 5/15/92 (FL) CG321 SG301 SG311 HGP3 0.9995 1 0.00 ! CSS, by ac_aa CG321 SG301 SG311 HGP3 3.5763 2 0.00 ! CSS, by ac_aa CG321 SG301 SG311 HGP3 0.6531 3 0.00 ! CSS, by ac_aa CG321 SG301 SG3O1 OG2P1 0.9184 1 0.00 ! CSU, by ac_aa CG321 SG301 SG3O1 OG2P1 4.0686 2 0.00 ! CSU, by ac_aa CG321 SG301 SG3O1 OG2P1 0.3279 3 0.00 ! CSU, by ac_aa IMPROPERS !! -------------------------------------------------------------------------- ! !! Rules: - The multiplicity of impropers should always be 0 so that a harmonic ! !! potential is used rather than a cosine function. ! !! - The phase of impropers should always be 0. Due to an algorithmic ! !! quirk, Discontinuities will occur if CHARMM is given a harmonic potential ! !! with a phase other than 0. ! !! - The first atom in the definition should always be the central atom ! !! to which the three other atoms are connected. Otherwise, the planar ! !! structure will be a maximum in the potential instead of a minimum. ! !! -------------------------------------------------------------------------- ! !additions, 2019-3 !2021 parameters based on non-standard amino acid parametrization ! ! !in CGenFF ! ! CG2D1 CG331 NG2D1 HGA4 25.00 0 0.00 ! SCH1, xxwy CG2D1 CG331 NG2P1 HGR52 18.00 0 0.00 ! SCH2, xxwy CG2D1O CG2DC1 CG2O1 NG2S1 28.3025 0 0.00 ! DYAP, by ac_aa CG2D1O CG331 NG2D1 SG311 18.8025 0 0.00 ! FZN, by ac_aa CG2D1O CG2D1 NG301 HGA4 53.00 0 0.00 ! NA NICH, adm jr. WILDCARD CG2D1O CG2D1 NG311 HGA4 53.00 0 0.00 ! NA NICH, adm jr. WILDCARD CG2D1O CG2D2 NG321 HGA4 53.00 0 0.00 ! AMET, ethenamine, from NA NICH WILDCARD; pram CG2D1O CG2D2 OG301 HGA4 23.00 0 0.00 ! MOET, Methoxyethene, xxwy CG2D1O CG2DC1 NG2D1 HGA4 30.00 0 0.00 ! ABSB, amide base, sr CG2D1O CG2DC1 NG301 HGA4 53.00 0 0.00 ! NA NICH, adm jr. WILDCARD CG2D1O CG2DC1 NG311 HGA4 53.00 0 0.00 ! NA NICH, adm jr. WILDCARD CG2D1O CG2DC1 OG301 HGA4 10.00 0 0.00 ! MOBU, 1-Methoxy-1,3-butadiene, xxwy CG2D2O CG2D1 NG301 HGA4 53.00 0 0.00 ! NA NICH, adm jr. WILDCARD CG2D2O CG2D1 NG311 HGA4 53.00 0 0.00 ! NA NICH, adm jr. WILDCARD CG2D2O CG2D2 NG321 HGA4 53.00 0 0.00 ! AMET, ethenamine, from NA NICH WILDCARD; pram CG2D2O CG2D2 OG301 HGA4 23.00 0 0.00 ! MOET, Methoxyethene, xxwy CG2D2O CG2DC2 NG301 HGA4 53.00 0 0.00 ! NA NICH, adm jr. WILDCARD CG2D2O CG2DC2 NG311 HGA4 53.00 0 0.00 ! NA NICH, adm jr. WILDCARD CG2D2O CG2DC2 OG301 HGA4 10.00 0 0.00 ! MOBU, 1-Methoxy-1,3-butadiene, xxwy CG2DC1 CG2O3 CG331 NG2D1 15.9699 0 0.00 ! MCL, by ac_aa CG2DC1 CG2R53 CG321 NG2D1 64.3095 0 0.00 ! from CG2DC1 CG2R53 CG331 NG2D1, CRQ CG2DC1 CG2R53 CG331 NG2D1 64.3095 0 0.00 ! NRQ, by ac_aa CG2DC1 CG321 CG331 NG2D1 120.0081 0 0.00 ! NRQ, by ac_aa1 CG2DC1 CG331 CG331 NG2D1 120.0081 0 0.00 ! from CG2DC1 CG321 CG331 NG2D1, sm035 CG2DC1 CG2R61 NG2D1 HGA4 30.00 0 0.00 ! HDZ1B, xxwy CG2DC1 CG2DC2 NG2P1 HGR52 13.00 0 0.00 ! SCH3, xxwy CG2DC2 CG2DC1 CG2O5 NG2D1 1.0000 0 0.00 ! TQQ, by ac_aa CG2DC2 CG2R61 NG2D1 HGA4 30.00 0 0.00 ! HDZ1B, xxwy CG2DC2 CG2DC1 NG2P1 HGR52 13.00 0 0.00 ! SCH3, xxwy CG2N1 NG321 NG321 NG2D1 85.00 0 0.00 ! MGU1, methylguanidine CG2N1 NG2P1 NG2P1 NG2P1 40.00 0 0.00 ! PROT 5.75->40.0 GUANIDINIUM (KK) CG2N1 NG2D1 NG311 NG321 85.00 0 0.00 ! MGU2, methylguanidine2 CG2N2 NG2P1 NG2P1 CG2R51 26.00 0 0.00 ! RCG, yxu, RNA CG2N2 NG2P1 NG2P1 CG2R61 30.00 0 0.00 ! BAMI, benzamidinium; from AMDN, amidinium; pram CG2N2 NG2P1 NG2P1 CG331 30.00 0 0.00 ! AMDN, amidinium, sz (verified by pram) CG2N2 NG2D1 NG2D1 SG311 30.00 0 0.00 ! ABSB, amide base, sr CG2N2 NG2D1 NG321 SG311 32.00 0 0.00 ! MT2A, fylin CG2O1 CG2D1O NG2S1 OG2D1 120.0000 0 0.00 ! from CG2O1 CG2DC1 NG2S1 OG2D1, PENALTY= 4 DYA CG2O1 CG2DC1 NG2D1 OG2D1 120.00 0 0.00 ! ABSB, amide base, sr CG2O1 CG2DC1 NG2S1 OG2D1 120.00 0 0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD CG2O1 CG2DC1 NG2S2 OG2D1 120.00 0 0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD CG2O1 CG2DC2 NG2S1 OG2D1 120.00 0 0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD CG2O1 CG2DC2 NG2S2 OG2D1 120.00 0 0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD CG2O1 CG2R51 NG2S1 OG2D1 70.00 0 0.00 ! INCA model for D3R, xxwy CG2O1 CG2R61 NG2D1 OG2D1 120.00 0 0.00 ! ABBM, amide base, sr CG2O1 CG2R61 NG2S1 OG2D1 120.00 0 0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD CG2O1 CG2R61 NG2S2 OG2D1 120.00 0 0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD CG2O1 CG2R62 NG2S2 OG2D1 120.00 0 0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD CG2O1 CG311 NG2D1 OG2D1 44.0020 0 0.00 ! XYG, by ac_aa CG2O1 CG311 NG2S0 OG2D1 120.00 0 0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD CG2O1 CG311 NG2S1 OG2D1 120.00 0 0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD CG2O1 CG311 NG2S2 OG2D1 120.00 0 0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD CG2O1 CG311 NG311 OG2D1 120.00 0 0.00 ! AMS1, xxwy, from PROT NMA Vibrational Modes (LK) WILDCARD CG2O1 CG314 NG2S2 OG2D1 120.0000 0 0.00 ! from CG2O1 CG311 NG2S2 OG2D1, PENALTY= 0.1 DDE DDEP CG2O1 CG321 NG2S0 OG2D1 120.00 0 0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD CG2O1 CG321 NG2S1 OG2D1 120.00 0 0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD CG2O1 CG321 NG2S2 OG2D1 120.00 0 0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD CG2O1 CG331 NG2D1 OG2D1 56.6497 0 0.00 ! NRQ, by ac_aa !CG2O1 CG331 NG2D1 OG2D1 120.00 0 0.00 ! ABMM, amide base, sr !CG2O1 CG331 NG2D1 OG2D1 120.00 0 0.00 ! ABMM, amide base, sr CG2O1 CG331 NG2S0 OG2D1 71.00 0 0.00 ! DMA, Dimethylacetamide, xxwy CG2O1 CG331 NG2S1 OG2D1 120.00 0 0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD CG2O1 CG331 NG2S2 OG2D1 120.00 0 0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD CG2O1 CG3C50 NG2S1 OG2D1 120.0000 0 0.00 ! from CG2O1 CG3C51 NG2S1 OG2D1, penalty= 0.6, sm239 CG2O1 CG3C51 NG2S0 OG2D1 120.00 0 0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD CG2O1 CG3C51 NG2S1 OG2D1 120.00 0 0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD CG2O1 CG3C51 NG2S2 OG2D1 120.00 0 0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD CG2O1 CG3C53 NG2S0 OG2D1 120.00 0 0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD CG2O1 CG3C53 NG2S1 OG2D1 120.00 0 0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD CG2O1 CG3C53 NG2S2 OG2D1 120.00 0 0.00 ! PROT NMA Vibrational Modes (LK) WILDCARD CG2O1 CG321 NG2S1 SG2D1 66.3798 0 0.00 ! GL3, by ac_aa CG2O1 NG2S0 OG2D1 HGR52 50.00 0 0.00 ! DMF, Dimethylformamide, xxwy CG2O1 NG2S1 OG2D1 HGR52 66.00 0 0.00 ! amba, from CG2O1 NG2S2 OG2D1 HGR52, yxu, RNA CG2O1 NG2S2 OG2D1 HGR52 66.00 0 0.00 ! FORM, formamide, xxwy CG2O2 CG2R61 OG2D1 OG302 72.00 0 0.00 ! MBOA, methyl benzoate; MOLVIB looks good; jal CG2O2 CG311 OG2D1 OG302 62.00 0 0.00 ! PROT & LIPID WILDCARD; from MAS, methyl acetate; xxwy CG2O2 CG321 OG2D1 OG302 62.00 0 0.00 ! PROT & LIPID WILDCARD; from MAS, methyl acetate; xxwy CG2O2 CG331 OG2D1 OG302 62.00 0 0.00 ! MAS, methyl acetate, xxwy CG2O2 CG321 OG2D1 OG303 62.0000 0 0.00 ! from CG2O2 CG321 OG2D1 OG302, PENALTY= 5.5 PHD PHDP CG2O2 CG2DC1 OG2D1 OG311 53.9853 0 0.00 ! DYAP, by ac_aa CG2O2 CG2R61 OG2D1 OG311 53.00 0 0.00 ! ZOIC, benzoic acid; MOLVIB 1% low (55 would be spot on); jal CG2O2 CG311 OG2D1 OG311 65.00 0 0.00 ! PROT & LIPID WILDCARD; ACEH, acetic acid; xxwy CG2O2 CG321 OG2D1 OG311 65.00 0 0.00 ! PROT & LIPID WILDCARD; ACEH, acetic acid; xxwy CG2O2 CG331 OG2D1 OG311 65.00 0 0.00 ! ACEH, acetic acid, xxwy CG2O2 CG2R61 OG2D1 SG311 61.8892 0 0.00 ! JJJ, by ac_aa CG2O2 CG321 OG2D1 SG311 66.2941 0 0.00 ! MCS, by ac_aa and asbb, PC, 2020 !CG2O2 CG321 OG2D1 SG311 65.00 0 0.00 ! asbb, PC, 2020 CG2O2 CG331 OG2D1 SG311 48.7641 0 0.00 ! CYG, by ac_aa CG2O2 OG2D1 OG311 HGR52 75.00 0 0.00 ! FORH, formic acid, xxwy CG2O3 OG2D2 OG2D2 CG2DC1 96.00 0 0.00 ! PROT 90.0->96.0 acetate, single impr (KK) WILDCARD CG2O3 OG2D2 OG2D2 CG2DC2 96.00 0 0.00 ! PROT 90.0->96.0 acetate, single impr (KK) WILDCARD CG2O3 OG2D2 OG2D2 CG2O5 96.00 0 0.00 ! PROT 90.0->96.0 acetate, single impr (KK) WILDCARD CG2O3 OG2D2 OG2D2 CG2R61 96.00 0 0.00 ! PROT 90.0->96.0 acetate, single impr (KK) WILDCARD CG2O3 OG2D2 OG2D2 CG301 96.00 0 0.00 ! PROT 90.0->96.0 acetate, single impr (KK) WILDCARD CG2O3 OG2D2 OG2D2 CG311 96.00 0 0.00 ! PROT 90.0->96.0 acetate, single impr (KK) correct conversion from wildcard CC X X CT1 which itself may or may not be correct CG2O3 OG2D2 OG2D2 CG314 96.00 0 0.00 ! PROT 90.0->96.0 acetate, single impr (KK) WILDCARD CG2O3 OG2D2 OG2D2 CG321 96.00 0 0.00 ! PROT 90.0->96.0 acetate, single impr (KK) correct conversion from wildcard CC X X CT2 which itself may or may not be correct CG2O3 OG2D2 OG2D2 CG322 96.0000 0 0.00 ! from CG2O3 OG2D2 OG2D2 CG321, PENALTY= 5.5 FGA4 CG2O3 OG2D2 OG2D2 CG324 96.00 0 0.00 ! 5DU, yxu, RNA CG2O3 OG2D2 OG2D2 CG331 96.00 0 0.00 ! PROT 90.0->96.0 acetate, single impr (KK) correct conversion from wildcard CC X X CT3 which itself may or may not be correct CG2O3 OG2D2 OG2D2 NG2S1 55.0943 0 0.00 ! KCX, by ac_aa CG2O3 OG2D2 OG2D2 HGR52 67.00 0 0.00 ! FORA, formate, sz !CG2O4 CG3C41 OG3C51 OG2D1 60.00 0 0.00 ! 2OXT, ozyo, 04/19 CG2O4 CG3C41 CG3C41 OG2D3 20.00 0 0.00 ! 3OXT, ozyo CG2O4 CG3C41 OG2D1 OG3C51 60.00 0 0.00 ! 2oxt, ozyo, 04/19 CG2O4 CG2DC1 OG2D1 HGR52 14.00 0 0.00 ! RETINOL RTAL unmodified CG2O4 CG2DC2 OG2D1 HGR52 14.00 0 0.00 ! RETINOL RTAL unmodified CG2O4 CG2R61 OG2D1 HGR52 53.00 0 0.00 ! ALDEHYDE benzaldehyde unmodified CG2O4 CG2R62 OG2D1 HGR52 53.00 0 0.00 ! 5FC, yxu, RNA CG2O4 CG311 OG2D1 HGR52 50.00 0 0.00 ! amba, from CG2O4 CG321 OG2D1 HGR52, yxu, RNA CG2O4 CG321 OG2D1 HGR52 50.00 0 0.00 ! PALD from acetaldehyde adm 11/08 CG2O4 CG331 OG2D1 HGR52 50.00 0 0.00 ! AALD acetaldehyde adm 11/08 CG2O5 CG2D1O CG2DC1 OG2D3 49.5173 0 0.00 ! TPQ, by ac_aa CG2O5 CG2DC1 CG2DC1 OG2D3 40.8547 0 0.00 ! TPQ, by ac_aa CG2O5 CG2DC1 CG2O5 OG2D3 72.0000 0 0.00 ! TRQ, by ac_aa CG2O5 CG2DC1 CG331 OG2D3 88.00 0 0.00 ! BEON, butenone, kevo CG2O5 CG2DC2 CG2DC2 OG2D3 87.3668 0 0.00 ! CR8D, by ac_aa CG2O5 CG2DC2 CG2R51 OG2D3 68.6691 0 0.00 ! TQQ, by ac_aa CG2O5 CG2DC2 CG331 OG2D3 88.00 0 0.00 ! BEON, butenone, kevo CG2O5 CG2O3 CG2R61 OG2D3 72.00 0 0.00 ! BIPHENYL re-initialized by kevo from PHEK, phenyl ethyl ketone, mcs CG2O5 CG2O3 CG321 OG2D3 88.0000 0 0.00 ! from CG2O5 CG2DC1 CG331 OG2D3, PENALTY= 9.6 26P CG2O5 CG2O5 CG2R51 OG2D3 72.0000 0 0.00 ! TRQ, by ac_aa CG2O5 CG2R61 CG2R61 OG2D3 93.0395 0 0.00 ! PBF, by ac_aa CG2O5 CG2R61 CG311 OG2D3 72.00 0 0.00 ! BIPHENYL re-initialized by kevo from PHEK, phenyl ethyl ketone; mcs CG2O5 CG2R61 CG321 OG2D3 72.00 0 0.00 ! PHEK, phenyl ethyl ketone; mcs CG2O5 CG2R61 CG331 OG2D3 60.00 0 0.00 ! 3ACP, 3-acetylpyridine; PHMK, phenyl methyl ketone; mcs CG2O5 CG321 CG321 OG2D3 70.00 0 0.00 ! CHON, cyclohexanone; from ACO, acetone; yapol CG2O5 CG321 CG331 OG2D3 70.00 0 0.00 ! BTON, butanone; from ACO, acetone; yapol CG2O5 CG331 CG331 OG2D3 70.00 0 0.00 ! ketone, acetone adm 11/08 CG2O6 NG2D1 NG2S1 OG2D1 98.00 0 0.0 ! flavin CG2O6 NG2R51 NG2S1 OG2D1 60.00 0 0.00 ! TICA model for D3R, xxwy CG2O6 NG2S0 NG2S1 OG2D1 86.50 0 0.00 ! H2U, aa, RNA CG2O6 NG2S1 NG2S1 OG2D1 80.00 0 0.00 ! H2U, yxu, RNA CG2O6 NG2S1 NG2S2 OG2D1 80.0000 0 0.00 ! from CG2O6 NG2S2 NG2S2 OG2D1, PENALTY= 1 CIR CG2O6 NG2S2 NG2S2 OG2D1 80.00 0 0.00 ! UREA, Urea CG2O6 OG302 OG302 OG2D1 145.00 0 0.00 ! DMCA, dimethyl carbonate, xxwy CG2O6 OG2D2 OG2D2 OG2D2 107.00 0 0.00 ! PROTMOD carbonate CG2O6 NG2S0 OG2D1 OG302 62.0000 0 0.00 ! from CG2O6 NG2S1 OG2D1 OG302, penalty= 1 BXT CG2O6 NG2S1 OG2D1 OG302 62.00 0 0.00 ! DMCB, dimehtyl carbamate, xxwy CG2O6 OG2D2 OG2D2 OG311 85.00 0 0.00 ! CO31, bicarbonate, xxwy CG2O6 NG2S1 NG2S2 SG2D1 83.1978 0 0.00 ! THIC, by ac_aa CG2O6 SG311 SG311 SG2D1 80.00 0 0.00 ! DMTT, dimethyl trithiocarbonate, kevo CG2O6 NG2S2 OG2D1 SG311 45.2736 0 0.00 ! QCS, by ac_aa CG2R53 CG311 NG2R50 NG2R51 1.0000 0 0.00 ! MDO, by ac_aa, canonical ordering CG2R53 CG251O NG2R51 OG2D1 90.0000 0 0.00 ! from CG2R53 CG25C1 NG2R51 OG2D1, PENALTY= 0.5 PIA SWG CR2 CRF CRQ DYG MDO NRQ CG2R53 CG251O NG2R53 OG2D1 90.00 0 0.00 ! MRDN, methylidene rhodanine, kevo & xxwy from 2PDO WILDCARD CG2R53 CG252O NG2R53 OG2D1 90.00 0 0.00 ! MRDN, methylidene rhodanine, kevo & xxwy from 2PDO WILDCARD CG2R53 CG25C1 NG2R51 OG2D1 90.00 0 0.00 ! MEOI, methyleneoxindole, kevo & xxwy from 2PDO WILDCARD CG2R53 CG25C2 NG2R51 OG2D1 90.00 0 0.00 ! MEOI, methyleneoxindole, kevo & xxwy from 2PDO WILDCARD CG2R53 CG3C41 NG2R43 OG2D1 120.00 0 0.00 ! AZDO, 2-azetidinone, kevo CG2R53 CG3C50 NG2R53 OG2D1 110.00 0 0.00 ! MSCH model for D3R, xxwy CG2R53 CG3C51 NG2R53 OG2D1 90.0000 0 0.00 ! from CG2R53 CG3C52 NG2R53 OG2D1, PENALTY= 0.4 SUI 6V1 CG2R53 CG3C52 NG2R53 OG2D1 90.00 0 0.00 !90 120 2PDO, 2-pyrrolidinone, kevo CG2R53 NG2R53 NG2R53 OG2D1 90.00 0 0.00 ! MHYO, 5-methylenehydantoin, xxwy from 2PDO WILDCARD CG2R53 CG2R51 OG2D1 OG3C51 28.60 0 0.00 ! B2FO, 5H-furan-2-one, ctsai CG2R53 CG3C52 OG2D1 OG3C51 45.00 0 0.00 ! GBL, Gamma-butyrolactone, ctsai CG2R53 NG2R53 OG2D1 SG311 43.00 0 0.00 ! MTDO, 5-methylene-2,4-thiazolidinedione, xxwy CG2R53 NG2R53 SG2D1 SG311 43.00 0 0.00 ! MRDN, methylidene rhodanine, kevo & xxwy CG2R62 CG2R62 NG2R62 OG311 0.00 0 0.00 ! enoU, yxu, RNA CG2R63 CG2R62 CG2R62 OG2D4 15.00 0 0.00 ! 4PYO, 4(1H)-pyridinone, isg CG2R63 CG2R62 NG2R61 OG2D4 90.00 0 0.00 ! NA T/O4, adm jr. 11/97 correct conversion CG2R63 CG2R62 NG2R62 OG2D4 60.00 0 0.00 ! 1PC, yxu, RNA CG2R63 CG2R62 NG2R67 OG2D4 90.00 0 0.00 ! 1PH2PO, 1-phenyl-2(1H)-pyridinone; from CG2R63 CG2R62 NG2R61 OG2D4, NA; isg CG2R63 CG2RC0 NG2R61 OG2D4 90.00 0 0.00 ! NA G correct conversion CG2R63 CG2RC0 NG2RC0 OG2D4 52.00 0 0.00 ! DWG, from CG2R63 CG2RC0 NG2R61 OG2D4, yxu, RNA CG2R63 NG2P1 NG2R61 OG2D4 78.00 0 0.00 ! CYTp, yxu, TO BE OPTIMIZED, RNA CG2R63 NG2R61 NG2R61 OG2D4 90.00 0 0.00 ! RESI URAC, uracil, xxwy, from NA U WILDCARD CG2R63 NG2R61 NG2R62 OG2D4 90.00 0 0.00 ! RESI CYT, cytosine, NA U WILDCARD CG2R63 NG2R61 NG2R67 OG2D4 90.00 0 0.00 ! 3PHURA, 3-phenyl-2,4(1H,3H)-pyrimidinedione; from CG2R63 NG2R61 NG2R61 OG2D4, URAC from NA; isg CG2R63 CG2R62 OG2D4 OG3R60 51.00 0 0.00 ! RIN, coumarin, isg CG2R63 CG2R61 NG2R61 SG2D1 31.00 0 0.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg CG2R63 CG2R61 NG2R67 SG2D1 39.00 0 0.00 ! 3PH24S, 2,3-dihydro-3-phenyl-2-thioxo-4(1H)pyrimidinethione; from CG2R63 CG2R62 NG2R61 SG2D1, YTS2; isg CG2R63 CG2R62 NG2R61 SG2D1 39.00 0 0.00 ! YT2S, 3,4-dihydro-4-thioxo-2(1H)-quinazolinone, isg CG2R63 CG2R62 NG2R67 SG2D1 39.00 0 0.00 ! 3PH4SR, 2,3-dihydro-3-phenyl-2-oxo-4(1H)pyrimidinethione; from CG2R63 CG2R62 NG2R61 SG2D1, YTS2; isg CG2R63 NG2R61 NG2R61 SG2D1 84.00 0 0.00 ! YTS2, 2,4(1H,3H)-quinazolinedithione, isg CG2R63 NG2R61 NG2R62 SG2D1 58.00 0 0.00 ! 2SC, from 2SU, yxu, RNA CG2R63 NG2R61 NG2R67 SG2D1 84.00 0 0.00 ! 3PH2SR, 2,3-dihydro-3-phenyl-2-thioxo-4(1H)pyrimidinone; from CG2R63 NG2R61 NG2R61 SG2D1, YTS2; isg CG2R63 NG2R61 NG2R61 SEGD1 58.00 0 0.00 ! SEU, yxu, to be reoptimized, RNA CG2R64 NG2P1 NG2P1 CG2R61 52.00 0 0.00 ! CYTp, yxu, TO BE OPTIMIZED, RNA CG2R64 NG2P1 NG2P1 CG2R62 52.00 0 0.00 ! CYTp, B3MC, yxu, TO BE OPTIMIZED, RNA CG2R64 NG2P1 NG2P1 CG2RC0 52.00 0 0.00 ! ADEp, B1MA, from 3MC, yxu, TO BE OPTIMIZED, RNA CG2R64 CG2R61 NG2D1 NG2P1 28.00 0 0.00 ! K2C, yxu, TO BE OPTIMIZED, RNA CG2R64 NG2P1 NG2P1 NG2P1 47.00 0 0.00 ! K2C, yxu, TO BE OPTIMIZED, RNA CG2R64 HGP2 HGP2 NG2P1 -1.00 0 0.00 ! 3MC, yxu, slack TO BE OPTIMIZED, RNA CG2R64 CG2R62 NG2D1 NG2R61 42.00 0 0.00 ! 3MCn, slack TO BE OPTIMIZED, RNA CG2R64 CG2RC0 NG2D1 NG2R61 42.00 0 0.00 ! 1MAn, from 3MCn, yxu, slack TO BE OPTIMIZED, RNA CG2R64 CG2R61 NG2D1 NG2R62 42.00 0 0.00 ! K2Cn, from 3MCn, yxu, RNA CG2R64 CG2R61 NG2P1 NG2R62 42.00 0 0.00 ! 34HC, from 3MCn, yxu, TO BE OPTIMIZED, RNA CG2R64 CG2RC0 NG2R62 NG2S0 22.00 0 0.00 ! m6pa, yxu ##check!!, RNA CG2R64 CG2R61 NG2R60 NG2S1 19.00 0 0.00 ! 2AMP, 2-acetamide pyridine,xxwy CG2R64 CG2R62 NG2R62 NG2S1 19.00 0 0.00 ! 4AC, from CG2R64 CG2R61 NG2R60 NG2S1, yxu, RNA CG2R64 CG2RC0 NG2R62 NG2S1 40.00 0 0.00 ! 26A, yxu manually added, RNA CG2R64 CG2R61 NG2R62 NG2S3 60.00 0 0.00 ! 2SC, from CG2R64 CG2R62 NG2R62 NG2S3, from NA36, RNA CG2R64 CG2R62 NG2R62 NG2S3 60.00 0 0.00 ! NA C CG2R64 CG2RC0 NG2R62 NG2S3 40.00 0 0.00 ! NA A CG2R64 NG2R61 NG2R62 NG2S3 40.00 0 0.00 ! NA G CG2R64 NG2R62 NG2R62 NG2S3 40.00 0 0.00 ! 7MGe , from CG2R64 NG2R61 NG2R62 NG2S3, not optimized, yxu, RNA CG2R64 CG2R62 NG2R62 NG301 40.00 0 0.00 ! TMC, yxu CG2R64 CG2RC0 NG2R62 NG301 40.00 0 0.00 ! M6A, yxu CG2R64 NG2R61 NG2R62 NG301 40.00 0 0.00 ! M2G, from TMC, yxu, RNA CG2R64 CG2R62 NG2R62 NG311 48.00 0 0.00 ! 4MC, yxu, RNA CG2R64 CG2RC0 NG2R62 NG311 50.00 0 0.00 ! 6MA, yxu manually added, RNA CG2R64 NG2R61 NG2R62 NG311 40.00 0 0.00 ! 2MG, from K2Cn, yxu, RNA NG2O1 OG2N1 OG2N1 CG324 53.60 0 0.00 ! NIPR, nitropropane, abar NG2O1 OG2N1 OG2N1 CG334 50.80 0 0.00 ! NIME, nitromethane, abar NG2S3 HGP4 HGP4 CG2R61 -2.50 0 0.00 ! -2.0 PYRIDINE aminopyridine 11/10 kevo: sic! Compensates for in-plane force from CG2R61 CG2R61 NG2S3 HGP4 NG2S3 HGP4 HGP4 CG2R64 9.00 0 0.00 ! NA GUA ADE CYT; from artificially planar 2APY, 2-aminopyridine parameter set (12/2010); xxwy & kevo NONBONDED nbxmod 5 atom cdiel fshift vatom vdistance vfswitch - cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5 !see mass list above for better description of atom types !hydrogens HGA1 0.0 -0.0450 1.3400 ! alkane, igor, 6/05 HGA2 0.0 -0.0350 1.3400 ! alkane, igor, 6/05 HGA3 0.0 -0.0240 1.3400 ! alkane, yin and mackerell, 4/98 HGA4 0.0 -0.0310 1.2500 ! alkene, yin,adm jr., 12/95 HGA5 0.0 -0.0260 1.2600 ! alkene, yin,adm jr., 12/95 HGA6 0.0 -0.0280 1.3200 ! fluoro_alkanes HGA7 0.0 -0.0300 1.3000 ! fluoro_alkanes HGAAM0 0.0 -0.0280 1.2800 ! aliphatic amines HGAAM1 0.0 -0.0280 1.2800 ! aliphatic amines HGAAM2 0.0 -0.0400 1.2600 ! aliphatic amines HGP1 0.0 -0.0460 0.2245 ! polar H HGP2 0.0 -0.0460 0.2245 ! small polar Hydrogen, charged systems HGP3 0.0 -0.1000 0.4500 ! methanethiol pure solvent, adm jr., 6/22/92 HGP4 0.0 -0.0460 0.2245 ! polar H, conjugated amines (NA bases) HGP5 0.0 -0.0460 0.7000 ! polar H on quarternary amine (choline) HGPAM1 0.0 -0.0090 0.8750 ! aliphatic amines HGPAM2 0.0 -0.0100 0.8750 ! aliphatic amines HGPAM3 0.0 -0.0120 0.8700 ! aliphatic amines HGR51 0.0 -0.0300 1.3582 ! benzene HGR52 0.0 -0.0460 0.9000 ! adm jr., 6/27/90, his HGR53 0.0 -0.0460 0.7000 ! adm jr., 6/27/90, his HGR61 0.0 -0.0300 1.3582 ! benzene HGR62 0.0 -0.0460 1.1000 ! intermediate aromatic Hvdw HGR63 0.0 -0.0460 0.9000 ! nad/ppi, jjp1/adm jr. HGR71 0.0 -0.0300 1.3582 ! benzene !HGTIP3 0.0 -0.0460 0.2245 ! PROT TIP3P HYDROGEN PARAMETERS !carbons CG1T1 0.0 -0.1670 1.8400 ! 2BTY, 2-butyne, kevo & rima CG1T2 0.0 -0.1032 1.9925 ! PRPY, propyne, rima & kevo CG1N1 0.0 -0.1800 1.8700 ! ACN, acetonitrile; 3CYP, 3-cyanopyridine, kevo CG2D1 0.0 -0.0680 2.0900 ! alkene, yin,adm jr., 12/95 CG2D2 0.0 -0.0640 2.0800 ! alkene, yin,adm jr., 12/95 CG2D1O 0.0 -0.0680 2.0900 ! double bond carbon adjacent to O (pyran) CG2D2O 0.0 -0.0680 2.0900 ! double bond carbon adjacent to O (pyran) CG2DC1 0.0 -0.0680 2.0900 ! Butadiene CG2DC2 0.0 -0.0680 2.0900 ! Butadiene CG2DC3 0.0 -0.0640 2.0800 ! Butadiene CG2N1 0.0 -0.1100 2.00 ! NMA pure solvent, adm jr., 3/3/93 CG2N2 0.0 -0.1100 2.00 ! same as CG2N1 of NMA pure solvent, adm jr., 3/3/93 CG2O1 0.0 -0.1100 2.00 ! NMA pure solvent, adm jr., 3/3/93 CG2O2 0.0 -0.0980 1.7000 ! methyl acetate update viv 12/29/06 CG2O3 0.0 -0.0700 2.00 ! acetate heat of solvation CG2O4 0.0 -0.0600 1.8000 ! adm, acetaldehyde, 11/08 CG2O5 0.0 -0.0900 2.00 ! adm, acetone, 11/08 CG2O6 0.0 -0.0700 2.00 ! UREA, CO3 (carbonate) from acetate heat of solvation CG2O7 0.0 -0.0580 1.5630 ! carbon dioxide, JES CG2R51 0.0 -0.0500 2.1000 ! INDO/TRP; bulk solvent of 10 maybridge cmpds (kevo) CG2R52 0.0 -0.0200 2.2000 ! PYRZ, pyrazole; bulk solvent of 3 maybridge cmpds (kevo); consistent with CG2R64 CG2R53 0.0 -0.0200 2.2000 ! IMIA, imidazole; bulk solvent of 5 maybridge cmpds (kevo); consistent with CG2R64 CG2R57 0.0 -0.0500 2.1000 ! bipyrroles; from CG2R51; lf CG25C1 0.0 -0.0680 2.0900 ! same as CG2DC1 but in 5-membered ring with exocyclic double bond CG25C2 0.0 -0.0680 2.0900 ! same as CG2DC2 but in 5-membered ring with exocyclic double bond CG251O 0.0 -0.0680 2.0900 ! same as CG2D1O but in 5-membered ring with exocyclic double bond CG252O 0.0 -0.0680 2.0900 ! same as CG2D2O but in 5-membered ring with exocyclic double bond CG2R61 0.0 -0.0700 1.9924 ! INDO/TRP CG2R62 0.0 -0.0900 1.9000 ! NA CG2R63 0.0 -0.1000 1.9000 ! NA CG2R64 0.0 -0.0400 2.1000 ! PYRM, pyrimidine CG2R66 0.0 -0.0700 1.9000 ! NA dft CG2R67 0.0 -0.0700 1.9924 ! biphenyl CG2RC0 0.0 -0.0990 1.8600 ! INDO/TRP CG2R71 0.0 -0.0670 1.9948 ! Questionable extrapolation. TO BE REFINED! CG2RC7 0.0 -0.0990 1.8600 ! copied from INDO/TRP, ignoring single bond character ==> TO BE REFINED! ! THESE ARE IGOR'S ALKANE AND THF PARAMS CG301 0.0 -0.0320 2.00 0.0 -0.01 1.9 ! alkane (CT0), neopentane, from CT1, viv CG302 0.0 -0.0200 2.3000 ! fluoro_alkanes CG311 0.0 -0.0320 2.00 0.0 -0.01 1.9 ! alkane (CT1), isobutane, 6/05 viv CG312 0.0 -0.0420 2.0500 ! fluoro_alkanes CG314 0.0 -0.0310 2.1650 0.0 -0.01 1.9 ! extrapolation based on CG311, CG321 and CG324, kevo CG321 0.0 -0.0560 2.0100 0.0 -0.01 1.9 ! alkane (CT2), 4/98, yin, adm jr, also used by viv CG322 0.0 -0.0600 1.9000 ! fluoro_alkanes CG323 0.0 -0.1100 2.2000 ! methylthiolate to water and F.E. of solvation, adm jr. 6/1/92 CG324 0.0 -0.0550 2.1750 0.0 -0.01 1.9 ! PIP1,2,3 CG331 0.0 -0.0780 2.0500 0.0 -0.01 1.9 ! alkane (CT3), 4/98, yin, adm jr; Rmin/2 modified from 2.04 to 2.05 CG334 0.0 -0.0770 2.2150 0.0 -0.01 1.9 ! extrapolation based on CG331, CG321 and CG324, kevo CG3C50 0.0 -0.0360 2.0100 0.0 -0.01 1.9 ! extrapolation based on CG301, CG321 and CG3C52, kevo CG3C51 0.0 -0.0360 2.0100 0.0 -0.01 1.9 ! extrapolation based on CG311, CG321 and CG3C52, kevo CG3C52 0.0 -0.0600 2.0200 0.0 -0.01 1.9 ! CPEN, cyclopentane, 8/06 viv CG3C53 0.0 -0.0350 2.1750 0.0 -0.01 1.9 ! extrapolation based on (CG324, CG321 and CG3C51(ex)) or (CG311, CG321 and CG3C54(ex)), kevo CG3C54 0.0 -0.0590 2.1850 0.0 -0.01 1.9 ! extrapolation based on CG324, CG321 and CG3C52, kevo CG3C31 0.0 -0.0560 2.0100 0.0 -0.01 1.9 ! cyclopropane JMW (CT2), viv CG3C41 0.0 -0.0650 2.0200 0.0 -0.01 1.9 ! CBU, cyclobutane, lsk CG3RC1 0.0 -0.0320 2.00 0.0 -0.01 1.9 ! alkane (CT1), viv ! "highly specialized amine parameters" CG3AM0 0.0 -0.0700 1.9700 ! aliphatic amines CG3AM1 0.0 -0.0780 1.9800 ! aliphatic amines CG3AM2 0.0 -0.0800 1.9900 ! aliphatic amines !nitrogens NG1T1 0.0 -0.1800 1.7900 ! ACN, acetonitrile; 3CYP, 3-cyanopyridine, kevo !NG1D1 0.0 -0.0350 2.0300 ! terminal N in azides, lsk NG2D1 0.0 -0.2000 1.8500 ! deprotonated Schiff's base NG2S0 0.0 -0.2000 1.8500 0.0 -0.0001 1.85 ! PROT AcProNH2, ProNH2, AcProNHCH3 RLD NG2S1 0.0 -0.2000 1.8500 0.0 -0.20 1.55 ! 1,4 vdW allows the C5 dipeptide minimum to exist NG2S2 0.0 -0.2000 1.8500 ! PROT NG2S3 0.0 -0.2000 1.8500 ! PROT NG2O1 0.0 -0.2000 1.8500 ! NITR, nitrobenzene NG2P1 0.0 -0.2000 1.8500 ! protonated Schiff's base NG2R43 0.0 -0.2000 1.8500 ! AZDO, 2-azetidinone; from 2PDO; lsk NG2R50 0.0 -0.2000 1.8500 ! IMIA, Imidazole from IMIA/HS[DE]; originally from prot backbone - probably not ideal NG2R51 0.0 -0.2000 1.8500 ! PYRL, Pyrrole; IMIA, Imidazole from IMIA/HS[DE] and INDO/TRP; originally from prot backbone - probably not ideal NG2R52 0.0 -0.2000 1.8500 ! IMIM, imidazolium from IMIM/HSP; originally from prot backbone - probably not ideal NG2R53 0.0 -0.2000 1.8500 ! amide in 5-memebered ring (slightly pyramidized), 2PDO, kevo NG2R57 0.0 -0.2000 1.8500 ! bipyrroles; from NG2R51; lf NG2R60 0.0 -0.0600 1.8900 ! PYR1, pyridine NG2R61 0.0 -0.2000 1.8500 ! NA NG2R62 0.0 -0.0500 2.0600 ! PYRM, pyrimidine NG2R67 0.0 -0.2000 1.8500 ! N-phenyl pyridinones etc.; from NG2R61; isg NG2RC0 0.0 -0.2000 1.8500 ! 6/5-mem ring bridging N, indolizine, INDZ, kevo NG301 0.0 -0.0350 2.00 ! aliphatic amines NG311 0.0 -0.0450 2.00 ! aliphatic amines NG321 0.0 -0.0600 1.9900 ! aliphatic amines NG331 0.0 -0.0700 1.9800 ! aliphatic amines NG3C51 0.0 -0.2000 1.8500 ! 2PRL, 2-pyrroline, kevo NG3N1 0.0 -0.0600 2.0500 ! HDZN, hydrazine, ed NG3P0 0.0 -0.2000 1.8500 ! LIPID, quarternary amine NG3P1 0.0 -0.2000 1.8500 ! PIP, tertiary amine NG3P2 0.0 -0.2000 1.8500 ! N-terminal proline; from +ProNH2 RLD 9/28/90 NG3P3 0.0 -0.2000 1.8500 ! NA OG2D1 0.0 -0.1200 1.7000 0.0 -0.12 1.40 ! carbonyl. Also consistent with adm, acetaldehyde, 11/08 OG2D2 0.0 -0.1200 1.7000 ! PROT OG2D3 0.0 -0.0500 1.7000 0.0 -0.12 1.40 ! adm, acetone, 11/08 OG2D4 0.0 -0.1200 1.7000 ! NA OG2D5 0.0 -0.1650 1.6920 ! carbon dioxide, JES OG2N1 0.0 -0.1200 1.7000 ! NITR, nitrobenzene OG2P1 0.0 -0.1200 1.7000 ! NA OG2R50 0.0 -0.1200 1.7000 ! FURA, furan OG3R60 0.0 -0.1000 1.6500 ! PY01, PY02, pyran; LJ from THP, sng 1/06 OG301 0.0 -0.1000 1.6500 ! ether; LJ from THP, sng 1/06 !SHOULD WE HAVE A SEPARATE ENOL ETHER??? IF YES, SHOULD WE MERGE IT WITH OG3R60??? OG302 0.0 -0.1000 1.6500 ! ester; LJ from THP, sng 1/06 OG303 0.0 -0.1000 1.6500 ! phosphate/sulfate ester; LJ from THP, sng 1/06 OG304 0.0 -0.1000 1.6500 ! linkage oxygen in pyrophosphate/pyrosulphate OG311 0.0 -0.1921 1.7650 ! og MeOH and EtOH 1/06 (was -0.1521 1.7682) OG312 0.0 -0.1200 1.7500 ! PROT, anionic alcohol oxygen OG3C31 0.0 -0.1000 1.6500 ! epoxide; from ethers; sc OG3C51 0.0 -0.1000 1.6500 ! THF; LJ from THP, tetrahydropyran sng 1/06 OG3C61 0.0 -0.1000 1.6500 ! DIOX, dioxane; THP, tetrahydropyran sng 1/06 !SHOULD WE MERGE THIS WITH OG3R60??? !OGTIP3 0.0 -0.1521 1.7682 ! TIP3P OXYGEN PARAMETERS !sulphurs SG2D1 0.0 -0.5650 2.0500 ! DMTT, dimethyl trithiocarbonate, kevo SG2R50 0.0 -0.4500 2.00 ! THIP, thiophene SG311 0.0 -0.4500 2.00 ! methanethiol/ethylmethylsulfide pure solvent SG301 0.0 -0.3800 1.9750 ! dimethyldisulphide pure solvent SG302 0.0 -0.4700 2.2000 ! methylthiolate to water and F.E. of solvation, adm jr. 6/1/92 SG3O1 0.0 -0.4700 2.1000 ! methylsulfate SG3O2 0.0 -0.3500 2.00 ! from SG3O3 (ML Strader, SE Feller, JPC-A106(6),1074(2002)), xxwy SG3O3 0.0 -0.3500 2.00 ! ML Strader, SE Feller, JPC-A106(6),1074(2002), sz !halogens FGA1 0.0 -0.1350 1.6300 ! fluoro_alkanes FGA2 0.0 -0.1050 1.6300 ! fluoro_alkanes FGA3 0.0 -0.0970 1.6000 ! fluoro_alkanes FGP1 0.0 -0.0970 1.6000 ! Aluminum tetraflouride, ALF4 FGR1 0.0 -0.1200 1.7000 ! aromatic F, 1,3-difluorobenzene pure solvent CLGA1 0.0 -0.3430 1.9100 ! CLET, DCLE, chloroethane, 1,1-dichloroethane CLGA3 0.0 -0.3100 1.9100 ! TCLE BRGA1 0.0 -0.4800 1.9700 ! BRET BRGA2 0.0 -0.5300 2.0500 ! DBRE BRGA3 0.0 -0.5400 2.00 ! TBRE !miscellaneous !DUM 0.0 -0.00 0.00 ! dummy atom !HE 0.0 -0.02127 1.4800 ! helium !NE 0.0 -0.08545 1.5300 ! neon PG0 0.0 -0.5850 2.1500 ! neutral phosphate PG1 0.0 -0.5850 2.1500 ! phosphate -1 PG2 0.0 -0.5850 2.1500 ! phosphate -2 ALG1 0.0 -0.6500 2.00 ! Aluminum tetraflouride, ALF4 !Halogens with lone-pairs LPH 0.0 -0.00 0.0000 ! lone-pair on chlorine attached to aromatic, isg/fylin CLGR1 0.0 -0.2300 1.8600 ! CHLB, chlorobenzene, adjusted for lone-pair, fylin BRGR1 0.0 -0.3200 1.9800 ! BROB, bromobenzene, adjusted for lone-pair, fylin IGR1 0.0 -0.5200 2.2400 ! IODB, iodobenzene, adjusted for lone-pair, fylin SG2P1 0.0 -0.6308 2.0937 ! mono-thio S-P bond OG2S1 0.0 -0.1423 1.6796 ! mono-thio S-P bond SG2P2 0.0 -0.6199 2.0546 ! di-thio S-P bond SEGD1 0.0 -0.6230 2.1750 ! Se, starting from SG2D1 -0.5650 2.0500, TO BE OPTIMIZED, yxu BG201 0.0 -0.0380 2.5500 ! Boronic acid B NBFIX !!! IMPORTANT!!! !!! The following topology & parameter files should be read before reading top_all36_cgenff.rtf/par_all36_cgenff.prm !!! for correctly implementing the NBFIX between the chlorine with the lone-pair and the carbonyl oxygen in amides !!! 1) top_all36_prot.rtf/par_all36_prot.rtf !!! 2) top_all36_na.rtf/par_all36_na.rtf !!! 3) top_all36_carb.rtf/par_all36_carb.rtf !! !!======================================================================================================== !! Below are NBFIXs for chlorine/bromine and protein-model compounds Jan 12, 2018, fylin !!======================================================================================================= !! !!======================================================================================================== !! NBFIXs for chlorine/bromine and CGenFF model compounds. Jan 12, 2018, fylin !!======================================================================================================= !!!!! MEOH/PHEN NBFIX not required; initial results yield balanced HBD/HBA interactions !!!OG311 CLGR1 -0.35 3.60 ! CHLB..MEOH/PHEN ! ACEM N-CL/ (O-CL is based on CHLB and NMA which were already optimized ) NG2S2 CLGR1 -0.40 3.88 ! CHLB..ACME ! NMA N-CL/ (O-CL is based on CHLB and NMA which were already optimized ) NG2S1 CLGR1 -0.40 3.88 ! CHLB..NMA NG2P1 CLGR1 -1.05 3.50 ! CHLB..MGUA NG2R50 CLGR1 -0.46 3.42 ! CHLB..IMIA(NE2) NG2R51 CLGR1 -0.48 3.75 ! CHLB..IMIA(ND1-HD2)/INDO(NE1) NG3P3 CLGR1 -3.60 3.18 ! CHLB..MAMM OG2D1 CLGR1 -0.20 3.40 ! NMA (carbonyl oxygen in amide) and CL of CGenFF OG2D2 CLGR1 -2.50 2.80 ! CHLB..ACET ! MESH previously optimized SG311 CLGR1 -0.38 3.83 ! CHLB..MESH ; they are already in the prm for protein HGP3 CLGR1 -0.20 2.82 ! CHLB..MESH ; they are already in the prm for protein !-------------------------------------------------------- !!!!! MEOH/PHEN not necessary to change, initial results are in balance of HBD/HBA interactions !!!!!OG311 BRGR1 -0.36 3.68 ! BROB..MEOH/PHEN NG2S2 BRGR1 -0.30 4.05 ! BROB..ACEM NG2S1 BRGR1 -0.30 4.02 ! BROB..NMA OG2D1 BRGR1 -0.27 3.52 ! BROB..NMA/ACEM NG2R50 BRGR1 -0.22 3.61 ! BROB..IMIA(NE2) NG2R51 BRGR1 -0.72 3.80 ! BROB..IMIA(ND1-HD2)/INDO(NE1) !SG311 BRGR1 -0.49 3.70 ! BROB...MESH !HGP3 BRGR1 -0.24 2.97 ! BROB...MESH NG3P3 BRGR1 -3.65 3.33 ! BROB..MAMM NG2P1 BRGR1 -1.10 3.66 ! BROB..MGUA OG2D2 BRGR1 -1.25 2.98 ! BROB..ACET !!======================================================================================================== !! NBFIXs for chlorine/bromine and proteins. Jan 12, 2018, fylin !!======================================================================================================= !!!!! MEOH/PHEN not necessary to change, initial results are in balance of HBD/HBA interactions !!OH1 CLGR1 -0.35 3.60 ! CHLB..MEOH/PHEN-OG311 NH2 CLGR1 -0.40 3.88 ! CHLB..ACME-NG2S2 NH1 CLGR1 -0.40 3.88 ! CHLB..NMA-NG2S1, backbone N NR2 CLGR1 -0.46 3.42 ! CHLB..IMIA-NG2R50(NE2) NR1 CLGR1 -0.48 3.75 ! CHLB..IMIA-NG2R51(ND1-HD2) NY CLGR1 -0.48 3.75 ! CHLB..INDO-NG2R51(NE1) ! -SH already optimized for Kaushik system and put in the main toppar NH3 CLGR1 -3.60 3.18 ! CHLB..MAMM-NG3P3, larger eps was used to inprove interE NC2 CLGR1 -1.05 3.50 ! CHLB..MGUA-NG2P1, larger eps was used to inprove interE O CLGR1 -0.20 3.40 ! NMA, carbonyl oxygen in amide of protein OC CLGR1 -2.50 2.80 ! CHLB..ACET-OG2D2, larger eps was used to inprove interE S CLGR1 -0.38 3.83 ! NBFIX for cysteine sulphur HS CLGR1 -0.20 2.82 ! NBFIX for cysteine sulphur ! BROB !-------------------------------------------------------- !!!!! MEOH/PHEN not necessary to change, initial results are in balance of HBD/HBA interactions !!OH1 BRGR1 -0.36 3.68 ! BROB..MEOH/PHEN-OG311 NH2 BRGR1 -0.30 4.05 ! BROB..ACEM-NG2S2 NH1 BRGR1 -0.30 4.02 ! BROB..NMA-NG2S1, backbone N O BRGR1 -0.27 3.52 ! BROB..NMA/ACEM-OG2D1 NR2 BRGR1 -0.22 3.61 ! BROB..IMIA-NG2R50(NE2) NR1 BRGR1 -0.72 3.80 ! BROB..IMIA-NG2R51(ND1-HD2) NY BRGR1 -0.72 3.80 ! BROB..IMIA-NG2R51(NE1) SG311 BRGR1 -0.49 3.70 ! BROB..MESH, for cysteine SG311 sulphur HGP3 BRGR1 -0.24 2.97 ! BROB..MESH, for cysteine HGP3 sulphur NH3 BRGR1 -3.65 3.33 ! BROB..MAMM-NG3P3, larger eps was used to inprove interE NC2 BRGR1 -1.10 3.66 ! BROB..MGUA-NG2P1, larger eps was used to inprove interE OC BRGR1 -1.25 2.98 ! BROB..ACET-OG2D2, larger eps was used to inprove interE !!======================================================================================================== !! Below are NBFIXs for chlorine/bromine and carbohydrates, Mar 22, 2018, fylin !! - HO..CL/BR initial results are already good, nbfixs were not applied !!======================================================================================================= OC2D1 CLGR1 -0.20 3.40 ! NMA, carbonyl oxygen in carbohydrate amides OC2D2 CLGR1 -2.50 2.80 ! from CLGR1 OG2D2, ACET OC2D3 CLGR1 -0.20 3.40 ! from CLGR1 OG2D1, NMA OC2D4 CLGR1 -0.20 3.40 ! from CLGR1 OG2D1, NMA OC2D2 BRGR1 -1.25 2.98 ! from BRGR1 OG2D2, ACET OC2D3 BRGR1 -0.27 3.52 ! from BRGR1 OG2D1, NMA OC2D4 BRGR1 -0.27 3.52 ! from BRGR1 OG2D1, NMA !======================================================================================================== !! Below are NBFIXs for chlorine/bromine and lipids, Mar 22, 2018, fylin !!======================================================================================================= OBL CLGR1 -0.20 3.40 ! from CLGR1 OG2D1, NMA NH3L CLGR1 -3.60 3.18 ! from NG3P3 CLGR1, MAMM OCL CLGR1 -2.50 2.80 ! from CLGR1 OG2D2, ACET OBL BRGR1 -0.27 3.52 ! from BRGR1 OG2D1, NMA NH3L BRGR1 -3.65 3.33 ! from NG3P3 BRGR1, MAMM OCL BRGR1 -1.25 2.98 ! from BRGR1 OG2D2, ACET !======================================================================================================== !! Below are NBFIXs for chlorine/bromine and nucleic acid Mar 22, 2018, fylin !!======================================================================================================= NN1 CLGR1 -0.40 3.88 ! from CLGR1 NG2S2, ACEM NN2 CLGR1 -0.48 3.75 ! from CLGR1 NG2R51, NH-IMID NN2U CLGR1 -0.48 3.75 ! from CLGR1 NG2R51, NH-IMID NN2G CLGR1 -0.48 3.75 ! from CLGR1 NG2R51, HN-IMID NN3 CLGR1 -0.46 3.42 ! from CLGR1 NG2R50, N-IMID NN3A CLGR1 -0.46 3.42 ! from CLGR1 NG2R50, N-IMID NN3G CLGR1 -0.46 3.42 ! from CLGR1 NG2R50, N-IMID NN4 CLGR1 -0.46 3.42 ! from CLGR1 NG2R50, N-IMID ON1 CLGR1 -0.20 3.40 ! from CLGR1 OG2D1, NMA ON1C CLGR1 -0.20 3.40 ! from CLGR1 OG2D1, NMA NN1 BRGR1 -0.30 4.05 ! from BRGR1 NG2S2, ACEM NN2 BRGR1 -0.72 3.80 ! from BRGR1 NG2R51, NH-IMID NN2U BRGR1 -0.72 3.80 ! from BRGR1 NG2R51, NH-IMID NN2G BRGR1 -0.72 3.80 ! from BRGR1 NG2R51, HN-IMID NN3 BRGR1 -0.22 3.61 ! from BRGR1 NG2R50, N-IMID NN3A BRGR1 -0.22 3.61 ! from BRGR1 NG2R50, N-IMID NN3G BRGR1 -0.22 3.61 ! from BRGR1 NG2R50, N-IMID NN4 BRGR1 -0.22 3.61 ! from BRGR1 NG2R50, N-IMID ON1 BRGR1 -0.27 3.52 ! from BRGR1 OG2D1, NMA ON1C BRGR1 -0.27 3.52 ! from BRGR1 OG2D1, NMA HBOND CUTHB 0.5 ! If you want to do hbond analysis (only), then use ! READ PARAM APPEND CARD ! to append hbond parameters from the file: par_hbond.inp END