loop_ _ref_lib_reference.id _ref_lib_reference.details CNS 'CNS VERSION 0.5 PARAMETER FILE MASSES' AMBER 'AMBER PARMETERS VERSION 96' CCP4 'CCP4 REFMAC ALEXEI VAGIN PARAMETERS' CHARMM 'CHARMM22' loop_ _ref_lib_atom.type _ref_lib_atom.reference_id _ref_lib_atom.element _ref_lib_atom.mass _ref_lib_atom.hb_type _ref_lib_atom.vdw_radius _ref_lib_atom.vdw_h_radius _ref_lib_atom.synonym_alternative_type _ref_lib_atom.details H CNS H 1.00800 ? ? ? ? ? HC CNS H 1.00800 ? ? ? ? ? HA CNS H 1.00800 ? ? ? ? ? HT CNS H 1.00800 ? ? ? ? 'TIPS3P WATER HYDROGEN' H CNS H 1.00800 N 1.468 ? ? ? HN CNS H 1.00800 ? ? ? ? 'CORRESP. TO H' H2 CNS H 1.00800 ? ? ? ? 'HYDROGEN IN -NH2' HO CNS H 1.00800 ? ? ? ? ? CC CNS C 12.01100 ? ? ? ? 'CARBOHYDRATE CARBON' CC6 CNS C 12.01100 ? ? ? ? 'CARBOHYDRATE CARBON, EXOCYCLIC C6' CCE CNS C 12.01100 ? ? ? ? 'CARBOHYDRATE CARBON, EQUATORIAL C1' CCA CNS C 12.01100 ? ? ? ? 'CARBOHYDRATE CARBON, AXIAL C1' CM CNS C 12.01100 ? ? ? ? 'CARBON IN CO' C CNS C 12.01150 N 1.800 1.800 ? 'WITHOUT HYDROGEN ( CARBONYL C )' CH1E CNS C 12.01100 ? ? ? ? ? CH2G CNS C 12.01100 ? ? ? ? ? CH2P CNS C 12.01100 ? ? ? ? ? C5W CNS C 12.01100 ? ? ? ? ? CW CNS C 12.01100 ? ? ? ? ? CR1E CNS C 12.01100 ? ? ? ? ? C5 CNS C 12.01100 ? ? ? ? ? CRH CNS C 12.01100 ? ? ? ? ? CR1H CNS C 12.01150 N 1.800 1.900 ? 'CR1 CONNECTED TO 1 HYDROGEN ( CHA OF HEME )' CR1W CNS C 12.01100 ? ? ? ? ? CRHH CNS C 12.01100 ? ? ? ? ? CF CNS C 12.01100 ? ? ? ? ? CY CNS C 12.01100 ? ? ? ? ? CY2 CNS C 12.01100 ? ? ? ? ? C5R CNS C 12.01100 ? ? ? ? 'CORRESP. TO CH2E' C4R CNS C 12.01100 ? ? ? ? 'CORRESP. TO CH1E' C3R CNS C 12.01100 ? ? ? ? 'CORRESP. TO CH1E' C2R CNS C 12.01100 ? ? ? ? 'CORRESP. TO CH1E' C1R CNS C 12.01100 ? ? ? ? 'CORRESP. TO CH1E' C2G CNS C 12.01100 ? ? ? ? '(PREV CE)' C4G CNS C 12.01100 ? ? ? ? '(PREV CB)' C5G CNS C 12.01100 ? ? ? ? '(PREV CB)' C6G CNS C 12.01100 ? ? ? ? '(PREV CN)' C8G CNS C 12.01100 ? ? ? ? '(PREV CE)' C2A CNS C 12.01100 ? ? ? ? '(PREV CE)' C4A CNS C 12.01100 ? ? ? ? '(PREV CB)' C5A CNS C 12.01100 ? ? ? ? '(PREV CB)' C6A CNS C 12.01100 ? ? ? ? '(PREV CA)' C8A CNS C 12.01100 ? ? ? ? '(PREV CE)' C2P CNS C 12.01100 ? ? ? ? '(PREV CE)' C4P CNS C 12.01100 ? ? ? ? '(PREV CB)' C5P CNS C 12.01100 ? ? ? ? '(PREV CB)' C6P CNS C 12.01100 ? ? ? ? '(PREV CA)' C8P CNS C 12.01100 ? ? ? ? '(PREV CE)' C2C CNS C 12.01100 ? ? ? ? '(PREV CN)' C4C CNS C 12.01100 ? ? ? ? '(PREV CA)' C5C CNS C 12.01100 ? ? ? ? '(PREV CF)' C6C CNS C 12.01100 ? ? ? ? '(PREV CF)' C2T CNS C 12.01100 ? ? ? ? '(PREV CN)' C4T CNS C 12.01100 ? ? ? ? '(PREV CN)' C5T CNS C 12.01100 ? ? ? ? '(PREV CS)' C6T CNS C 12.01100 ? ? ? ? '(PREV CF)' CC3E CNS C 12.01100 ? ? ? ? '(PREV CF)' C2U CNS C 12.01100 ? ? ? ? '(PREV CN)' C4U CNS C 12.01100 ? ? ? ? '(PREV CA)' C5U CNS C 12.01100 ? ? ? ? '(PREV CF)' C6U CNS C 12.01100 ? ? ? ? '(PREV CF)' C4D CNS CH 13.01900 ? ? ? ? 'CORRESP. TO CH1E' C3D CNS CH 13.01900 ? ? ? ? 'CORRESP. TO CH1E' C2D CNS CH 13.01900 ? ? ? ? 'CORRESP. TO CH1E' C1D CNS CH 13.01900 ? ? ? ? 'CORRESP. TO CH1E' CH2E CNS CH2 14.02700 ? ? ? ? ? C5D CNS CH2 14.02700 ? ? ? ? 'CORRESP. TO CH2E' N CNS N 14.00670 N 1.600 1.600 ? 'WITHOUT HYDROGEN ( N OF PRO )' NR CNS N 14.00700 ? ? ? ? ? NH1 CNS N 14.00670 D 1.600 1.650 ? 'CONNECTED TO 1 HYDROGEN ( N OF MAIN CHAIN )' NH2 CNS N 14.00670 D 1.600 1.700 ? 'CONNECTED TO 2 HYDROGEN ( NE2 OF GLU )' NH3 CNS N 14.00700 ? ? ? ? ? NC2 CNS N 14.00670 D 1.600 1.700 ? 'CONNECTED TO 2 HYD. IN A CHARGED GROUP ( NH2 OF ARG )' N2 CNS N 14.00670 ? ? ? ? 'NITROGEN IN -NH2' NNA CNS N 14.00670 ? ? ? ? 'CORRESP. TO NH1' NC CNS N 14.00670 ? ? ? ? 'CORRESP. TO NR' NS CNS N 14.00670 N 1.600 1.600 ? 'WITHOUT HYDROGEN ( TRIPLE BOND )' N9G CNS N 14.00670 ? ? ? ? '>N- NITROGEN IN RING' N3G CNS N 14.00670 ? ? ? ? '(PREV NC)' N7G CNS N 14.00670 ? ? ? ? '(PREV NB)' N2G CNS N 14.00670 ? ? ? ? 'NITROGEN IN -NH2' N9A CNS N 14.00670 ? ? ? ? '>N-NITROGEN IN RING' N3A CNS N 14.00670 ? ? ? ? '(PREV NC)' N7A CNS N 14.00670 ? ? ? ? '(PREV NB)' N6A CNS N 14.00670 ? ? ? ? 'NITROGEN IN -NH2' N9P CNS N 14.00670 ? ? ? ? '>N-NITROGEN IN RING' N3P CNS N 14.00670 ? ? ? ? '(PREV NC)' N7P CNS N 14.00670 ? ? ? ? '(PREV NB)' N1C CNS N 14.00670 ? ? ? ? '>N-NITROGEN IN RING' N4C CNS N 14.00670 ? ? ? ? 'NITROGEN IN -NH2' N1T CNS N 14.00670 ? ? ? ? '>N-NITROGEN IN RING' N3T CNS N 14.00670 ? ? ? ? '>N-NITROGEN IN RING' N1U CNS N 14.00670 ? ? ? ? '>N-NITROGEN IN RING' N3U CNS N 14.00670 ? ? ? ? ? OE CNS O 15.99940 ? ? ? ? 'ETHER OXYGEN' OA CNS O 15.99940 ? ? ? ? 'ETHER OXYGEN IN GLYCOSIDIC BOND' OT CNS O 15.99940 ? ? ? ? 'TIPS3P WATER OXYGEN' OM CNS O 15.99940 ? ? ? ? 'OXYGEN IN O2 AND CO' CH3E CNS O 15.03500 ? ? ? ? ? OH1 CNS O 15.99900 ? ? ? ? ? O CNS O 15.99940 A 1.600 1.600 ? 'OXYGEN SP2 WITHOUT NET CHARGE ( O OF MAIN CHAIN )' OC CNS O 15.99940 A 1.600 1.600 ? 'OXYGEN SP2 WITH A NET CHARGE ( OE1 OE2 OF GLU )' O1P CNS O 15.99940 ? ? ? ? 'O IN PHOSPHATE' O2P CNS O 15.99940 ? ? ? ? 'O IN PHOSPHATE' O5R CNS O 15.99940 ? ? ? ? '-P-O-C-ESTER' O4R CNS O 15.99940 ? ? ? ? '-P-O-C-ESTER' O3R CNS O 15.99940 ? ? ? ? '-P-O-C-ESTER' O2R CNS O 15.99940 ? ? ? ? '-P-O-C-ESTER' OH CNS O 15.99940 ? ? ? ? 'CORRESP. TO OH1' O4D CNS O 15.99940 ? ? ? ? '-P-O-C-ESTER' O5D CNS O 15.99940 ? ? ? ? ? O3D CNS O 15.99940 ? ? ? ? ? ON CNS O 15.99940 ? ? ? ? 'CORRESP. TO O' O6G CNS O 15.99940 ? ? ? ? '(PREV CE)' SH1E CNS S 32.06000 ? ? ? ? ? SM CNS S 32.06000 ? ? ? ? ? S CNS S 32.06400 A 1.900 ? ? 'SULFUR WITHOUT HYDROGEN' P CNS P 30.97380 N 2.100 ? ? 'PHOSPHORUS' HCH CCP4 H 1.00800 N 1.468 ? ? 'HYDROGEN OF ALIPHATIC GROUP' HCH1 CCP4 H 1.00800 N 1.468 ? ? 'HYDROGEN OF ALIPHATIC GROUP' HCH2 CCP4 H 1.00800 N 1.468 ? ? 'HYDROGEN OF ALIPHATIC GROUP' HCH3 CCP4 H 1.00800 N 1.468 ? ? 'HYDROGEN OF ALIPHATIC GROUP' HCR1 CCP4 H 1.00800 N 1.468 ? ? 'HYDROGEN OF AROMATIC GROUP' HC2 CCP4 H 1.00800 N 1.468 ? ? ? HC1 CCP4 H 1.00800 N 1.468 ? ? ? HC2 CCP4 H 1.00800 N 1.468 ? ? ? HCR5 CCP4 H 1.00800 N 1.468 ? ? 'HYDROGEN OF AROMATIC GROUP' HCR6 CCP4 H 1.00800 N 1.468 ? ? 'HYDROGEN OF AROMATIC GROUP' HNC1 CCP4 H 1.00800 H 0.800 ? ? 'HYDROGEN CONNECTED TO NC1' HNC2 CCP4 H 1.00800 H 0.800 ? ? 'HYDROGEN CONNECTED TO NC2' HNC3 CCP4 H 1.00800 H 0.800 ? ? 'HYDROGEN CONNECTED TO NC3' HNH1 CCP4 H 1.00800 H 0.800 ? ? 'HYDROGEN CONNECTED TO NH1' HNH2 CCP4 H 1.00800 H 0.800 ? ? 'HYDROGEN CONNECTED TO NH2' HNR5 CCP4 H 1.00800 H 0.800 ? ? 'HYDROGEN CONNECTED TO NR15' HNR6 CCP4 H 1.00800 H 0.800 ? ? 'HYDROGEN CONNECTED TO NR16' HNT1 CCP4 H 1.00800 H 0.800 ? ? ? HNT2 CCP4 H 1.00800 H 0.800 ? ? ? HNT3 CCP4 H 1.00800 H 0.800 ? ? ? HOH1 CCP4 H 1.00800 H 0.800 ? ? 'HYDROGEN CONNECTED TO OH1' HOH2 CCP4 H 1.00800 H 0.800 ? ? 'HYDROGEN OF WATER' HOHA CCP4 H 1.00800 H 0.800 ? ? ? HOHB CCP4 H 1.00800 H 0.800 ? ? ? HOHC CCP4 H 1.00800 H 0.800 ? ? ? HSH1 CCP4 H 1.00800 H 0.800 ? ? 'HYDROGEN OF SULFUR' CSP CCP4 C 12.01150 N 1.800 1.800 ? 'WITH TRIPLE BOND' C1 CCP4 C 12.01150 N 1.800 1.800 ? 'CONNECTED TO 1 HYDROGEN' C2 CCP4 C 12.01150 N 1.800 1.800 ? 'CONNECTED TO 2 HYDROGENS' CR1 CCP4 C 12.01150 N 1.800 1.800 ? 'BETWEEN TWO PYRROLE UNITS' CR2 CCP4 C 12.01150 N 1.800 1.800 ? ? CR15 CCP4 C 12.01150 N 1.800 1.900 ? 'CONNECTED TO 1 HYDROGEN IN 5 ATOMS RING ( CE1 OF HIS)' CR5 CCP4 C 12.01150 N 1.800 1.800 ? 'WITHOUT HYDROGEN IN 5 ATOMS RING' CR56 CCP4 C 12.01150 N 1.800 1.800 ? 'BETWEEN TWO ATOMS IN 5-6 RINGS ( CD2 CE2 OF TRP )' CR55 CCP4 C 12.01150 N 1.800 1.800 ? 'BETWEEN TWO ATOMS IN 5-5 RINGS' CR16 CCP4 C 12.01150 N 1.800 1.900 ? 'CONNECTED TO 1 HYDROGEN IN 6 ATOMS RING ( CE1 OF PHE)' CR6 CCP4 C 12.01150 N 1.800 1.800 ? 'WITHOUT HYDROGEN IN 6 ATOMS RING' CR66 CCP4 C 12.01150 N 1.800 1.800 ? 'BETWEEN TWO ATOMS IN 6-6 RINGS' CH1 CCP4 C 12.01150 N 1.800 1.850 ? 'CONNECTED TO 1 HYDROGEN ( CA OF MOST AMONO ACIDS )' CH2 CCP4 C 12.01150 N 1.800 1.900 ? 'CONNECTED TO 2 HYDROGENS ( CB OF MOST AMONO ACIDS)' CH3 CCP4 C 12.01150 N 1.800 1.950 ? 'CONNECTED TO 3 HYDROGENS ( CD1 CD2 OF LEUCINE)' CT CCP4 C 12.01150 N 1.800 1.850 ? 'WITHOUT HYDROGEN' NS1 CCP4 N 14.00670 N 1.600 1.600 ? 'CONNECTED TO 1 HYDROGEN' NC1 CCP4 N 14.00670 D 1.600 1.650 ? 'CONNECTED TO 1 HYD. IN A CHARGED GROUP ( NE OF ARG )' NC3 CCP4 N 14.00670 D 1.600 1.700 ? ? NT CCP4 N 14.00670 D 1.600 1.750 ? 'NITROGEN SP3 WITHOUT HYDROGEN' NT1 CCP4 N 14.00670 D 1.600 1.750 ? 'NITROGEN SP3 CONNECTED TO 1 HYDROGEN' NT2 CCP4 N 14.00670 D 1.600 1.750 ? 'NITROGEN SP3 CONNECTED TO 2 HYDROGENS' NT3 CCP4 N 14.00670 D 1.600 1.750 NH3 'NITROGEN SP3 CONNECTED TO 3 HYDROGENS' NPA CCP4 N 14.00670 A 1.600 1.600 ? 'WITHOUT HYDROGEN ( NA AND NC OF HEME )' NPB CCP4 N 14.00670 A 1.600 1.600 ? 'WITHOUT HYDROGEN ( NB AND ND OF HEME )' NR5 CCP4 N 14.00670 N 1.600 1.600 ? 'CONNECTED TO 3 ATOMS IN 5 ATOMS RING ( N9 OF ADE )' NR15 CCP4 N 14.00670 D 1.600 1.650 ? 'CONNECTED TO 1 HYD. IN 5 ATOMS RING ( ND1 OF HIS )' NRD5 CCP4 N 14.00670 A 1.600 1.600 ? 'WITHOUT HYDROGEN BUT WITH ELECTRONIC DOUBLET IN 5 ATOMS RING' NR56 CCP4 N 14.00670 A 1.600 1.600 ? ? NR6 CCP4 N 14.00670 N 1.600 1.600 ? 'CONNECTED TO 3 ATOMS IN 6 ATOMS RING ( N1 OF CYT )' NR66 CCP4 N 14.00670 N 1.600 1.600 ? ? NR16 CCP4 N 14.00670 D 1.600 1.650 ? 'CONNECTED TO 1 HYD. IN 6 ATOMS RING' NRD6 CCP4 N 14.00670 A 1.600 1.600 ? 'WITHOUT HYDROGEN BUT WITH ELECTRONIC DOUBLET IN 6 ATOMS RING' OP CCP4 O 15.99940 A 1.600 1.600 ? 'OXYGEN SP2 WITH A NET CHARGE CONNECTED TO P (O1P OF PHOSPHATE GROUP )' OS CCP4 O 15.99940 A 1.600 1.600 ? 'OXYGEN SP2 WITH A NET CHARGE CONNECTED TO S ( O1 OF SULFATE GROUP )' OB CCP4 O 15.99940 A 1.600 1.600 ? 'OXYGEN SP2 WITH A NET CHARGE CONNECTED TO B' O2 CCP4 O 15.99940 A 1.600 1.600 ? 'OXYGEN SP3 CONNECTED TO 2 ATOMS ( O4' OF RIBOSE )' OC2 CCP4 O 15.99940 A 1.600 1.600 ? 'OXYGEN SP3 WITH A NET CHARGE CONNECTED TO 2 ATOMS ( O3' OF RIBOSE )' OH1 CCP4 O 15.99940 B 1.600 1.650 ? 'OXYGEN SP3 OXYGEN OF ALCOHOL GROUPS ( OG1 OF THR )' OH2 CCP4 O 15.99940 B 1.600 1.700 ? 'OXYGEN SP3 OXYGEN OF WATER' OHA CCP4 O 15.99940 B 1.600 1.700 ? 'OXYGEN SP3 OXYGEN OF WATER IN MO6' OHB CCP4 O 15.99940 B 1.600 1.700 ? 'OXYGEN SP3 OXYGEN OF WATER IN MO6' OHC CCP4 O 15.99940 B 1.600 1.700 ? 'OXYGEN SP3 OXYGEN OF WATER IN MO6' PS CCP4 P 30.97380 N 2.100 ? ? ? SH1 CCP4 S 32.06400 B 1.900 1.950 ? 'SULFUR WITH A HYDROGEN ( SG OF CYS )' B CCP4 B 10.82000 N 0.650 ? ? ? F CCP4 F 19.00000 N 1.330 ? ? ? NA CCP4 NA 22.99000 N ? ? ? ? MG CCP4 MG 24.32000 N 0.820 ? ? ? CL CCP4 CL 35.45700 N 1.810 ? ? ? CA CCP4 CA 40.08000 N 1.180 ? ? ? V CCP4 V 50.95000 N 0.880 ? ? ? MN CCP4 MN 54.94000 N 0.800 ? ? ? FE CCP4 FE 55.84700 N 0.650 ? ? ? CO CCP4 CO 58.94000 N 0.720 ? ? ? CU CCP4 CU 63.54600 N 0.740 ? ? ? ZN CCP4 ZN 65.37000 N 0.880 ? ? ? BR CCP4 BR 79.91600 N 1.960 ? ? ? CD CCP4 CD 112.40000 N 1.140 ? ? ? I CCP4 I 126.90450 A 2.200 ? ? ? PB CCP4 PB 207.20999 N 1.200 ? ? ? HG CCP4 HG 200.61000 N 1.270 ? ? ? BR AMBER BR 79.90 ? ? ? ? 'BROMINE' C AMBER C 12.01 ? ? ? ? 'SP2 C CARBONYL GROUP ' CA AMBER C 12.01 ? ? ? ? 'SP2 C PURE AROMATIC (BENZENE) AND C_EPSILON OF ARG' CB AMBER C 12.01 ? ? ? ? 'SP2 C AROM, 5&6 MEMBERED RING JUNCTION AND C_EPSILON OF ARG' CC AMBER C 12.01 ? ? ? ? 'SP2 C AROM, 5 MEMB. RING (E.G. C_GAMMA IN HISTIDINE)' CK AMBER C 12.01 ? ? ? ? 'SP2 C AROM, 5 MEMB. RING BETWEEN TWO N & BONDED TO ONE EXPLICIT HYDROGEN (C8 IN PURINES)' CM AMBER C 12.01 ? ? ? ? 'SP2 C MORE DOUBLE BONDED CHARACTER THAN BENZENE E.G. PYRIMIDINES IN POS. 5 & 6' CN AMBER C 12.01 ? ? ? ? 'SP2 C AROM JUNCT. BETWEEN 5- & 6-MEMB. RINGS & BONDED TO C-R & N-R E.G. C_EPSILON IN TRP' CQ AMBER C 12.01 ? ? ? ? 'SP2 C 6X-MEMBERED RING BETWEEN TWO LONE PAIR NITROGENS (E.G. C2IN PURINES)' CR AMBER C 12.01 ? ? ? ? 'SP2 C AROM, IN A 5-MEMB. RING BETWEEN TWO NITROGENS (E.G. C_EPSILON IN HISTIDINE)' CT AMBER C 12.01 ? ? ? ? 'SP3 C ALIPHATIC (FOUR EXPLICIT SUBSTITUENTS)' CV AMBER C 12.01 ? ? ? ? 'SP2 C AROM, IN A 5-MEMB RING NEXT TO A C & A LONE PAIR N (E.G. C_DELTA IN HIS(DELTA))' CW AMBER C 12.01 ? ? ? ? 'SP2 C AROM, IN A 5-MEMB RING NEXT TO A C & NH (E.G. C_DELTA IN HIS(EPSILON) AND IN TRP)' C* AMBER C 12.01 ? ? ? ? 'SP2 C AROM. IN A 5 MEMB. RING NEXT TO TWO CARBONS (E.G. C_GAMMA IN TRYPTOPHAN)' C0 AMBER CA 40.08 ? ? ? ? 'CALCIUM' F AMBER F 19.00 ? ? ? ? 'FLUORINE' H AMBER H 1.008 ? ? ? ? 'H BONDED TO NITROGEN ATOMS' HC AMBER H 1.008 ? ? ? ? 'H ALIPH. BOND. TO C WITHOUT ELECTRWD.GROUP' H1 AMBER H 1.008 ? ? ? ? 'H ALIPH. BOND. TO C WITH 1 ELECTRWD. GROUP' H2 AMBER H 1.008 ? ? ? ? 'H ALIPH. BOND. TO C WITH 2 ELECTRWD.GROUPS' H3 AMBER H 1.008 ? ? ? ? 'H ALIPH. BOND. TO C WITH 3 ELETRWD.GROUPS' HA AMBER H 1.008 ? ? ? ? 'H AROM. BOND. TO C WITHOUT ELCTRWD. GROUPS' H4 AMBER H 1.008 ? ? ? ? 'H AROM. BOND. TO C WITH 1 ELECTRWD. GROUP' H5 AMBER H 1.008 ? ? ? ? 'H AROM. BOND. TO C WITH 2 ELECTRWD. GROUPS' HO AMBER H 1.008 ? ? ? ? 'HYDROXYL GROUP IN ALCOHOLS AND ACIDS' HS AMBER H 1.008 ? ? ? ? 'HYDROGEN BONDED TO SULPHUR' HW AMBER H 1.008 ? ? ? ? 'H IN TIP3P WATER' HP AMBER H 1.008 ? ? ? ? 'H BONDED TO C NEXT TO POSITIVELY CHARGED GROUP' I AMBER I 126.9 ? ? ? ? 'IODINE' IM AMBER CL 35.45 ? ? ? ? 'ASSUMED TO BE CL-' IP AMBER NA 22.99 ? ? ? ? 'ASSUMED TO BE NA+' IB AMBER NA(H2O)6 131.0 ? ? ? ? 'BIG ION W/ WATERS FOR VACUUM (NA+, 6H2O)' MG AMBER MG 24.305 ? ? ? ? 'MAGNESIUM' N AMBER N 14.01 ? ? ? ? 'SP2 NITROGEN IN AMIDE GROUPS' NA AMBER N 14.01 ? ? ? ? 'SP2 N IN AROMATIC RINGS WITH ATTACHED HYDROGEN (E.G. GUA, TRP, PROTONATED HIS)' NB AMBER N 14.01 ? ? ? ? 'SP2 N IN FIVE-MEMBERED RING WITH LONE PAIR (E.G. N7 IN PURINES)' NC AMBER N 14.01 ? ? ? ? 'SP2 N IN SIX-MEMBERED RING WITH LONE PAIR (E.G. N3 IN PURINES)' N2 AMBER N 14.01 ? ? ? ? 'SP2 N IN AMINO GROUPS (E.G. NUCLEIC ACIDS, ARG, AND GUANIDIUM IONS)' N3 AMBER N 14.01 ? ? ? ? 'SP3 N FOR CHARGED AMINO GROUPS (FOUR SUBSTITUENTS; E.G. LYSINE-NZETA)' N* AMBER N 14.01 ? ? ? ? 'SP2 N IN 5- OR 6-MEMB RING WITH SUBSTITUENT (E.G. N9 IN PURINES, N1 IN PYRIMIDINES)' O AMBER O 16.00 ? ? ? ? 'CARBONYL GROUP OXYGEN' OW AMBER O 16.00 ? ? ? ? 'OXYGEN IN TIP3P WATER' OH AMBER O 16.00 ? ? ? ? 'OXYGEN IN HYDROXYL GROUP ALCOHOLS, TYROSINE, AND PROTONATED CARBOXYLIC ACIDS' OS AMBER O 16.00 ? ? ? ? 'ETHER AND ESTER OXYGEN' O2 AMBER O 16.00 ? ? ? ? 'ANIONIC ACIDS CARBOXYL AND PHOSPHATE GROUP OXYGEN' P AMBER P 30.97 ? ? ? ? 'PHOSPHATE' S AMBER S 32.06 ? ? ? ? 'SULPHUR IN DISULFIDE LINKAGE' SH AMBER S 32.06 ? ? ? ? 'SULPHUR IN CYSTINE' CU AMBER CU 63.55 ? ? ? ? 'COPPER' FE AMBER FE 55.00 ? ? ? ? 'IRON' LI AMBER LI 6.94 ? ? ? ? 'LITHIUM' K AMBER K 39.10 ? ? ? ? 'POTASSIUM' RB AMBER RB 85.47 ? ? ? ? 'RUBIDIUM' CS AMBER CS 132.91 ? ? ? ? 'CESIUM' BR CHARMM BR 79.90400 ? ? ? ? 'bromine' C CHARMM C 12.01100 ? ? ? ? 'carbonyl C, peptide backbone, polar C' C2 CHARMM C 14.02700 ? ? ? ? 'carbonyl C, peptide backbone, two polar C' C3 CHARMM C 15.03500 ? ? ? ? 'extended atom carbon with three hydrogens (methyl)' CA CHARMM C 12.01100 ? ? ? ? 'carbon in ring bound to two or three nitorgens' CA CHARMM C 12.01100 ? ? ? ? 'aromatic C' CAL CHARMM CA 40.08000 ? ? ? ? 'calcium 2+' CB CHARMM C 12.01100 ? ? ? ? 'carbon in ring bridge (eg in GUA)' CBS CHARMM C 12.01100 ? ? ? ? 'C1 in beta sugars' CC CHARMM C 12.01100 ? ? ? ? 'carbonyl C, asn,asp,gln,glu,cter,ct2' CD CHARMM C 12.01100 ? ? ? ? 'carbonyl C for none amides, asp,glu,cter, pres ct1' CE CHARMM C 13.01900 ? ? ? ? 'extended atom carbon in (5) ring with one H' CE1 CHARMM C 12.01100 ? ? ? ? 'for alkene; RHC=CR' CE2 CHARMM C 12.01100 ? ? ? ? 'for alkene; H2C=CR' CEL1 CHARMM C 12.01100 ? ? ? ? 'for alkene; RHC=CR' CEL2 CHARMM C 12.01100 ? ? ? ? 'for alkene; H2C=CR' CF CHARMM C 13.01900 ? ? ? ? 'extended atom carbon in (6) ring with one H' CH CHARMM C 13.01900 ? ? ? ? 'extended atom carbon with one hydrogen' CH1E CHARMM C 13.01900 ? ? ? ? 'extended atom carbon w/ one hydrogen' CH2E CHARMM C 14.02700 ? ? ? ? 'extended atom carbon w/ two hydrogen' CH3E CHARMM C 15.03500 ? ? ? ? 'extended atom carbon w/ three hydrogen' CL CHARMM C 12.01100 ? ? ? ? 'carbonyl C (acetic acid/methyl acetate)' CLA CHARMM CL 35.45000 ? ? ? ? 'CHLORIDE Anion' CM CHARMM C 12.01100 ? ? ? ? 'carbon in carbomonoxide heme CO carbon' CN1 CHARMM C 12.01100 ? ? ? ? 'Nucleic acid carbonyl carbon' CN1A CHARMM C 12.01100 ? ? ? ? 'NAD+/NADH amide carbonyl carbon' CN2 CHARMM C 12.01100 ? ? ? ? 'Nucleic acid aromatic carbon to amide' CN3 CHARMM C 12.01100 ? ? ? ? 'Nucleic acid aromatic carbon ' CN3A CHARMM C 12.01100 ? ? ? ? 'Nucleic acid aromatic carbon for 5MC' CN3B CHARMM C 12.01100 ? ? ? ? 'NAD+ aromatic carbon' CN3C CHARMM C 12.01100 ? ? ? ? 'NADH aromatic carbon' CN3D CHARMM C 12.01100 ? ? ? ? 'Nucleic acid aromatic carbon for 5MC' CN4 CHARMM C 12.01100 ? ? ? ? 'Nucleic acid purine C8 and ADE C2 ' CN5 CHARMM C 12.01100 ? ? ? ? 'Nucleic acid purine C4 and C5' CN6 CHARMM C 12.01100 ? ? ? ? 'Nucleic acid sp3 ribose ring carbon' CN6B CHARMM C 12.01100 ? ? ? ? 'Nucleic acid sp3 ribose ring carbon, C1' CN6C CHARMM C 12.01100 ? ? ? ? 'Nucleic acid sp3 deoxyribose ring carbon, C2' CN7 CHARMM C 12.01100 ? ? ? ? 'Nucleic acid carbon (equivalent to protein CT1)' CN8 CHARMM C 12.01100 ? ? ? ? 'Nucleic acid carbon (equivalent to protein CT2)' CN9 CHARMM C 12.01100 ? ? ? ? 'Nucleic acid carbon (equivalent to protein CT3)' CP1 CHARMM C 12.01100 ? ? ? ? 'tetrahedral C (proline CA)' CP2 CHARMM C 12.01100 ? ? ? ? 'tetrahedral C (proline CB/CG)' CP3 CHARMM C 12.01100 ? ? ? ? 'tetrahedral C (proline CD)' CPA CHARMM C 12.01100 ? ? ? ? 'heme alpha-C' CPB CHARMM C 12.01100 ? ? ? ? 'heme beta-C' CPH1 CHARMM C 12.01100 ? ? ? ? 'his CG and CD2 carbons' CPH2 CHARMM C 12.01100 ? ? ? ? 'his CE1 carbon' CPM CHARMM C 12.01100 ? ? ? ? 'heme meso-C' CPT CHARMM C 12.01100 ? ? ? ? 'trp C between rings' CR1E CHARMM C 13.01900 ? ? ? ? 'trp C between in aromatic ring w/ one H' CS CHARMM C 12.01100 ? ? ? ? 'thiolate carbon, carbon in ring >C-C in THY' CT CHARMM C 12.01100 ? ? ? ? 'aliphatic carbon' CT1 CHARMM C 12.01100 ? ? ? ? 'aliphatic sp3 C for CH' CT2 CHARMM C 12.01100 ? ? ? ? 'aliphatic sp3 C for CH2' CT3 CHARMM C 12.01100 ? ? ? ? 'aliphatic sp3 C for CH3' CTL1 CHARMM C 12.01100 ? ? ? ? 'sp3 carbon with 1 H (-CH1-)' CTL2 CHARMM C 12.01100 ? ? ? ? 'carbon of methylene group (-CH2-)' CTL3 CHARMM C 12.01100 ? ? ? ? 'carbon of methyl group (-CH3)' CTS CHARMM C 12.01100 ? ? ? ? 'sugar aliphatic carbon' CY CHARMM C 12.01100 ? ? ? ? 'TRP C in pyrrole ring' DUM CHARMM H 0.00000 ? ? ? ? 'dummy atom' FE CHARMM FE 55.84700 ? ? ? ? 'heme iron 56' H CHARMM H 1.00800 ? ? ? ? 'hydrogen which can h-bond to neutral atom' H2 CHARMM H 1.00800 ? ? ? ? 'hydrogen in NH2' HA CHARMM H 1.00800 ? ? ? ? 'aliphatic hydrogen' HA1 CHARMM H 1.00800 ? ? ? ? 'for alkene; RHC=CR' HA2 CHARMM H 1.00800 ? ? ? ? 'for alkene; H2C=CR' HAL CHARMM H 1.00800 ? ? ? ? 'Nucleic acid proton (equivalent to protein HA)' HAL1 CHARMM H 1.00800 ? ? ? ? 'for alkene; RHC=CR' HAL2 CHARMM H 1.00800 ? ? ? ? 'for alkene; H2C=CR' HAS CHARMM H 1.00800 ? ? ? ? 'sugar aliphatic hydrogen' HB CHARMM H 1.00800 ? ? ? ? 'backbone H' HC CHARMM H 1.00800 ? ? ? ? 'N-ter H charged atom' HCL CHARMM H 1.00800 ? ? ? ? 'charged H for PE (equivalent to protein HC)' HE CHARMM HE 4.00260 ? ? ? ? 'helium' HL CHARMM H 1.00800 ? ? ? ? 'polar H (equivalent to protein H)' HN1 CHARMM H 1.00800 ? ? ? ? 'Nucleic acid amine proton' HN2 CHARMM H 1.00800 ? ? ? ? 'Nucleic acid ring nitrogen proton' HN3 CHARMM H 1.00800 ? ? ? ? 'Nucleic acid aromatic carbon proton' HN3B CHARMM H 1.00800 ? ? ? ? 'NAD+ aromatic hydrogen' HN4 CHARMM H 1.00800 ? ? ? ? 'Nucleic acid phosphate hydroxyl proton' HN5 CHARMM H 1.00800 ? ? ? ? 'Nucleic acid ribose hydroxyl proton' HN6 CHARMM H 1.00800 ? ? ? ? 'Nucleic acid ribose aliphatic proton' HN7 CHARMM H 1.00800 ? ? ? ? 'Nucleic acid proton (equivalent to protein HA)' HO CHARMM H 1.00800 ? ? ? ? 'hydroxy hydrogen' HOL CHARMM H 1.00800 ? ? ? ? 'Nucleic acid phosphate hydroxyl proton' HOS CHARMM H 1.00800 ? ? ? ? 'sugar hydroxyl hydrogen' HP CHARMM H 1.00800 ? ? ? ? 'aromatic H' HR1 CHARMM H 1.00800 ? ? ? ? 'his he1, (+) his HG,HD2' HR2 CHARMM H 1.00800 ? ? ? ? '(+) his HE1' HR3 CHARMM H 1.00800 ? ? ? ? 'neutral his HG, HD2' HS CHARMM H 1.00800 ? ? ? ? 'thiol hydrogen' HT CHARMM H 1.00800 ? ? ? ? 'TIP3P water hydrogen' K CHARMM K 39.10200 ? ? ? ? 'Potassium Ion' LP CHARMM ? 0.0 ? ? ? ? 'ST2 LONE PAIR' MG CHARMM MG 24.30500 ? ? ? ? 'Magnesium Ion' N CHARMM N 14.00670 ? ? ? ? 'peptide nitrogen with no hydrogens attached, proline N' N2 CHARMM N 14.00670 ? ? ? ? 'nitrogen in NH2' NA CHARMM N 14.00670 ? ? ? ? 'nitrogen which binds one hydrogen' NB CHARMM N 14.00670 ? ? ? ? 'nitrogen in (5) ring with no hydrogens' NC CHARMM N 14.00670 ? ? ? ? 'nitrogen in aromatic ring with no hydrogens' NC2 CHARMM N 14.00670 ? ? ? ? 'charged guanidinuim nitrogen bound to two hydrogens' NE CHARMM NE 20.17970 ? ? ? ? 'neon' NH1 CHARMM N 14.00670 ? ? ? ? 'peptide nitrogen bound to one hydrogen' NH2 CHARMM N 14.00670 ? ? ? ? 'peptide nitrogen bound to two hydrogen' NH2E CHARMM NH2 16.02270 ? ? ? ? 'extended atom nitrogen with two hydrogens' NH3 CHARMM N 14.00670 ? ? ? ? 'nitrogen bound to three hydrogens (in spermine)' NH3L CHARMM N 14.00700 ? ? ? ? 'nitrogen phosphatidylethanolamine' NN1 CHARMM N 14.00700 ? ? ? ? 'Nucleic acid amide nitrogen' NN2 CHARMM N 14.00700 ? ? ? ? 'Nucleic acid protonated ring nitrogen' NN2G CHARMM N 14.00700 ? ? ? ? 'Nucleic acid protonated ring nitrogen, gua N1' NN2U CHARMM N 14.00700 ? ? ? ? 'Nucleic acid protonated ring nitrogen, ura N3' NN3 CHARMM N 14.00700 ? ? ? ? 'Nucleic acid unprotonated ring nitrogen ' NN3A CHARMM N 14.00700 ? ? ? ? 'Nucleic acid unprotonated ring nitrogen, ade N1 and N3' NN3I CHARMM N 14.00700 ? ? ? ? 'Nucleic acid unprotonated ring nitrogen, inosine N3' NN4 CHARMM N 14.00700 ? ? ? ? 'Nucleic acid purine N7' NN5 CHARMM N 14.00700 ? ? ? ? 'Nucleic acid sp2 amine nitrogen' NP CHARMM N 14.00700 ? ? ? ? 'Proline ring NH2+ (N-terminal)' NPH CHARMM N 14.00700 ? ? ? ? 'heme pyrrole N' NR CHARMM N 14.00670 ? ? ? ? 'nitrogen in aromatic ring with no hydrogens' NR1 CHARMM N 14.00700 ? ? ? ? 'neutral his protonated ring nitrogen' NR2 CHARMM N 14.00700 ? ? ? ? 'neutral his unprotonated ring nitrogen' NR3 CHARMM N 14.00700 ? ? ? ? 'charged his ring nitrogen' NS CHARMM N 14.00670 ? ? ? ? 'nitrogen in ring >N-' NTL CHARMM N 14.00700 ? ? ? ? 'ammonium nitrogen' NY CHARMM N 14.00700 ? ? ? ? 'TRP N in pyrrole ring' O CHARMM O 15.99900 ? ? ? ? 'carbonyl oxygen' O2 CHARMM O 15.99940 ? ? ? ? '=O in phosphate' O2L CHARMM O 15.99940 ? ? ? ? 'Nucleic acid =O in phosphate or sulfate' OB CHARMM O 15.99900 ? ? ? ? 'carbonyl oxygen in acetic acid' OBL CHARMM O 15.99940 ? ? ? ? 'acetic acid carboxyl oxygen (e. to protein OB)' OC CHARMM O 15.99900 ? ? ? ? 'carboxylate oxygen' OES CHARMM O 15.99940 ? ? ? ? 'sugar ring oxygen' OH CHARMM O 15.99940 ? ? ? ? 'hydroxy oxygen' OH1 CHARMM O 15.99900 ? ? ? ? 'hydroxyl oxygen' OH2 CHARMM O 15.99940 ? ? ? ? 'ST2 water oxygen' OHL CHARMM O 15.99940 ? ? ? ? 'Nucleic acid phosphate hydroxyl oxygen' OHS CHARMM O 15.99940 ? ? ? ? 'sugar hydroxy oxygen' OM CHARMM O 15.99900 ? ? ? ? 'heme CO/O2 oxygen' ON1 CHARMM O 15.99940 ? ? ? ? 'Nucleic acid carbonyl oxygen' ON1C CHARMM O 15.99940 ? ? ? ? 'Nucleic acid carbonyl oxygen, cyt O2' ON2 CHARMM O 15.99940 ? ? ? ? 'Nucleic acid phosphate ester oxygen' ON2b CHARMM O 15.99940 ? ? ? ? 'Nucleic acid phosphate ester oxygen (tyr-phos)' ON3 CHARMM O 15.99940 ? ? ? ? 'Nucleic acid =O in phosphate ' ON4 CHARMM O 15.99940 ? ? ? ? 'Nucleic acid phosphate hydroxyl oxygen' ON5 CHARMM O 15.99940 ? ? ? ? 'Nucleic acid ribose hydroxyl oxygen' ON6 CHARMM O 15.99940 ? ? ? ? 'Nucleic acid ribose ring oxygen' OS CHARMM O 15.99940 ? ? ? ? 'ester -P-O-C-, and also in sugars C-O-C' OSL CHARMM O 15.99940 ? ? ? ? 'Nucleic acid phosphate ester oxygen' OSS CHARMM O 15.99940 ? ? ? ? 'sugar O4 for CHARMM22 compatibility' OST CHARMM O 15.99940 ? ? ? ? 'sugar O4 for deoxyribose CHARMM22 compatibility' OT CHARMM O 15.99940 ? ? ? ? 'TIP3P water oxygen' P CHARMM P 30.97400 ? ? ? ? 'phosphorus' P2 CHARMM P 30.97400 ? ? ? ? 'pyrophosphate phosphorus' PL CHARMM P 30.97400 ? ? ? ? 'phosphorus' S CHARMM S 32.06000 ? ? ? ? 'sulphur' SD CHARMM S 22.98980 ? ? ? ? 'SoDium (aka Na, which we have already used up)' SH1E CHARMM S 33.06800 ? ? ? ? 'extended atom sulphur with one hydrogen' SL CHARMM S 32.06000 ? ? ? ? 'Sulfate sulfur' SM CHARMM S 32.06000 ? ? ? ? 'sulfur C-S-S-C type' SOD CHARMM NA 22.98977 ? ? ? ? 'Sodium Ion' SS CHARMM S 32.06000 ? ? ? ? 'thiolate sulfur' ZN CHARMM ZN 65.37000 ? ? ? ? 'zinc (II) cation' loop_ _ref_lib_bond.atom_type_1 _ref_lib_bond.atom_type_2 _ref_lib_bond.reference_id _ref_lib_bond.const _ref_lib_bond.value _ref_lib_bond.value_esd _ref_lib_bond.energy _ref_lib_bond.details C2A H CNS ? 1.090 ? 2000.000 ? C2A N3A CNS ? 1.331 0.009 1370.370 ? C2C NC CNS ? 1.353 0.008 1734.375 ? C2C ON CNS ? 1.240 0.009 1370.370 ? C2G N2G CNS ? 1.341 0.010 1110.000 ? C2G N3G CNS ? 1.323 0.008 1734.375 ? C2P H CNS ? 1.090 ? 2000.000 ? C2P N3P CNS ? 1.331 0.009 1370.370 ? C2T N3T CNS ? 1.373 0.008 1734.375 ? C2T ON CNS ? 1.220 0.008 1734.375 ? C2U N3U CNS ? 1.373 0.007 2265.306 ? C2U ON CNS ? 1.219 0.009 1370.370 ? C4A C5A CNS ? 1.383 0.007 2265.306 ? C4C C5C CNS ? 1.425 0.008 1734.375 ? C4C N4C CNS ? 1.335 0.009 1370.370 ? C4G C5G CNS ? 1.379 0.007 2265.306 ? C4P C5P CNS ? 1.383 0.007 2265.306 ? C4T C5T CNS ? 1.445 0.009 1370.370 ? C4T ON CNS ? 1.228 0.009 1370.370 ? C4U C5U CNS ? 1.431 0.009 1370.370 ? C4U ON CNS ? 1.232 0.008 1734.375 ? C5A C6A CNS ? 1.406 0.009 1370.370 ? C5A N7A CNS ? 1.388 0.006 3083.333 ? C5C C6C CNS ? 1.339 0.008 1734.375 ? C5C H CNS ? 1.090 ? 2000.000 ? C5G C6G CNS ? 1.419 0.010 1110.000 ? C5G N7G CNS ? 1.388 0.006 3083.333 ? C5P C6P CNS ? 1.406 0.009 1370.370 ? C5P N7P CNS ? 1.388 0.006 3083.333 ? C5T C6T CNS ? 1.339 0.007 2265.306 ? C5T CC3E CNS ? 1.496 0.006 3083.333 ? C5U C6U CNS ? 1.337 0.009 1370.370 ? C5U H CNS ? 1.090 ? 2000.000 ? C6A N6A CNS ? 1.335 0.008 1734.375 ? C6A NC CNS ? 1.351 0.007 2265.306 ? C6C H CNS ? 1.090 ? 2000.000 ? C6G NNA CNS ? 1.391 0.007 2265.306 ? C6G O6G CNS ? 1.237 0.009 1370.370 ? C6P H CNS ? 1.090 0.008 2000.000 ? C6P NC CNS ? 1.351 0.007 2265.306 ? C6T H CNS ? 1.090 ? 2000.000 ? C6T N1T CNS ? 1.378 0.007 2265.306 ? C6U H CNS ? 1.090 ? 2000.000 ? C8A H CNS ? 1.080 ? 2000.000 ? C8A N9A CNS ? 1.373 0.008 1734.375 ? C8G H CNS ? 1.080 ? 2000.000 ? C8G N9G CNS ? 1.374 0.007 2265.306 ? C8P H CNS ? 1.080 ? 2000.000 ? C8P N9P CNS ? 1.373 0.008 1734.375 ? CC3E H CNS ? 1.090 ? 2000.000 ? N1C C2C CNS ? 1.397 0.010 1110.000 ? N1C C6C CNS ? 1.367 0.006 3083.333 ? N1T C2T CNS ? 1.376 0.008 1734.375 ? N1U C2U CNS ? 1.381 0.009 1370.370 ? N1U C6U CNS ? 1.375 0.009 1370.370 ? N3A C4A CNS ? 1.344 0.006 3083.333 ? N3G C4G CNS ? 1.350 0.007 2265.306 ? N3P C4P CNS ? 1.344 0.006 3083.333 ? N3T C4T CNS ? 1.382 0.008 1734.375 ? N3U C4U CNS ? 1.380 0.009 1370.370 ? N7A C8A CNS ? 1.311 0.007 2265.306 ? N7G C8G CNS ? 1.305 0.006 3083.333 ? N7P C8P CNS ? 1.311 0.007 2265.306 ? N9A C4A CNS ? 1.374 0.006 3083.333 ? N9G C4G CNS ? 1.375 0.008 1734.375 ? N9P C4P CNS ? 1.374 0.006 3083.333 ? NC C2A CNS ? 1.339 0.009 1370.370 ? NC C2P CNS ? 1.339 0.009 1370.370 ? NC C4C CNS ? 1.335 0.007 2265.306 ? NNA C2G CNS ? 1.373 0.008 1734.375 ? C CH1E CNS ? 1.525 0.001 1000.000 ? C CH2E CNS ? 1.516 0.001 1000.000 ? C CH2G CNS ? 1.516 0.001 1000.000 ? C N CNS ? 1.341 0.001 1000.000 ? C NC2 CNS ? 1.326 0.001 1000.000 ? C NH1 CNS ? 1.329 0.001 1000.000 ? C NH2 CNS ? 1.328 0.001 1000.000 ? C O CNS ? 1.231 0.001 1000.000 ? C OC CNS ? 1.249 0.001 1000.000 ? C5 CH2E CNS ? 1.497 0.001 1000.000 ? C5 CR1E CNS ? 1.357 0.001 1000.000 ? C5 CR1H CNS ? 1.354 0.001 1000.000 ? C5 NH1 CNS ? 1.378 0.001 1000.000 ? C5 NR CNS ? 1.373 0.001 1000.000 ? C5W CH2E CNS ? 1.498 0.001 1000.000 ? C5W CR1E CNS ? 1.365 0.001 1000.000 ? C5W CW CNS ? 1.433 0.001 1000.000 ? CF CH2E CNS ? 1.502 0.001 1000.000 ? CF CR1E CNS ? 1.385 0.001 1000.000 ? CH1E CH1E CNS ? 1.540 0.001 1000.000 ? CH1E CH2E CNS ? 1.530 0.001 1000.000 ? CH1E CH3E CNS ? 1.521 0.001 1000.000 ? CH1E HA CNS ? 1.080 0.001 1000.000 ? CH1E N CNS ? 1.466 0.001 1000.000 ? CH1E NH1 CNS ? 1.458 0.001 1000.000 ? CH1E NH3 CNS ? 1.486 0.001 1000.000 ? CH2E CH2E CNS ? 1.520 0.001 1000.000 ? CH2E CH2P CNS ? 1.490 0.001 1000.000 ? CH2E CH3E CNS ? 1.513 0.001 1000.000 ? CH2E CY CNS ? 1.512 0.001 1000.000 ? CH2E HA CNS ? 1.080 0.001 1000.000 ? CH2E NH1 CNS ? 1.460 0.001 1000.000 ? CH2E NH3 CNS ? 1.489 0.001 1000.000 ? CH2E OH1 CNS ? 1.417 0.001 1000.000 ? CH2E S CNS ? 1.822 0.001 1000.000 ? CH2E SH1E CNS ? 1.808 0.001 1000.000 ? CH2E SM CNS ? 1.803 0.001 1000.000 ? CH2G HA CNS ? 1.080 0.001 1000.000 ? CH2G NH1 CNS ? 1.451 0.001 1000.000 ? CH2G NH3 CNS ? 1.489 0.001 1000.000 ? CH2P CH2P CNS ? 1.504 0.001 1000.000 ? CH2P HA CNS ? 1.080 0.001 1000.000 ? CH2P N CNS ? 1.473 0.001 1000.000 ? CH2P NH3 CNS ? 1.474 0.001 1000.000 ? CH3E HA CNS ? 1.080 0.001 1000.000 ? CH3E SM CNS ? 1.791 0.001 1000.000 ? CR1E CR1E CNS ? 1.382 0.001 1000.000 ? CR1E CR1W CNS ? 1.400 0.001 1000.000 ? CR1E CW CNS ? 1.398 0.001 1000.000 ? CR1E CY CNS ? 1.389 0.001 1000.000 ? CR1E CY2 CNS ? 1.379 0.001 1000.000 ? CR1E HA CNS ? 1.080 0.001 1000.000 ? CR1E NH1 CNS ? 1.373 0.001 1000.000 ? CR1E NR CNS ? 1.391 0.001 1000.000 ? CR1H HA CNS ? 1.081 0.001 1000.000 ? CR1H NH1 CNS ? 1.374 0.001 1000.000 ? CR1W CR1W CNS ? 1.368 0.001 1000.000 ? CR1W CW CNS ? 1.393 0.001 1000.000 ? CR1W HA CNS ? 1.080 0.001 1000.000 ? CRH HA CNS ? 1.080 0.001 1000.000 ? CRH NH1 CNS ? 1.341 0.001 1000.000 ? CRH NR CNS ? 1.319 0.001 1000.000 ? CRHH HA CNS ? 1.080 0.001 1000.000 ? CRHH NH1 CNS ? 1.321 0.001 1000.000 ? CW CW CNS ? 1.409 0.001 1000.000 ? CW NH1 CNS ? 1.370 0.001 1000.000 ? CY2 OH1 CNS ? 1.376 0.001 1000.000 ? H NH1 CNS ? 0.980 0.001 1000.000 ? H NH2 CNS ? 0.980 0.001 1000.000 ? H OH1 CNS ? 0.960 0.001 1000.000 ? H SH1E CNS ? 0.960 0.001 1000.000 ? HC NC2 CNS ? 1.000 0.001 1000.000 ? HC NH3 CNS ? 1.040 0.001 1000.000 ? S S CNS 500.000 2.036 0.001 1000.000 ? C1D H CNS ? 1.090 ? 2000.000 ? C1D N1C CNS ? 1.470 0.012 2326.889 ? C1D N1T CNS ? 1.473 0.014 1709.551 ? C1D N1U CNS ? 1.469 0.009 4136.691 ? C1D N9A CNS ? 1.462 0.010 3350.720 ? C1D N9G CNS ? 1.459 0.009 4136.691 ? C1D N9P CNS ? 1.462 0.010 3350.720 ? C1R H CNS ? 1.090 ? 2000.000 ? C1R N1C CNS ? 1.470 0.012 2326.889 ? C1R N1T CNS ? 1.473 0.014 1709.551 ? C1R N1U CNS ? 1.469 0.009 4136.691 ? C1R N9A CNS ? 1.462 0.010 3350.720 ? C1R N9G CNS ? 1.459 0.009 4136.691 ? C1R N9P CNS ? 1.462 0.010 3350.720 ? C2D C1D CNS ? 1.521 0.014 1709.551 ? C2D H CNS ? 1.090 ? 2000.000 ? C2R C1R CNS ? 1.528 0.010 3350.720 ? C2R H CNS ? 1.090 ? 2000.000 ? C2R O2R CNS ? 1.413 0.013 1982.674 ? C3D C2D CNS ? 1.518 0.010 3350.720 ? C3D H CNS ? 1.090 ? 2000.000 ? C3D OH CNS ? 1.430 ? 876.000 ? C3R C2R CNS ? 1.525 0.011 2769.190 ? C3R H CNS ? 1.090 ? 2000.000 ? C3R OH CNS ? 1.430 ? 876.000 ? C4D C3D CNS ? 1.528 0.010 3350.720 ? C4D H CNS ? 1.090 ? 2000.000 ? C4R C3R CNS ? 1.524 0.011 2769.190 ? C4R H CNS ? 1.090 ? 2000.000 ? C5D C4D CNS ? 1.511 0.008 5235.500 ? C5D H CNS ? 1.090 ? 2000.000 ? C5D OH CNS ? 1.430 ? 876.000 ? C5R C4R CNS ? 1.510 0.013 1982.674 ? C5R H CNS ? 1.090 ? 2000.000 ? C5R OH CNS ? 1.430 ? 876.000 ? H2 N2 CNS ? 1.010 ? 1416.000 ? H2 N2G CNS ? 1.010 ? 1416.000 ? H2 N4C CNS ? 1.010 ? 1416.000 ? H2 N6A CNS ? 1.010 ? 1416.000 ? HN N1C CNS ? 1.010 ? 1416.000 ? HN N1T CNS ? 1.010 ? 1416.000 ? HN N3T CNS ? 1.010 ? 1416.000 ? HN N3U CNS ? 1.010 ? 1416.000 ? HN N9A CNS ? 1.010 ? 1416.000 ? HN N9G CNS ? 1.010 ? 1416.000 ? HN N9P CNS ? 1.010 ? 1416.000 ? HN NNA CNS ? 1.010 ? 1416.000 ? HO OH CNS ? 0.960 ? 1350.000 ? O2R HO CNS ? 0.957 ? 1350.000 ? O2U HO CNS ? 0.957 ? 1350.000 ? O3R C3D CNS ? 1.431 0.013 1982.674 ? O3R C3R CNS ? 1.423 0.013 1982.674 ? O4D C1D CNS ? 1.420 0.013 1982.674 ? O4D C4D CNS ? 1.446 0.011 2769.190 ? O4R C1R CNS ? 1.414 0.012 2326.888 ? O4R C4R CNS ? 1.453 0.012 2326.888 ? O5R C5D CNS ? 1.427 0.014 1709.551 ? O5R C5R CNS ? 1.425 0.014 1709.551 ? P O1P CNS ? 1.485 0.015 1489.209 ? P O2P CNS ? 1.485 0.015 1489.209 ? P O3R CNS ? 1.607 0.012 2326.889 ? P O5R CNS ? 1.593 0.010 3350.720 ? P OH CNS ? 1.593 0.010 3350.720 ? CC C CNS ? 1.520 ? 1342.404 ? CC CC CNS ? 1.526 ? 1284.000 ? CC CC6 CNS ? 1.516 ? 1284.000 ? CC HA CNS ? 1.099 ? 337.300 ? CC NH1 CNS ? 1.450 ? 2631.111 ? CC OA CNS ? 1.440 ? 2005.800 ? CC OE CNS ? 1.438 ? 1780.200 ? CC OH1 CNS ? 1.420 ? 2005.800 ? CC6 HA CNS ? 1.099 ? 337.300 ? CC6 OA CNS ? 1.440 ? 2005.800 ? CC6 OH1 CNS ? 1.420 ? 2005.800 ? CCA C CNS ? 1.520 ? 1342.404 ? CCA CC CNS ? 1.526 ? 1284.000 ? CCA HA CNS ? 1.099 ? 337.300 ? CCA NH1 CNS ? 1.450 ? 2631.111 ? CCA OA CNS ? 1.398 ? 2005.800 ? CCA OE CNS ? 1.419 ? 1780.200 ? CCA OH1 CNS ? 1.398 ? 2005.800 ? CCE C CNS ? 1.520 ? 1342.404 ? CCE CC CNS ? 1.526 ? 1284.000 ? CCE HA CNS ? 1.099 ? 337.300 ? CCE NH1 CNS ? 1.450 ? 2631.111 ? CCE OA CNS ? 1.385 ? 2005.800 ? CCE OE CNS ? 1.428 ? 1780.200 ? CCE OH1 CNS ? 1.385 ? 2005.800 ? HT HT CNS ? 1.514 ? ? ? HT OT CNS ? 0.957 ? 450.000 ? C C CCP4 450.000 1.390 ? ? ? C1 C CCP4 420.000 1.470 ? ? ? C1 C1 CCP4 420.000 1.470 ? ? ? C2 C CCP4 420.000 1.470 ? ? ? C2 C1 CCP4 420.000 1.470 ? ? ? C2 C2 CCP4 420.000 1.470 ? ? ? C CR1 CCP4 450.000 1.390 ? ? ? C1 CR1 CCP4 450.000 1.390 ? ? ? C2 CR1 CCP4 450.000 1.390 ? ? ? CR15 CR15 CCP4 450.000 1.390 ? ? ? CR5 C CCP4 405.000 1.500 ? ? ? CR5 C1 CCP4 405.000 1.500 ? ? ? CR5 C2 CCP4 405.000 1.500 ? ? ? CR5 CR1 CCP4 450.000 1.390 ? ? ? CR5 CR1H CCP4 450.000 1.390 ? ? ? CR5 CR15 CCP4 450.000 1.390 ? ? ? CR55 CR15 CCP4 450.000 1.390 ? ? ? CR5 CR5 CCP4 450.000 1.390 ? ? ? CR55 CR5 CCP4 450.000 1.390 ? ? ? CR56 CR5 CCP4 450.000 1.390 ? ? ? CR56 CR56 CCP4 450.000 1.390 ? ? ? CR16 CR56 CCP4 450.000 1.390 ? ? ? CR16 CR16 CCP4 450.000 1.390 ? ? ? CR6 C CCP4 405.000 1.500 ? ? ? CR6 C1 CCP4 405.000 1.500 ? ? ? CR6 C2 CCP4 405.000 1.500 ? ? ? CR6 CR5 CCP4 450.000 1.390 ? ? ? CR6 CR56 CCP4 450.000 1.390 ? ? ? CR6 CR16 CCP4 450.000 1.390 ? ? ? CR6 CR6 CCP4 450.000 1.390 ? ? ? CR66 CR16 CCP4 450.000 1.390 ? ? ? CR66 CR6 CCP4 450.000 1.390 ? ? ? CR66 CR66 CCP4 450.000 1.390 ? ? ? CH1 C CCP4 405.000 1.500 ? ? ? CH1 C1 CCP4 405.000 1.500 ? ? ? CH1 C2 CCP4 405.000 1.500 ? ? ? CH1 CR1 CCP4 405.000 1.500 ? ? ? CH1 CR5 CCP4 405.000 1.500 ? ? ? CH1 CR6 CCP4 405.000 1.500 ? ? ? CH1 CH1 CCP4 200.000 1.524 ? ? ? CH2 C CCP4 405.000 1.510 ? ? ? CH2 C1 CCP4 405.000 1.510 ? ? ? CH2 C2 CCP4 405.000 1.510 ? ? ? CH2 CR1 CCP4 405.000 1.500 ? ? ? CH2 CR15 CCP4 405.000 1.500 ? ? ? CH2 CR5 CCP4 405.000 1.500 ? ? ? CH2 CR16 CCP4 405.000 1.500 ? ? ? CH2 CR6 CCP4 405.000 1.511 ? ? ? CH2 CH1 CCP4 200.000 1.524 ? ? ? CH2 CH2 CCP4 200.000 1.524 ? ? ? CH3 CSP CCP4 405.000 1.490 ? ? ? CH3 C CCP4 405.000 1.500 ? ? ? CH3 C1 CCP4 405.000 1.500 ? ? ? CH3 CR1 CCP4 405.000 1.500 ? ? ? CH3 CR5 CCP4 405.000 1.500 ? ? ? CH3 CR6 CCP4 405.000 1.500 ? ? ? CH3 CH1 CCP4 200.000 1.524 ? ? ? CH3 CH2 CCP4 200.000 1.524 ? ? ? CH3 CH3 CCP4 200.000 1.530 ? ? ? CT C CCP4 200.000 1.520 ? ? ? CT C1 CCP4 200.000 1.520 ? ? ? CT C2 CCP4 200.000 1.520 ? ? ? CT CR5 CCP4 200.000 1.524 ? ? ? CT CR6 CCP4 405.000 1.500 ? ? ? CT CH1 CCP4 200.000 1.524 ? ? ? CT CH2 CCP4 200.000 1.524 ? ? ? CT CH3 CCP4 200.000 1.524 ? ? ? CT CT CCP4 200.000 1.524 ? ? ? NS CSP CCP4 ? 1.158 ? ? ? NS NS CCP4 ? 1.158 ? ? ? N C CCP4 471.000 1.330 ? ? ? N C1 CCP4 471.000 1.330 ? ? ? N C2 CCP4 471.000 1.330 ? ? ? N CR6 CCP4 422.000 1.420 ? ? ? N CH1 CCP4 422.000 1.450 ? ? ? N CH2 CCP4 422.000 1.450 ? ? ? N CH3 CCP4 422.000 1.470 ? ? ? N CT CCP4 422.000 1.450 ? ? ? NC1 C CCP4 471.000 1.327 ? ? ? NC1 C1 CCP4 471.000 1.327 ? ? ? NC1 C2 CCP4 471.000 1.327 ? ? ? NC1 CH2 CCP4 422.000 1.457 ? ? ? NH1 C CCP4 471.000 1.330 ? ? ? NH1 C1 CCP4 471.000 1.330 ? ? ? NH1 C2 CCP4 471.000 1.330 ? ? ? NH1 CR6 CCP4 471.000 1.330 ? ? ? NH1 CR5 CCP4 422.000 1.400 ? ? ? NH1 CH1 CCP4 422.000 1.450 ? ? ? NH1 CH2 CCP4 422.000 1.450 ? ? ? NH1 CH3 CCP4 422.000 1.450 ? ? ? NH1 CT CCP4 422.000 1.450 ? ? ? NC2 C CCP4 400.000 1.329 ? ? ? NC2 C1 CCP4 400.000 1.329 ? ? ? NC2 C2 CCP4 400.000 1.329 ? ? ? NC2 CR6 CCP4 422.000 1.470 ? ? ? NC2 CH1 CCP4 422.000 1.457 ? ? ? NC2 CH2 CCP4 422.000 1.457 ? ? ? NC3 CH1 CCP4 422.000 1.457 ? ? ? NC3 CH2 CCP4 422.000 1.457 ? ? ? NH2 C CCP4 471.000 1.332 ? ? ? NH2 C1 CCP4 471.000 1.332 ? ? ? NH2 C2 CCP4 471.000 1.332 ? ? ? NH2 CR5 CCP4 422.000 1.400 ? ? ? NH2 CR6 CCP4 471.000 1.330 ? ? ? NH2 CH1 CCP4 422.000 1.450 ? ? ? NH2 CH2 CCP4 422.000 1.450 ? ? ? NT3 CR6 CCP4 422.000 1.420 ? ? ? NT3 CH1 CCP4 422.000 1.487 ? ? ? NT3 CH2 CCP4 422.000 1.487 ? ? ? NT3 CH3 CCP4 422.000 1.470 ? ? ? NT3 CT CCP4 422.000 1.487 ? ? ? NT3 C CCP4 422.000 1.330 ? ? ? NT3 C1 CCP4 422.000 1.330 ? ? ? NT3 C2 CCP4 422.000 1.330 ? ? ? NT C CCP4 422.000 1.330 ? ? ? NT C1 CCP4 422.000 1.330 ? ? ? NT C2 CCP4 422.000 1.330 ? ? ? NT CH1 CCP4 422.000 1.470 ? ? ? NT CH2 CCP4 422.000 1.470 ? ? ? NT CH3 CCP4 422.000 1.470 ? ? ? NPA CR5 CCP4 471.000 1.350 ? ? ? NPA CH1 CCP4 422.000 1.450 ? ? ? NPA CT CCP4 422.000 1.450 ? ? ? NPB CR5 CCP4 471.000 1.350 ? ? ? NPB CH1 CCP4 422.000 1.450 ? ? ? NPB CT CCP4 422.000 1.450 ? ? ? NR5 CR15 CCP4 440.000 1.370 ? ? ? NR5 CR5 CCP4 471.000 1.350 ? ? ? NR5 CR56 CCP4 436.000 1.375 ? ? ? NR5 CR16 CCP4 471.000 1.350 ? ? ? NR5 CR6 CCP4 471.000 1.350 ? ? ? NR5 CH1 CCP4 337.000 1.475 ? ? ? NR5 CH3 CCP4 337.000 1.500 ? ? ? NR5 CT CCP4 337.000 1.475 ? ? ? NR15 NR15 CCP4 422.000 1.450 ? ? ? NR15 CR15 CCP4 471.000 1.350 ? ? ? NR15 CR5 CCP4 471.000 1.350 ? ? ? NR15 CR56 CCP4 471.000 1.350 ? ? ? NRD5 CR15 CCP4 471.000 1.350 ? ? ? NRD5 CR5 CCP4 471.000 1.350 ? ? ? NRD5 CR56 CCP4 471.000 1.350 ? ? ? NRD5 CR56 CCP4 414.000 1.390 ? ? ? NRD5 CR16 CCP4 471.000 1.350 ? ? ? NRD5 CR56 CCP4 471.000 1.350 ? ? ? NR56 CR5 CCP4 448.000 1.365 ? ? ? NR56 CR6 CCP4 448.000 1.350 ? ? ? NR56 CR56 CCP4 448.000 1.350 ? ? ? NR56 CR15 CCP4 448.000 1.365 ? ? ? NR56 CR16 CCP4 448.000 1.350 ? ? ? NR6 CR16 CCP4 448.000 1.365 ? ? ? NR6 CR6 CCP4 424.000 1.380 ? ? ? NR6 CR66 CCP4 424.000 1.380 ? ? ? NR6 CH1 CCP4 337.000 1.475 ? ? ? NR6 CH2 CCP4 337.000 1.500 ? ? ? NR6 CH3 CCP4 337.000 1.500 ? ? ? NR6 CT CCP4 337.000 1.475 ? ? ? NR16 CR6 CCP4 422.000 1.380 ? ? ? NR16 CR16 CCP4 422.000 1.380 ? ? ? NR16 CR66 CCP4 422.000 1.380 ? ? ? NR16 CR56 CCP4 461.000 1.355 ? ? ? NRD6 CR56 CCP4 461.000 1.355 ? ? ? NR6 CR56 CCP4 461.000 1.355 ? ? ? NRD6 CR16 CCP4 471.000 1.330 ? ? ? NRD6 CR6 CCP4 470.000 1.350 ? ? ? NRD6 CR66 CCP4 470.000 1.350 ? ? ? O C CCP4 580.000 1.410 ? ? ? O C1 CCP4 580.000 1.230 ? ? ? O C2 CCP4 580.000 1.230 ? ? ? O CR15 CCP4 580.000 1.230 ? ? ? O CR6 CCP4 580.000 1.230 ? ? ? O CH1 CCP4 400.000 1.410 ? ? ? O CH2 CCP4 400.000 1.410 ? ? ? O CH3 CCP4 400.000 1.410 ? ? ? O CT CCP4 400.000 1.410 ? ? ? O N CCP4 580.000 1.200 ? ? ? OC N CCP4 580.000 1.230 ? ? ? O2 C CCP4 580.000 1.250 ? ? ? O2 C2 CCP4 580.000 1.250 ? ? ? O2 C1 CCP4 580.000 1.250 ? ? ? O2 CR15 CCP4 580.000 1.230 ? ? ? O2 CR5 CCP4 580.000 1.230 ? ? ? O2 CR6 CCP4 580.000 1.230 ? ? ? O2 CR66 CCP4 580.000 1.230 ? ? ? O2 CH1 CCP4 320.000 1.410 ? ? ? O2 CH2 CCP4 320.000 1.410 ? ? ? O2 CH3 CCP4 320.000 1.410 ? ? ? O2 CT CCP4 320.000 1.410 ? ? ? O2 NR15 CCP4 580.000 1.230 ? ? ? OH1 C CCP4 450.000 1.310 ? ? ? OH1 C1 CCP4 450.000 1.310 ? ? ? OH1 C2 CCP4 450.000 1.310 ? ? ? OH1 CR15 CCP4 450.000 1.370 ? ? ? OH1 CR6 CCP4 450.000 1.370 ? ? ? OH1 CH1 CCP4 320.000 1.410 ? ? ? OH1 CH2 CCP4 320.000 1.410 ? ? ? OH1 CH3 CCP4 320.000 1.450 ? ? ? OH1 CT CCP4 320.000 1.450 ? ? ? OH1 N CCP4 450.000 1.360 ? ? ? OH1 NH1 CCP4 450.000 1.360 ? ? ? OH1 NT CCP4 450.000 1.360 ? ? ? OH1 NT3 CCP4 450.000 1.360 ? ? ? OC2 CR15 CCP4 580.000 1.230 ? ? ? OC2 CH1 CCP4 320.000 1.410 ? ? ? OC2 CH2 CCP4 320.000 1.410 ? ? ? OC2 CT CCP4 320.000 1.410 ? ? ? OC C CCP4 580.000 1.250 ? ? ? OC C1 CCP4 580.000 1.250 ? ? ? OC C2 CCP4 580.000 1.250 ? ? ? OC CH1 CCP4 580.000 1.250 ? ? ? OP CH1 CCP4 320.000 1.410 ? ? ? HCH1 CH1 CCP4 300.000 1.090 ? ? ? HCH2 CH2 CCP4 300.000 1.090 ? ? ? HCH3 CH3 CCP4 300.000 1.090 ? ? ? HCR1 CR1 CCP4 350.000 1.090 ? ? ? HCR1 CR1H CCP4 350.000 1.090 ? ? ? HC2 C2 CCP4 350.000 1.090 ? ? ? HC1 C1 CCP4 350.000 1.090 ? ? ? HC2 C2 CCP4 350.000 1.090 ? ? ? HCR5 CR15 CCP4 350.000 1.090 ? ? ? HCR6 CR16 CCP4 350.000 1.090 ? ? ? HNC1 NC1 CCP4 405.000 1.020 ? ? ? HNC2 NC2 CCP4 405.000 1.010 ? ? ? HNT1 NT1 CCP4 405.000 1.040 ? ? ? HNT2 NT2 CCP4 405.000 1.040 ? ? ? HNT3 NT3 CCP4 405.000 1.040 ? ? ? HNH1 NH1 CCP4 405.000 1.010 ? ? ? HNH2 NH2 CCP4 405.000 1.015 ? ? ? HNR5 NR15 CCP4 405.000 1.040 ? ? ? HNR5 NRD5 CCP4 405.000 1.040 ? ? ? HNR6 NR16 CCP4 405.000 1.040 ? ? ? HOH1 OH1 CCP4 450.000 0.980 ? ? ? HOH2 OH2 CCP4 450.000 0.960 ? ? ? HOHA OHA CCP4 450.000 0.960 ? ? ? HOHB OHB CCP4 450.000 0.960 ? ? ? HOHC OHC CCP4 450.000 0.960 ? ? ? P O2 CCP4 230.000 1.610 ? ? ? P OC2 CCP4 230.000 1.610 ? ? ? P OP CCP4 525.000 1.480 ? ? ? S S CCP4 500.000 2.036 ? ? ? S CR6 CCP4 450.000 1.810 ? ? ? S CH2 CCP4 450.000 1.810 ? ? ? S CH3 CCP4 450.000 1.810 ? ? ? S OS CCP4 525.000 1.460 ? ? ? S O CCP4 525.000 1.450 ? ? ? SH1 CSP CCP4 450.000 1.790 ? ? ? SH1 CH2 CCP4 450.000 1.810 ? ? ? SH1 HSH1 CCP4 300.000 1.330 ? ? ? FE NPA CCP4 500.000 2.090 ? ? ? FE NPB CCP4 500.000 2.090 ? ? ? FE NR5 CCP4 500.000 2.090 ? ? ? FE NRD5 CCP4 500.000 1.980 ? ? ? FE O CCP4 500.000 1.500 ? ? ? FE S CCP4 500.000 2.200 ? ? ? MG NPA CCP4 500.000 2.090 ? ? ? MG NPB CCP4 500.000 2.090 ? ? ? MG OHA CCP4 500.000 2.000 ? ? ? MG OHB CCP4 500.000 2.000 ? ? ? MG OHC CCP4 500.000 2.000 ? ? ? MG O CCP4 500.000 2.180 ? ? ? F CH1 CCP4 ? 1.330 ? ? ? F CH2 CCP4 ? 1.330 ? ? ? F CH3 CCP4 ? 1.330 ? ? ? F CT CCP4 ? 1.330 ? ? ? B CH1 CCP4 ? 1.560 ? ? ? B CH2 CCP4 ? 1.560 ? ? ? B CH3 CCP4 ? 1.560 ? ? ? B CT CCP4 ? 1.560 ? ? ? B OB CCP4 ? 1.300 ? ? ? CA OS CCP4 ? 2.320 ? ? ? CA O CCP4 ? 2.320 ? ? ? CA O2 CCP4 ? 2.320 ? ? ? CA OH1 CCP4 ? 2.320 ? ? ? CA OH2 CCP4 ? 2.320 ? ? ? CA OHA CCP4 ? 2.320 ? ? ? CA OHB CCP4 ? 2.320 ? ? ? CA OHC CCP4 ? 2.320 ? ? ? CA OC2 CCP4 ? 2.320 ? ? ? CA OC CCP4 ? 2.320 ? ? ? CA OP CCP4 ? 2.320 ? ? ? CL CH1 CCP4 ? 1.710 ? ? ? CL CH2 CCP4 ? 1.710 ? ? ? CL CH3 CCP4 ? 1.710 ? ? ? CL CT CCP4 ? 1.710 ? ? ? CO C CCP4 65.000 1.980 ? ? ? CO C1 CCP4 65.000 1.980 ? ? ? CO C2 CCP4 65.000 1.980 ? ? ? CO CT CCP4 65.000 1.980 ? ? ? CO CH1 CCP4 65.000 1.980 ? ? ? CO CH2 CCP4 65.000 1.980 ? ? ? CO CH3 CCP4 65.000 1.980 ? ? ? CO NPA CCP4 500.000 1.980 ? ? ? CO NPB CCP4 500.000 1.980 ? ? ? CO NT3 CCP4 500.000 1.980 ? ? ? CO NRD5 CCP4 65.000 1.980 ? ? ? ZN NRD5 CCP4 65.000 2.050 ? ? ? I CR6 CCP4 65.000 2.050 ? ? ? BR CR6 CCP4 65.000 1.570 ? ? ? B ? CCP4 ? 1.560 ? ? ? F ? CCP4 ? 1.330 ? ? ? NA ? CCP4 ? 3.500 ? ? ? MG ? CCP4 ? 2.000 ? ? ? CL ? CCP4 ? 1.710 ? ? ? CA ? CCP4 ? 3.800 ? ? ? V ? CCP4 ? 2.740 ? ? ? MN ? CCP4 ? 2.700 ? ? ? FE ? CCP4 ? 2.090 ? ? ? CO ? CCP4 ? 1.980 ? ? ? CU ? CCP4 ? 2.560 ? ? ? ZN ? CCP4 ? 2.050 ? ? ? BR ? CCP4 ? 2.290 ? ? ? CD ? CCP4 ? 2.660 ? ? ? I ? CCP4 ? 2.050 ? ? ? PB ? CCP4 ? 2.290 ? ? ? HG ? CCP4 ? 2.070 ? ? ? U ? CCP4 ? 2.770 ? ? ? W ? CCP4 ? 2.740 ? ? ? Y ? CCP4 ? 3.550 ? ? ? K ? CCP4 ? 4.540 ? ? ? SI ? CCP4 ? 1.860 ? ? ? AL ? CCP4 ? 2.240 ? ? ? GD ? CCP4 ? 3.570 ? ? ? NI ? CCP4 ? 2.490 ? ? ? SR ? CCP4 ? 4.300 ? ? ? IN ? CCP4 ? 3.250 ? ? ? HO ? CCP4 ? 3.490 ? ? ? YB ? CCP4 ? 3.880 ? ? ? TE ? CCP4 ? 2.860 ? ? ? LI ? CCP4 ? 3.040 ? ? ? RB ? CCP4 ? 4.950 ? ? ? BA ? CCP4 ? 4.350 ? ? ? CS ? CCP4 ? 5.310 ? ? ? SM ? CCP4 ? 3.600 ? ? ? TL ? CCP4 ? 3.400 ? ? ? PT ? CCP4 ? 2.750 ? ? ? BE ? CCP4 ? 2.230 ? ? ? SE ? CCP4 ? 2.200 ? ? ? MO ? CCP4 ? 2.200 ? ? ? CSP ? CCP4 ? 1.200 ? ? ? C ? CCP4 ? 1.340 ? ? ? C1 ? CCP4 ? 1.340 ? ? ? C2 ? CCP4 ? 1.340 ? ? ? CR1 ? CCP4 ? 1.340 ? ? ? CR2 ? CCP4 ? 1.340 ? ? ? CR1H ? CCP4 ? 1.390 ? ? ? CR15 ? CCP4 ? 1.390 ? ? ? CR5 ? CCP4 ? 1.390 ? ? ? CR56 ? CCP4 ? 1.390 ? ? ? CR55 ? CCP4 ? 1.390 ? ? ? CR16 ? CCP4 ? 1.390 ? ? ? CR6 ? CCP4 ? 1.390 ? ? ? CR66 ? CCP4 ? 1.390 ? ? ? CH1 ? CCP4 ? 1.530 ? ? ? CH2 ? CCP4 ? 1.530 ? ? ? CH3 ? CCP4 ? 1.530 ? ? ? CT ? CCP4 ? 1.530 ? ? ? NS ? CCP4 ? 1.130 ? ? ? N ? CCP4 ? 1.400 ? ? ? NC1 ? CCP4 ? 1.400 ? ? ? NH1 ? CCP4 ? 1.400 ? ? ? NC2 ? CCP4 ? 1.400 ? ? ? NH2 ? CCP4 ? 1.400 ? ? ? NC3 ? CCP4 ? 1.400 ? ? ? NT ? CCP4 ? 1.400 ? ? ? NT1 ? CCP4 ? 1.400 ? ? ? NT2 ? CCP4 ? 1.400 ? ? ? NT3 ? CCP4 ? 1.400 ? ? ? NPA ? CCP4 ? 1.400 ? ? ? NPB ? CCP4 ? 1.400 ? ? ? NR5 ? CCP4 ? 1.350 ? ? ? NR15 ? CCP4 ? 1.350 ? ? ? NRD5 ? CCP4 ? 1.350 ? ? ? NR56 ? CCP4 ? 1.350 ? ? ? NR6 ? CCP4 ? 1.350 ? ? ? NR66 ? CCP4 ? 1.350 ? ? ? NR16 ? CCP4 ? 1.350 ? ? ? NRD6 ? CCP4 ? 1.350 ? ? ? OS ? CCP4 ? 1.210 ? ? ? O ? CCP4 ? 1.410 ? ? ? O2 ? CCP4 ? 1.320 ? ? ? OH1 ? CCP4 ? 1.480 ? ? ? OH2 ? CCP4 ? 1.480 ? ? ? OHA ? CCP4 ? 1.480 ? ? ? OHB ? CCP4 ? 1.480 ? ? ? OHC ? CCP4 ? 1.480 ? ? ? OC2 ? CCP4 ? 1.210 ? ? ? OC ? CCP4 ? 1.210 ? ? ? OP ? CCP4 ? 1.210 ? ? ? OB ? CCP4 ? 1.210 ? ? ? P ? CCP4 ? 1.600 ? ? ? PS ? CCP4 ? 1.600 ? ? ? S ? CCP4 ? 1.800 ? ? ? SH1 ? CCP4 ? 1.800 ? ? ? H ? CCP4 ? 1.000 ? ? ? OW HW AMBER 553.0 0.9572 ? ? 'TIP3P water' HW HW AMBER 553.0 1.5136 ? ? 'TIP3P water' C CA AMBER 469.0 1.409 ? ? 'JCC,7,(1986),230; TYR' C CB AMBER 447.0 1.419 ? ? 'JCC,7,(1986),230; GUA' C CM AMBER 410.0 1.444 ? ? 'JCC,7,(1986),230; THY,URA' C CT AMBER 317.0 1.522 ? ? 'JCC,7,(1986),230; AA' C N* AMBER 424.0 1.383 ? ? 'JCC,7,(1986),230; CYT,URA' C NA AMBER 418.0 1.388 ? ? 'JCC,7,(1986),230; GUA.URA' C NC AMBER 457.0 1.358 ? ? 'JCC,7,(1986),230; CYT' C O AMBER 570.0 1.229 ? ? 'JCC,7,(1986),230; AA,CYT,GUA,THY,URA' C O2 AMBER 656.0 1.250 ? ? 'JCC,7,(1986),230; GLU,ASP' C OH AMBER 450.0 1.364 ? ? 'JCC,7,(1986),230; TYR' CA CA AMBER 469.0 1.400 ? ? 'JCC,7,(1986),230; BENZENE,PHE,TRP,TYR' CA CB AMBER 469.0 1.404 ? ? 'JCC,7,(1986),230; ADE,TRP' CA CM AMBER 427.0 1.433 ? ? 'JCC,7,(1986),230; CYT' CA CT AMBER 317.0 1.510 ? ? 'JCC,7,(1986),230; PHE,TYR' CA HA AMBER 367.0 1.080 ? ? 'changed from 340. bsd on C6H6 nmodes; PHE,TRP,TYR' CA H4 AMBER 367.0 1.080 ? ? 'changed from 340. bsd on C6H6 nmodes; no assigned' CA N2 AMBER 481.0 1.340 ? ? 'JCC,7,(1986),230; ARG,CYT,GUA' CA NA AMBER 427.0 1.381 ? ? 'JCC,7,(1986),230; GUA' CA NC AMBER 483.0 1.339 ? ? 'JCC,7,(1986),230; ADE,CYT,GUA' CB CB AMBER 520.0 1.370 ? ? 'JCC,7,(1986),230; ADE,GUA' CB N* AMBER 436.0 1.374 ? ? 'JCC,7,(1986),230; ADE,GUA' CB NB AMBER 414.0 1.391 ? ? 'JCC,7,(1986),230; ADE,GUA' CB NC AMBER 461.0 1.354 ? ? 'JCC,7,(1986),230; ADE,GUA' CK H5 AMBER 367.0 1.080 ? ? 'changed from 340. bsd on C6H6 nmodes; ADE,GUA' CK N* AMBER 440.0 1.371 ? ? 'JCC,7,(1986),230; ADE,GUA' CK NB AMBER 529.0 1.304 ? ? 'JCC,7,(1986),230; ADE,GUA' CM CM AMBER 549.0 1.350 ? ? 'JCC,7,(1986),230; CYT,THY,URA' CM CT AMBER 317.0 1.510 ? ? 'JCC,7,(1986),230; THY' CM HA AMBER 367.0 1.080 ? ? 'changed from 340. bsd on C6H6 nmodes; CYT,URA' CM H4 AMBER 367.0 1.080 ? ? 'changed from 340. bsd on C6H6 nmodes; CYT,URA' CM H5 AMBER 367.0 1.080 ? ? 'changed from 340. bsd on C6H6 nmodes; not assigned' CM N* AMBER 448.0 1.365 ? ? 'JCC,7,(1986),230; CYT,THY,URA' CQ H5 AMBER 367.0 1.080 ? ? 'changed from 340. bsd on C6H6 nmodes; ADE' CQ NC AMBER 502.0 1.324 ? ? 'JCC,7,(1986),230; ADE' CT CT AMBER 310.0 1.526 ? ? 'JCC,7,(1986),230; AA, SUGARS' CT HC AMBER 340.0 1.090 ? ? 'changed from 331 bsd on NMA nmodes; AA, SUGARS' CT H1 AMBER 340.0 1.090 ? ? 'changed from 331 bsd on NMA nmodes; AA, RIBOSE' CT H2 AMBER 340.0 1.090 ? ? 'changed from 331 bsd on NMA nmodes; SUGARS' CT H3 AMBER 340.0 1.090 ? ? 'changed from 331 bsd on NMA nmodes; not assigned' CT HP AMBER 340.0 1.090 ? ? 'changed from 331; AA lysine, methyl ammonium cation' CT N* AMBER 337.0 1.475 ? ? 'JCC,7,(1986),230; ADE,CYT,GUA,THY,URA' CT N2 AMBER 337.0 1.463 ? ? 'JCC,7,(1986),230; ARG' CT OH AMBER 320.0 1.410 ? ? 'JCC,7,(1986),230; SUGARS' CT OS AMBER 320.0 1.410 ? ? 'JCC,7,(1986),230; NUCLEIC ACIDS' H N2 AMBER 434.0 1.010 ? ? 'JCC,7,(1986),230; ADE,CYT,GUA,ARG' H N* AMBER 434.0 1.010 ? ? 'for plain unmethylated bases ADE,CYT,GUA,ARG' H NA AMBER 434.0 1.010 ? ? 'JCC,7,(1986),230; GUA,URA,HIS' HO OH AMBER 553.0 0.960 ? ? 'JCC,7,(1986),230; SUGARS,SER,TYR' HO OS AMBER 553.0 0.960 ? ? 'JCC,7,(1986),230; NUCLEOTIDE ENDS' O2 P AMBER 525.0 1.480 ? ? 'JCC,7,(1986),230; NA PHOSPHATES' OH P AMBER 230.0 1.610 ? ? 'JCC,7,(1986),230; NA PHOSPHATES' OS P AMBER 230.0 1.610 ? ? 'JCC,7,(1986),230; NA PHOSPHATES' C* HC AMBER 367.0 1.080 ? ? 'changed from 340. bsd on C6H6 nmodes, not needed AA' C N AMBER 490.0 1.335 ? ? 'JCC,7,(1986),230; AA' C* CB AMBER 388.0 1.459 ? ? 'JCC,7,(1986),230; TRP' C* CT AMBER 317.0 1.495 ? ? 'JCC,7,(1986),230; TRP' C* CW AMBER 546.0 1.352 ? ? 'JCC,7,(1986),230; TRP' CA CN AMBER 469.0 1.400 ? ? 'JCC,7,(1986),230; TRP' CB CN AMBER 447.0 1.419 ? ? 'JCC,7,(1986),230; TRP' CC CT AMBER 317.0 1.504 ? ? 'JCC,7,(1986),230; HIS' CC CV AMBER 512.0 1.375 ? ? 'JCC,7,(1986),230; HIS(delta)' CC CW AMBER 518.0 1.371 ? ? 'JCC,7,(1986),230; HIS(epsilon)' CC NA AMBER 422.0 1.385 ? ? 'JCC,7,(1986),230; HIS' CC NB AMBER 410.0 1.394 ? ? 'JCC,7,(1986),230; HIS' CN NA AMBER 428.0 1.380 ? ? 'JCC,7,(1986),230; TRP' CR H5 AMBER 367.0 1.080 ? ? 'changed from 340. bsd on C6H6 nmodes;HIS' CR NA AMBER 477.0 1.343 ? ? 'JCC,7,(1986),230; HIS' CR NB AMBER 488.0 1.335 ? ? 'JCC,7,(1986),230; HIS' CT N AMBER 337.0 1.449 ? ? 'JCC,7,(1986),230; AA' CT N3 AMBER 367.0 1.471 ? ? 'JCC,7,(1986),230; LYS' CT S AMBER 227.0 1.810 ? ? 'changed from 222.0 based on dimethylS nmodes' CT SH AMBER 237.0 1.810 ? ? 'changed from 222.0 based on methanethiol nmodes' CV H4 AMBER 367.0 1.080 ? ? 'changed from 340. bsd on C6H6 nmodes; HIS' CV NB AMBER 410.0 1.394 ? ? 'JCC,7,(1986),230; HIS' CW H4 AMBER 367.0 1.080 ? ? 'changed from 340. bsd on C6H6 nmodes;HIS(epsilon,+)' CW NA AMBER 427.0 1.381 ? ? 'JCC,7,(1986),230; HIS,TRP' H N AMBER 434.0 1.010 ? ? 'JCC,7,(1986),230; AA' H N3 AMBER 434.0 1.010 ? ? 'JCC,7,(1986),230; LYS' HS SH AMBER 274.0 1.336 ? ? 'JCC,7,(1986),230; CYS' S S AMBER 166.0 2.038 ? ? 'JCC,7,(1986),230; CYX (SCHERAGA)' CT F AMBER 367.0 1.380 ? ? 'JCC,13,(1992),963;CF4; R0=1.332 FOR CHF3' BR CS CHARMM 300.0000 1.880 ? ? '?' C C CHARMM 600.000 1.3350 ? ? 'ALLOW ARO HEM HEME VINYL SUBSTITUENT (KK FROM PROPENE )' C CB CHARMM 386.0000 1.4190 ? ? '?' C CH CHARMM 405.0000 1.52 ? ? 'FROM PARAM6' C CH1E CHARMM 405.0 1.52 ? ? 'EXCEPT WHERE NOTED. CH1E CH2E CH3E AND CT' C CH2E CHARMM 405.0 1.52 ? ? 'ALL TREATED THE SAME. UREY BRADLEY TERMS ADDED' C CH3E CHARMM 405.0 1.52 ? ? '?' C CR1E CHARMM 450.0 1.38 ? ? '?' C CS CHARMM 386.0000 1.4440 ? ? '?' C CT CHARMM 405.0 1.53 ? ? '?' C N CHARMM 471.0 1.33 ? ? '?' C NC2 CHARMM 400.0 1.33 ? ? 'BOND LENGTH FROM PARMFIX9 FORCE K APROXIMATE' C NH1 CHARMM 471.0 1.33 ? ? '?' C NH2 CHARMM 471.0 1.33 ? ? '?' C NP CHARMM 471.0 1.33 ? ? '?' C NR CHARMM 471.0 1.33 ? ? '?' C O CHARMM 580.0 1.23 ? ? '?' C OC CHARMM 580.0 1.23 ? ? 'FORCE DECREASE AND LENGTH INCREASE FROM C O' C OH1 CHARMM 450.0 1.38 ? ? 'FROM PARMFIX9 (NO VALUE IN GELIN THESIS)' C OS CHARMM 292.0 1.43 ? ? 'FROM DEP NORMAL MODE FIT' C OS CHARMM 292.0000 1.43 ? ? 'INFER. DEP' C OSS CHARMM 292.0000 1.43 ? ? 'INFER. DEP' C OST CHARMM 292.0000 1.43 ? ? 'INFER. DEP' C2 C CHARMM 337.0000 1.44 ? ? '?' C2 C2 CHARMM 315.0000 1.5250 ? ? 'THF' C2 CH CHARMM 201.0000 1.5250 ? ? '?' C2 NA CHARMM 300.0000 1.381 ? ? '?' C2 NH3 CHARMM 422.0 1.45 ? ? 'FROM PARAM7' C2 NS CHARMM 337.0000 1.48 ? ? '?' C3 C2 CHARMM 201.0000 1.5250 ? ? 'DEP' C3 CA CHARMM 386.0000 1.525 ? ? 'INFER. FROM DEP' C3 CH CHARMM 201.0000 1.5250 ? ? '?' C3 N2 CHARMM 400.0000 1.45 ? ? '?' C3 NA CHARMM 400.0000 1.49 ? ? '?' C3 NB CHARMM 400.0000 1.49 ? ? '?' C3 NS CHARMM 400.0000 1.49 ? ? '?' C3 OH CHARMM 292.0000 1.38 ? ? '?' C3 OS CHARMM 292.0000 1.38 ? ? 'INFER. FROM DEP' C3 OSS CHARMM 292.0000 1.38 ? ? 'INFER. FROM DEP' C3 OST CHARMM 292.0000 1.38 ? ? 'INFER. FROM DEP' CA C2 CHARMM 386.0000 1.525 ? ? '?' CA CA CHARMM 305.000 1.3750 ? ? 'ALLOW ARO BENZENE JES 8/25/89' CA CA CHARMM 400.0000 1.37 ? ? '?' CA CB CHARMM 386.0000 1.4040 ? ? 'INFER. FROM URA' CA CS CHARMM 400.0000 1.44 ? ? '?' CA NB CHARMM 450.0000 1.391 ? ? '?' CA NS CHARMM 400.0000 1.37 ? ? '?' CA ON2B CHARMM 340.0 1.38 ? ? 'PHENOL PHOSPHATE 6/94 ' CB CB CHARMM 550.0000 1.3700 ? ? 'SIMILAR TO CF=CF' CB NA CHARMM 325.0000 1.388 ? ? '?' CBS CTS CHARMM 325.5297 1.5074 ? ? '?' CBS OES CHARMM 385.3133 1.4202 ? ? '?' CBS OHS CHARMM 384.0792 1.3932 ? ? '?' CE CB CHARMM 400.0000 1.404 ? ? '?' CE N2 CHARMM 400.0000 1.333 ? ? '?' CE NA CHARMM 300.0000 1.381 ? ? '?' CE1 CE1 CHARMM 440.000 1.3400 ? ? 'FOR BUTENE; FROM PROPENE YIN/ 12/95' CE1 CE2 CHARMM 500.000 1.3420 ? ? 'FOR PROPENE YIN/ 12/95' CE1 CT2 CHARMM 365.000 1.5020 ? ? 'FOR BUTENE; FROM PROPENE YIN/ 12/95' CE1 CT3 CHARMM 383.000 1.5040 ? ? 'FOR BUTENE YIN/ 12/95' CE2 CE2 CHARMM 510.000 1.3300 ? ? 'FOR ETHENE YIN/ 12/95' CEL1 CEL1 CHARMM 440.000 1.340 ? ? 'BUTENE YIN 12/95' CEL1 CEL2 CHARMM 500.000 1.342 ? ? 'PROPENE YIN 12/95' CEL1 CTL2 CHARMM 365.000 1.502 ? ? 'BUTENE; FROM PROPENE YIN 12/95' CEL1 CTL3 CHARMM 383.000 1.504 ? ? 'BUTENE YIN 12/95' CEL2 CEL2 CHARMM 510.000 1.330 ? ? 'ETHENE YIN 12/95' CF C CHARMM 386.0000 1.4440 ? ? 'URA' CF CA CHARMM 386.0000 1.4330 ? ? '?' CF CF CHARMM 684.0000 1.3500 ? ? 'URA' CF NA CHARMM 301.0000 1.365 ? ? 'URA' CH CB CHARMM 400.0000 1.525 ? ? '?' CH CH CHARMM 201.0000 1.5250 ? ? '?' CH CS CHARMM 400.0000 1.525 ? ? '?' CH N2 CHARMM 422.0000 1.475 ? ? 'PARAM6' CH NA CHARMM 422.0000 1.45 ? ? '?' CH1E CH1E CHARMM 225.0 1.53 ? ? '?' CH1E CH2E CHARMM 225.0 1.52 ? ? '?' CH1E CH3E CHARMM 225.0 1.52 ? ? '?' CH1E N CHARMM 422.0 1.45 ? ? '?' CH1E NH1 CHARMM 422.0 1.45 ? ? '?' CH1E NH2 CHARMM 422.0 1.45 ? ? '?' CH1E NH3 CHARMM 422.0 1.45 ? ? '?' CH1E OH1 CHARMM 400.0 1.42 ? ? 'FROM PARMFIX9 (NO VALUE IN GELIN THESIS)' CH2E CH2E CHARMM 225.0 1.52 ? ? '?' CH2E CH3E CHARMM 225.0 1.54 ? ? '?' CH2E CR1E CHARMM 250.0 1.45 ? ? 'FROM WARSHEL AND KARPLUS 1972 JACS 96:5612' CH2E N CHARMM 422.0 1.45 ? ? '?' CH2E NH1 CHARMM 422.0 1.45 ? ? '?' CH2E NH2 CHARMM 422.0 1.45 ? ? '?' CH2E NH3 CHARMM 422.0 1.45 ? ? '?' CH2E OH1 CHARMM 400.0 1.42 ? ? '?' CH2E S CHARMM 450.0 1.81 ? ? '?FROM PARMFIX9' CH2E SH1E CHARMM 450.0 1.81 ? ? '?' CH3E NH1 CHARMM 422.0 1.49 ? ? '?' CH3E NR CHARMM 422.0 1.49 ? ? '?FOR NETROPSIN' CH3E OS CHARMM 292.0 1.38 ? ? '?FROM DEP NORMAL MODE FIT' CH3E S CHARMM 450.0 1.77 ? ? '?FROM PARMFIX9' CM OM CHARMM 1115.0 1.128 ? ? '?FROM CAUGHEY ET AL(1978) CARBON MONOXIDE' CN1 CN3 CHARMM 302.0 1.425 ? ? 'U T PAR_A4 JWK 9/30/91' CN1 CN5 CHARMM 302.0 1.360 ? ? 'G JWK 7/24/91' CN1 NN2 CHARMM 302.0 1.400 ? ? 'U JWK 7/24/91' CN1 NN2G CHARMM 340.0 1.410 ? ? 'G PAR_A4 JWK 9/30/91' CN1 NN2U CHARMM 340.0 1.410 ? ? 'U PAR_A4 JWK 9/30/91' CN1 NN3 CHARMM 400.0 1.358 ? ? 'C PAR_A6 JWK 9/30/91' CN1 ON1 CHARMM 620.0 1.235 ? ? 'U A G PAR_A4 10/2/91' CN1 ON1C CHARMM 620.0 1.245 ? ? 'C 10/2/91' CN1A CN3 CHARMM 302.0 1.480 ? ? 'NAD/PPI JJP1/ 7/95' CN1A NN1 CHARMM 560.0 1.360 ? ? 'NAD/PPI JJP1/ 7/95' CN1A ON1 CHARMM 860.0 1.230 ? ? 'NAD/PPI JJP1/ 7/95' CN2 CN3 CHARMM 302.0 1.420 ? ? 'C JWK 7/24/91' CN2 CN3D CHARMM 260.0 1.405 ? ? '5MC 9/9/93 FROM CN2 CN3' CN2 CN5 CHARMM 302.0 1.360 ? ? 'A JWK 10/2/91' CN2 NN1 CHARMM 400.0 1.365 ? ? 'C A G JWK 10/2/91' CN2 NN2G CHARMM 400.0 1.400 ? ? 'G JWK 7/24/91' CN2 NN3 CHARMM 400.0 1.340 ? ? 'C PAR_A6 JWK 9/30/91' CN2 NN3A CHARMM 320.0 1.340 ? ? 'A PAR_A8 JWK 9/30/91' CN3 CN3 CHARMM 560.0 1.335 ? ? 'PAR_A4 JWK 9/30/91' CN3 CN8 CHARMM 222.5 1.490 ? ? 'NADH/PPI JJP1/ 7/95' CN3 CN9 CHARMM 230.0 1.480 ? ? 'T PAR_51 7/24/91' CN3 HN3 CHARMM 350.0 1.09 ? ? 'C U JWK' CN3 HN3B CHARMM 350.0 1.09 ? ? 'NAD/PPI JJP1/ 7/95' CN3 NN2 CHARMM 302.0 1.365 ? ? 'C U JWK 7/24/91' CN3A CN3 CHARMM 450.0 1.360 ? ? 'NAD/PPI JJP1/ 7/95' CN3A HN3B CHARMM 350.0 1.09 ? ? 'NAD/PPI JJP1/ 7/95' CN3B CN3 CHARMM 420.0 1.350 ? ? 'NAD/PPI JJP1/ 7/95' CN3B HN3B CHARMM 350.0 1.09 ? ? 'NAD/PPI JJP1/ 7/95' CN3B NN2 CHARMM 420.0 1.315 ? ? 'NAD/PPI JJP1/ 7/95' CN3C CN3 CHARMM 420.0 1.320 ? ? 'NADH/PPI JJP1/ 7/95' CN3C HN3 CHARMM 374.0 1.09 ? ? 'NADH/PPI JJP1/ 7/95' CN3C NN2 CHARMM 420.0 1.355 ? ? 'NADH/PPI JJP1/ 7/95' CN3D CN3 CHARMM 560.0 1.335 ? ? '5MC 9/9/93 FROM CN3 CN3' CN3D CN9 CHARMM 230.0 1.480 ? ? '5MC 9/9/93 FROM CN3 CN9' CN4 HN3 CHARMM 380.0 1.09 ? ? 'G A JWK PAR_A7 9/30/91' CN4 NN2 CHARMM 300.0 1.365 ? ? 'G A JWK 7/24/91' CN4 NN2G CHARMM 350.0 1.365 ? ? 'INOSINE 2/94' CN4 NN3A CHARMM 310.0 1.310 ? ? 'A JWK PAR_A7 9/30/91' CN4 NN3I CHARMM 450.0 1.295 ? ? 'INOSINE 2/94' CN4 NN4 CHARMM 400.0 1.308 ? ? 'G A JWK PAR_A8 9/30/91' CN5 CN5 CHARMM 320.0 1.370 ? ? 'G A JWK PAR_A8 9/30/91' CN5 NN2 CHARMM 302.0 1.408 ? ? 'G A JWK 7/24/91' CN5 NN3A CHARMM 350.0 1.336 ? ? 'A JWK PAR_A8 9/30/91' CN5 NN3I CHARMM 350.0 1.346 ? ? 'INOSINE 2/94' CN5 NN4 CHARMM 350.0 1.360 ? ? 'G A JWK PAR_A8 9/30/91' CN6 CN6 CHARMM 222.5 1.516 ? ? 'RIBOSE ' CN6 CN6B CHARMM 222.5 1.527 ? ? 'RIBOSE ' CN6 CN6C CHARMM 222.5 1.537 ? ? 'RIBOSE ' CN6 CN7 CHARMM 222.5 1.516 ? ? 'RIBOSE ' CN6 CN8 CHARMM 222.5 1.516 ? ? 'RIBOSE ' CN6 CN9 CHARMM 222.5 1.516 ? ? 'RIBOSE ' CN6 HN6 CHARMM 309.0 1.111 ? ? 'RIBOSE ' CN6 ON2 CHARMM 340.0 1.43 ? ? 'FROM CN7 ON2 ' CN6 ON5 CHARMM 428.0 1.420 ? ? 'RIBOSE MEOH' CN6 ON6 CHARMM 296.7 1.445 ? ? 'RIBOSE ' CN6B CN6C CHARMM 222.5 1.527 ? ? 'RIBOSE ' CN6B HN6 CHARMM 309.0 1.111 ? ? 'RIBOSE ' CN6B NN1 CHARMM 300.0 1.48 ? ? 'RIBOSE ' CN6B NN2 CHARMM 300.0 1.48 ? ? 'RIBOSE ' CN6B ON6 CHARMM 296.7 1.41 ? ? 'RIBOSE ' CN6C HN6 CHARMM 309.0 1.111 ? ? 'RIBOSE ' CN7 CN7 CHARMM 222.50 1.500 ? ? 'ALKANES SACRED' CN7 CN8 CHARMM 222.50 1.538 ? ? 'ALKANES FREE' CN7 CN9 CHARMM 222.50 1.538 ? ? 'ALKANES SACRED' CN7 HN7 CHARMM 309.0 1.111 ? ? 'ALKANES SACRED' CN8 CN9 CHARMM 222.50 1.528 ? ? 'ALKANES SACRED' CN8 HN7 CHARMM 309.0 1.111 ? ? 'ALKANES SACRED' CN8 NN2 CHARMM 400.0 1.460 ? ? '9-E-GUA ' CN8 ON2 CHARMM 340.0 1.43 ? ? 'DMP ' CN8 ON5 CHARMM 428.0 1.42 ? ? 'RIBOSE MEOH' CN9 HN7 CHARMM 322.0 1.111 ? ? 'ALKANES SACRED' CN9 NN2 CHARMM 400.0 1.460 ? ? 'FOR 9-M-ADE(THY) ' CN9 ON2 CHARMM 340.0 1.43 ? ? 'DMP ' CP1 C CHARMM 250.000 1.4900 ? ? 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CP1 CC CHARMM 250.000 1.4900 ? ? 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CP1 CD CHARMM 200.000 1.4900 ? ? 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CP2 CP1 CHARMM 222.500 1.5270 ? ? 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CP2 CP2 CHARMM 222.500 1.5370 ? ? 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CP3 CP2 CHARMM 222.500 1.5370 ? ? 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CPB C CHARMM 450.000 1.3800 ? ? 'ALLOW HEM HEME (6-LIGANDED): SUBSTITUENTS ' CPB CPA CHARMM 299.800 1.4432 ? ? 'ALLOW HEM HEME (6-LIGANDED): PORPHYRIN MACROCYCLE ' CPB CPB CHARMM 340.700 1.3464 ? ? 'ALLOW HEM HEME (6-LIGANDED): PORPHYRIN MACROCYCLE ' CPH1 CPH1 CHARMM 410.000 1.3600 ? ? 'ALLOW ARO HISTIDINE 6/27/90' CPM CPA CHARMM 360.000 1.3716 ? ? 'ALLOW HEM HEME (6-LIGANDED): PORPHYRIN MACROCYCLE ' CPT CA CHARMM 305.000 1.3680 ? ? 'ALLOW ARO' CPT CPT CHARMM 360.000 1.4000 ? ? 'ALLOW ARO 12/30/91 FOR JWK' CR1E CR1E CHARMM 450.0 1.38 ? ? '?' CR1E NH1 CHARMM 450.0 1.305 ? ? '?' CR1E NR CHARMM 450.0 1.305 ? ? '?' CS C3 CHARMM 201.0000 1.5250 ? ? '?' CS CF CHARMM 386.0000 1.3430 ? ? '?' CT CT CHARMM 200.0 1.53 ? ? '?' CT N CHARMM 422.0 1.45 ? ? '?' CT NC2 CHARMM 422.0 1.45 ? ? '?' CT NH1 CHARMM 422.0 1.45 ? ? '?' CT NH2 CHARMM 422.0 1.45 ? ? '?' CT NH3 CHARMM 422.0 1.45 ? ? '?' CT OH1 CHARMM 400.0 1.42 ? ? '?' CT S CHARMM 450.0 1.81 ? ? '?' CT1 C CHARMM 250.000 1.4900 ? ? 'ALLOW ALI PEP POL ARO 12/30/91 FOR JWK' CT1 CC CHARMM 200.000 1.5220 ? ? 'ALLOW POL ALA DIPEPTIDE AB INITIO CALC' CT1 CD CHARMM 200.000 1.5220 ? ? 'ALLOW POL 4/05/91 FOR ASN ASP GLN GLU AND CTERS' CT1 CT1 CHARMM 222.500 1.5000 ? ? 'ALLOW ALI 5/02/91 ACETIC ACID PURE SOLVENT' CT2 C CHARMM 250.000 1.4900 ? ? 'ALLOW ALI PEP POL ARO ALKANE UPDATE 3/2/92' CT2 CA CHARMM 230.000 1.4900 ? ? 'ALLOW ALI ARO ALA DIPEPTIDE AB INITIO CALC' CT2 CC CHARMM 200.000 1.5220 ? ? 'ALLOW POL PHE TYR JES 8/25/89' CT2 CD CHARMM 200.000 1.5220 ? ? 'ALLOW POL 4/05/91 FOR ASN ASP GLN GLU AND CTERS' CT2 CPB CHARMM 230.000 1.4900 ? ? 'ALLOW HEM 5/02/91 ACETIC ACID PURE SOLVENT' CT2 CPH1 CHARMM 229.630 1.5000 ? ? 'ALLOW ARO HEME (6-LIGANDED): SUBSTITUENTS ' CT2 CT1 CHARMM 222.500 1.5380 ? ? 'ALLOW ALI HIS 7/22/89 FC FROM CT2CT BL FROM CRYSTALS' CT2 CT2 CHARMM 222.500 1.5300 ? ? 'ALLOW ALI ALKANE UPDATE 3/2/92' CT3 C CHARMM 250.000 1.4900 ? ? 'ALLOW ALI PEP POL ARO ALA DIPEPTIDE AB INITIO CALCS' CT3 CA CHARMM 230.000 1.4900 ? ? 'ALLOW ALI ARO TOLUENE 3/7/92' CT3 CC CHARMM 200.000 1.5220 ? ? 'ALLOW POL 4/05/91 FOR ASN ASP GLN GLU AND CTERS' CT3 CD CHARMM 200.000 1.5220 ? ? 'ALLOW POL 5/02/91 ACETIC ACID PURE SOLVENT' CT3 CPB CHARMM 230.000 1.4900 ? ? 'ALLOW HEM HEME (6-LIGANDED): SUBSTITUENTS ' CT3 CPH1 CHARMM 229.630 1.5000 ? ? 'ALLOW ARO HIS 7/22/89 FC FROM CT2CT BL FROM CRYSTALS' CT3 CS CHARMM 190.000 1.5310 ? ? 'ALLOW SUL ETHYLTHIOLATE 6-31+G* GEOM/FREQ 6/1/92' CT3 CT1 CHARMM 222.500 1.5380 ? ? 'ALLOW ALI ALKANE UPDATE 3/2/92' CT3 CT2 CHARMM 222.500 1.5280 ? ? 'ALLOW ALI ALKANE UPDATE 3/2/92' CT3 CT3 CHARMM 222.500 1.5300 ? ? 'ALLOW ALI ALKANE UPDATE 3/2/92' CTL1 CL CHARMM 200.0 1.522 ? ? 'METHYL ACETATE' CTL1 CTL1 CHARMM 222.500 1.500 ? ? 'ALKANES 3/92' CTL1 CTL2 CHARMM 222.500 1.538 ? ? 'ALKANES 3/92' CTL1 CTL3 CHARMM 222.500 1.538 ? ? 'ALKANES 3/92' CTL1 HAL CHARMM 309.00 1.111 ? ? 'ALKANES 3/92' CTL1 OSL CHARMM 340.0 1.43 ? ? 'PHOSPHATE' CTL2 CL CHARMM 200.0 1.522 ? ? 'METHYL ACETATE' CTL2 CTL2 CHARMM 222.500 1.530 ? ? 'ALKANES 3/92' CTL2 CTL3 CHARMM 222.500 1.528 ? ? 'ALKANES 3/92' CTL2 HAL CHARMM 309.00 1.111 ? ? 'ALKANES 3/92' CTL2 HL CHARMM 300.00 1.08 ? ? 'TETRAMETHYLAMMONIUM' CTL2 OSL CHARMM 340.0 1.43 ? ? 'PHOSPHATE' CTL3 CL CHARMM 200.0 1.522 ? ? 'METHYL ACETATE' CTL3 CTL3 CHARMM 222.500 1.530 ? ? 'ALKANES 3/92' CTL3 HAL CHARMM 322.00 1.111 ? ? 'ALKANES 3/92' CTL3 HL CHARMM 300.00 1.08 ? ? 'TETRAMETHYLAMMONIUM' CTL3 OSL CHARMM 340.0 1.43 ? ? 'PHOSPHATE' CTS CTS CHARMM 325.5297 1.5066 ? ? '?' CTS OES CHARMM 385.3133 1.4165 ? ? '?' CTS OHS CHARMM 384.0792 1.4066 ? ? '?' CY CA CHARMM 350.000 1.3650 ? ? 'ALLOW ARO 5/08/91 INDOLE CCDB STRUCTURE SEARCH' CY CPT CHARMM 350.000 1.4400 ? ? 'ALLOW ARO 12/30/91 FOR JWK' CY CT2 CHARMM 230.000 1.5100 ? ? 'ALLOW ARO JWK KB FROM ALKANE FREQ.. B0 FROM TRP CRYSTAL' FE CM CHARMM 258.0 1.79 ? ? 'FROM KROEKER ET AL(JCP:72:4846)' FE CM CHARMM 258.000 1.9000 ? ? 'ALLOW HEM HEME (6-LIGANDED): CO LIGAND ' FE CPM CHARMM 0.000 3.3814 ? ? 'ALLOW HEM HEME (6-LIGANDED): FOR IC PARA ONLY ' FE NP CHARMM 500.0 2.09 ? ? '?' FE NR CHARMM 65.0 1.98 ? ? 'FROM NAGAI ET AL(1980)' FE OM CHARMM 250.0 1.8 ? ? 'JUST A GUESS.' H CD CHARMM 330.000 1.1100 ? ? 'ALLOW PEP POL ARO 5/02/91 ACETIC ACID PURE SOLVENT' H H CHARMM 0.0 1.633 ? ? 'FROM ST2 GEOMETRY (FOR SHAKE W/PARAM)' H NA CHARMM 472.0000 1.0100 ? ? 'URA' H NH1 CHARMM 405.0 0.98 ? ? 'GELIN AND IR STRETCH 3200 CM 1' H NH2 CHARMM 405.0 0.98 ? ? '?' H NH3 CHARMM 472.0000 1.04 ? ? 'AND DISTANCE FROM PARAM7' H NS CHARMM 472.0000 1.0100 ? ? 'INFERENCE' H OH1 CHARMM 450.0 0.96 ? ? 'FROM IR STRETCH 3400 CM 1' H OH2 CHARMM 450.0 1.00 ? ? 'FROM ST2 GEOMETRY' H2 N2 CHARMM 472.0000 1.0100 ? ? 'INFER.' HA C CHARMM 330.000 1.1000 ? ? 'ALLOW ARO HEM HEME VINYL SUBSTITUENT (KK FROM PROPENE )' HA C CHARMM 350.0 1.08 ? ? '?' HA CA CHARMM 340.000 1.0830 ? ? 'ALLOW ARO TRP 10/02/89' HA CC CHARMM 317.130 1.1000 ? ? 'ALLOW POL 5/13/91 FORMAMIDE GEOMETRY AND VIBRATIONS' HA CP2 CHARMM 309.000 1.1110 ? ? 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' HA CP3 CHARMM 309.000 1.1110 ? ? 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' HA CPM CHARMM 367.600 1.0900 ? ? 'ALLOW HEM HEME (6-LIGANDED): PORPHYRIN MACROCYCLE ' HA CS CHARMM 300.000 1.1110 ? ? 'ALLOW SUL METHYLTHIOLATE 6-31+G* GEOM/FREQ 6/1/92' HA CT CHARMM 300.0 1.08 ? ? '?' HA CT1 CHARMM 309.000 1.1110 ? ? 'ALLOW ALI ALKANE UPDATE 3/2/92' HA CT2 CHARMM 309.000 1.1110 ? ? 'ALLOW ALI ALKANE UPDATE 3/2/92' HA CT3 CHARMM 322.000 1.1110 ? ? 'ALLOW ALI ALKANE UPDATE 3/2/92' HA CY CHARMM 330.000 1.0800 ? ? 'ALLOW ARO JWK 05/14/91 NEW R0 FROM INDOLE' HA1 CE1 CHARMM 360.500 1.1000 ? ? 'PROPENE YIN/ 12/95' HA2 CE2 CHARMM 365.000 1.1000 ? ? 'ETHENE YIN/ 12/95' HAL1 CEL1 CHARMM 360.500 1.100 ? ? 'PROPENE YIN 12/95' HAL2 CEL2 CHARMM 365.000 1.100 ? ? 'PROPENE; FROM ETHENE YIN 12/95' HAS CBS CHARMM 335.6034 1.1052 ? ? '?' HAS CTS CHARMM 335.6034 1.1000 ? ? '?' HB CP1 CHARMM 330.000 1.0800 ? ? 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' HB CT1 CHARMM 330.000 1.0800 ? ? 'ALLOW PEP ALANINE DIPEPTIDE AB INITIO CALC S (LK)' HB CT2 CHARMM 330.000 1.0800 ? ? 'ALLOW PEP ALANINE DIPEPTIDE AB INITIO CALC S (LK)' HB CT3 CHARMM 330.000 1.0800 ? ? 'ALLOW PEP ALANINE DIPEPTIDE AB INITIO CALC S (LK)' HC NC2 CHARMM 405.0 1.00 ? ? '?' HC NH1 CHARMM 405.0 0.98 ? ? '?' HC NH3 CHARMM 405.0 1.04 ? ? '?' HN1 NN1 CHARMM 488.0 1.00 ? ? 'A C G JWK 7/24/91' HN2 NN2 CHARMM 474.0 1.01 ? ? 'C U JWK' HN2 NN2G CHARMM 471.0 1.01 ? ? 'G JWK PAR_A12 9/30/91' HN2 NN2U CHARMM 474.0 1.01 ? ? 'U JWK 7/24/91' HN4 ON4 CHARMM 545.0 0.960 ? ? 'MP_1 ' HN5 ON5 CHARMM 545.0 0.960 ? ? 'RIBOSE MEOH' HO OH CHARMM 450.0000 0.9600 ? ? 'PARAM7 (IR STRETCH 3400 CM-1)' HO OS CHARMM 450.0000 0.9600 ? ? '?' HO OSS CHARMM 450.0000 0.9600 ? ? '?' HO OST CHARMM 450.0000 0.9600 ? ? '?' HOL OHL CHARMM 545.0 0.960 ? ? 'ACETIC ACID' HOS OHS CHARMM 546.4212 0.9595 ? ? '?' HP CA CHARMM 340.000 1.0800 ? ? 'ALLOW ARO PHE TYR JES 8/25/89' HP CY CHARMM 350.000 1.0800 ? ? 'ALLOW ARO 12/30/91 FOR JWK' HR1 CPH1 CHARMM 375.000 1.0830 ? ? 'ALLOW ARO HIS 6/27/90' HR1 CPH2 CHARMM 340.000 1.0900 ? ? 'ALLOW ARO HIS 6/28/29' HR2 CPH2 CHARMM 333.000 1.0700 ? ? 'ALLOW ARO HIS 6/27/90' HR3 CPH1 CHARMM 365.000 1.0830 ? ? 'ALLOW ARO 3/24/92 MAINTAIN OLD ALIPHATIC H VDW PARAMS' HT HT CHARMM 0.0 1.5139 ? ? 'FOR TIPS W/ SHAKE' HT HT CHARMM 0.0 1.5139 ? ? 'FROM TIPS3P GEOMETRY (FOR SHAKE W/PARAM)' HT HT CHARMM 0.0 1.514 ? ? 'FROM TIPS3P GEOMETRY (FOR SHAKE W/PARAM)' HT HT CHARMM 0.000 1.5139 ? ? 'ALLOW WAT FROM TIPS3P GEOMETRY (FOR SHAKE/W PARAM)' HT OT CHARMM 450.0 0.957 ? ? 'FROM TIPS3P GEOMETRY' HT OT CHARMM 450.0 0.9572 ? ? 'FROM TIPS3P GEOMETRY' LP OH2 CHARMM 450.0 0.80 ? ? 'DITTO' N C CHARMM 260.000 1.3000 ? ? 'ALLOW PEP POL ARO PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' N CP1 CHARMM 320.000 1.4340 ? ? 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' N CP3 CHARMM 320.000 1.4550 ? ? 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' N2 CA CHARMM 400.0000 1.3330 ? ? '?' NA C CHARMM 337.0000 1.3880 ? ? '?' NA CA CHARMM 400.0000 1.3810 ? ? '?' NB CB CHARMM 400.0000 1.3910 ? ? '?' NB CE CHARMM 400.0000 1.3040 ? ? '?' NC C CHARMM 400.0000 1.3580 ? ? '?' NC CA CHARMM 400.0000 1.3390 ? ? '?' NC CB CHARMM 400.0000 1.3540 ? ? '?' NC CE CHARMM 400.0000 1.3240 ? ? '?' NC2 C CHARMM 463.000 1.3650 ? ? 'ALLOW PEP POL ARO 403.0->463.0 1.305->1.365 GUANIDINIUM' NC2 CT2 CHARMM 261.000 1.4900 ? ? 'ALLOW ALI POL ARG (DS)' NC2 CT3 CHARMM 261.000 1.4900 ? ? 'ALLOW ALI POL METHYLGUANIDINIUM 3/26/92' NC2 HC CHARMM 455.000 1.0000 ? ? 'ALLOW POL 405.0->455.0 GUANIDINIUM (KK)' NH1 C CHARMM 370.000 1.3450 ? ? 'ALLOW PEP POL ARO ALANINE DIPEPTIDE AB INITIO CALC' NH1 CT1 CHARMM 320.000 1.4300 ? ? 'ALLOW ALI PEP POL ARO NMA GAS & LIQUID PHASE IR SPECTRA' NH1 CT2 CHARMM 320.000 1.4300 ? ? 'ALLOW ALI PEP POL ARO NMA GAS & LIQUID PHASE IR SPECTRA' NH1 CT3 CHARMM 320.000 1.4300 ? ? 'ALLOW ALI PEP POL ARO NMA GAS & LIQUID PHASE IR SPECTRA' NH1 H CHARMM 440.000 0.9970 ? ? 'ALLOW PEP POL ARO ALANINE DIPEPTIDE AB INITIO CALC' NH1 HC CHARMM 405.000 0.9800 ? ? 'ALLOW PEP POL ARO (DS)' NH2 CC CHARMM 430.000 1.3600 ? ? 'ALLOW PEP POL ARO 4/10/91 ACETAMIDE' NH2 CT2 CHARMM 240.000 1.4550 ? ? 'FROM NH2 CT3 NEUTRAL GLYCINE ' NH2 CT3 CHARMM 240.000 1.4550 ? ? 'ALLOW POL METHYLAMINE GEOM/FREQ 6/2/92' NH2 H CHARMM 480.000 1.0000 ? ? 'ALLOW POL 8/13/90 ACETAMIDE GEOMETRY AND VIBRATIONS' NH2 HC CHARMM 460.000 1.0000 ? ? 'ALLOW POL METHYLAMINE GEOM/FREQ 6/2/92' NH2E CH CHARMM 422.0000 1.49 ? ? 'FROM PARAM3' NH3 CT1 CHARMM 200.000 1.4800 ? ? 'ALLOW ALI POL NEW STRETCH AND BEND; METHYLAMMONIUM' NH3 CT2 CHARMM 200.000 1.4800 ? ? 'ALLOW ALI POL NEW STRETCH AND BEND; METHYLAMMONIUM' NH3 CT3 CHARMM 200.000 1.4800 ? ? 'ALLOW ALI POL NEW STRETCH AND BEND; METHYLAMMONIUM' NH3 HC CHARMM 403.000 1.0400 ? ? 'ALLOW POL NEW STRETCH AND BEND; METHYLAMMONIUM' NH3L CTL2 CHARMM 261.0 1.51 ? ? 'ETHANOLAMINE' NH3L HCL CHARMM 410.0 1.04 ? ? 'ETHANOLAMINE' NN5 CN6B CHARMM 240. 1.47 ? ? 'SUGAR MODEL ' NN5 HN1 CHARMM 460. 1.01 ? ? 'SUGAR MODEL ' NP CP1 CHARMM 320.000 1.4850 ? ? 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' NP CP3 CHARMM 320.000 1.5020 ? ? 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' NP HC CHARMM 460.000 1.0060 ? ? 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' NPH CPA CHARMM 377.200 1.3757 ? ? 'ALLOW HEM HEME (6-LIGANDED): PORPHYRIN MACROCYCLE ' NPH FE CHARMM 270.200 1.9580 ? ? 'ALLOW HEM HEME (6-LIGANDED): PORPHYRIN MACROCYCLE ' NR1 CPH1 CHARMM 400.000 1.3800 ? ? 'ALLOW ARO HIS 7/20/89' NR1 CPH2 CHARMM 400.000 1.3600 ? ? 'ALLOW ARO HIS 7/20/89' NR1 H CHARMM 466.000 1.0000 ? ? 'ALLOW ARO HIS 7/20/89' NR2 CPH1 CHARMM 400.000 1.3800 ? ? 'ALLOW ARO HIS 7/20/89' NR2 CPH2 CHARMM 400.000 1.3200 ? ? 'ALLOW ARO HIS 7/20/89' NR2 FE CHARMM 65.000 2.2000 ? ? 'ALLOW HEM HEME (6-LIGANDED): HIS LIGAND ' NR3 CPH1 CHARMM 380.000 1.3700 ? ? 'ALLOW ARO HIS 6/28/90' NR3 CPH2 CHARMM 380.000 1.3200 ? ? 'ALLOW ARO HIS 6/27/90' NR3 H CHARMM 453.000 1.0000 ? ? 'ALLOW ARO HIS 6/27/90' NS C CHARMM 337.0000 1.3830 ? ? '?' NS CB CHARMM 337.0000 1.3740 ? ? '?' NS CE CHARMM 300.0000 1.3710 ? ? '?' NS CF CHARMM 337.0000 1.3650 ? ? '?' NS CH CHARMM 300.0000 1.4750 ? ? '?' NTL CTL2 CHARMM 215.00 1.51 ? ? 'TETRAMETHYLAMMONIUM' NTL CTL3 CHARMM 215.00 1.51 ? ? 'TETRAMETHYLAMMONIUM' NY CA CHARMM 270.000 1.3700 ? ? 'ALLOW ARO 12/30/91 FOR JWK' NY CPT CHARMM 270.000 1.3750 ? ? 'ALLOW ARO 12/30/91 FOR JWK' NY H CHARMM 465.000 0.9760 ? ? 'ALLOW ARO INDOLE JWK 08/28/89' O C CHARMM 612.0000 1.2290 ? ? 'URA' O C CHARMM 620.000 1.2300 ? ? 'ALLOW PEP POL ARO PEPTIDE GEOMETRY CONDENSED PHASE (LK)' O CC CHARMM 650.000 1.2300 ? ? 'ALLOW PEP POL ARO 4/10/91 ACETAMIDE' O2L PL CHARMM 580.0 1.48 ? ? 'PHOSPHATE' OB CC CHARMM 750.000 1.2200 ? ? 'ALLOW PEP POL ARO ACETIC ACID VIBRATIONS AND GEOM.' OB CD CHARMM 750.000 1.2200 ? ? 'ALLOW PEP POL ARO ACETIC ACID PURE SOLVENT' OBL CL CHARMM 750.0 1.220 ? ? 'METHYL ACETATE' OC CA CHARMM 525.000 1.2600 ? ? 'ALLOW PEP POL ARO ION 8/27/91 PHENOXIDE' OC CC CHARMM 525.000 1.2600 ? ? 'ALLOW PEP POL ARO ION 7/23/91 ACETIC ACID' OC CT2 CHARMM 450.000 1.3300 ? ? 'ALLOW ALC ETHOXIDE 6-31+G* GEOM/FREQ 6/1/92' OC CT3 CHARMM 450.000 1.3300 ? ? 'ALLOW ALC METHOXIDE 6-31+G* GEOM/FREQ 6/1/92' OC S CHARMM 400.0 1.43 ? ? '?' OH C2 CHARMM 292.0000 1.4300 ? ? '?' OH CH CHARMM 292.0000 1.4300 ? ? '?' OH1 CA CHARMM 334.300 1.4110 ? ? 'ALLOW ARO ALC MEOH EMB 10/10/89' OH1 CD CHARMM 230.000 1.4000 ? ? 'ALLOW PEP POL ARO ALC 5/02/91 ACETIC ACID PURE SOLVENT' OH1 CT1 CHARMM 428.000 1.4200 ? ? 'ALLOW ALI ALC ARO METHANOL VIB FIT EMB 11/21/89' OH1 CT2 CHARMM 428.000 1.4200 ? ? 'ALLOW ALI ALC ARO METHANOL VIB FIT EMB 11/21/89' OH1 CT3 CHARMM 428.000 1.4200 ? ? 'ALLOW ALI ALC ARO METHANOL VIB FIT EMB 11/21/89' OH1 H CHARMM 545.000 0.9600 ? ? 'ALLOW ALC ARO EMB 11/21/89 METHANOL VIB FIT' OH2 LP CHARMM 450.0000 0.8000 ? ? 'ST2' OHL CL CHARMM 230.0 1.40 ? ? 'METHYL ACETATE' OHL CTL1 CHARMM 428.0 1.420 ? ? 'GLYCEROL' OHL CTL2 CHARMM 428.0 1.420 ? ? 'GLYCEROL' OHL CTL3 CHARMM 428.0 1.420 ? ? 'GLYCEROL' OHL PL CHARMM 237.0 1.59 ? ? 'PHOSPHATE' OM CM CHARMM 1115.000 1.1280 ? ? 'ALLOW HEM HEME (6-LIGANDED): CO LIGAND ' OM FE CHARMM 250.000 1.8000 ? ? 'ALLOW HEM HEME (6-LIGANDED): O2 LIGAND ' OM OM CHARMM 600.0 1.23 ? ? 'STRETCHING CONSTANT JUST A GUESS.' OM OM CHARMM 600.000 1.2300 ? ? 'ALLOW HEM HEME (6-LIGANDED): O2 LIGAND ' ON2 P CHARMM 270.0 1.60 ? ? 'DMP ' ON2 P2 CHARMM 300.0 1.68 ? ? 'NAD/PPI JJP1/ 7/95' ON2B P CHARMM 270.0 1.61 ? ? 'PHENOL PHOSPHATE 6/94 ' ON3 P CHARMM 580.0 1.48 ? ? 'DMP ' ON3 P2 CHARMM 480.0 1.53 ? ? 'NAD/PPI JJP1/ 7/95' ON4 P CHARMM 237.0 1.58 ? ? 'MP_1 ' OS C2 CHARMM 292.0000 1.4300 ? ? 'DEP' OS CD CHARMM 150.000 1.3340 ? ? 'ALLOW POL PEP 5/02/91 ACETIC ACID PURE SOLVENT' OS CH CHARMM 292.0000 1.4300 ? ? 'INFER.' OS CT3 CHARMM 340.000 1.4300 ? ? 'ALLOW POL PEP 4/05/91 FOR PRES CT1 FROM METHYLACETATE' OSL CL CHARMM 150.0 1.334 ? ? 'METHYL ACETATE' OSL PL CHARMM 270.0 1.60 ? ? 'PHOSPHATE' OSS C2 CHARMM 292.0000 1.4300 ? ? 'DEP' OSS CH CHARMM 292.0000 1.4300 ? ? 'INFER.' OST C2 CHARMM 292.0000 1.4300 ? ? 'DEP' OST CH CHARMM 292.0000 1.4300 ? ? 'INFER.' OT HT CHARMM 450.000 0.9572 ? ? 'ALLOW WAT FROM TIPS3P GEOM' OT HT CHARMM 450.0000 0.9572 ? ? '?' P O2 CHARMM 528.0000 1.4800 ? ? 'DEP' P OH CHARMM 237.0000 1.6100 ? ? 'INFER.' P OS CHARMM 237.0000 1.6100 ? ? 'DEP' S CT2 CHARMM 198.000 1.8180 ? ? 'ALLOW ALI SUL ION FITTED TO C-S S 9/26/92 (FL)' S CT3 CHARMM 240.000 1.8160 ? ? 'ALLOW ALI SUL ION FITTED TO C-S S 9/26/92 (FL)' S HS CHARMM 275.000 1.3250 ? ? 'ALLOW SUL ION METHANETHIOL PURE SOLVENT 6/22/92' S S CHARMM 500.0 2.02 ? ? '?' SL O2L CHARMM 540.0 1.448 ? ? 'METHYLSULFATE' SL OSL CHARMM 250.0 1.575 ? ? 'METHYLSULFATE' SM CT2 CHARMM 214.000 1.8160 ? ? 'ALLOW SUL ION IMPROVED CSSC DIHEDRAL IN DMDS 5/15/92 (FL)' SM CT3 CHARMM 214.000 1.8160 ? ? 'ALLOW SUL ION IMPROVED CSSC DIHEDRAL IN DMDS 5/15/92 (FL)' SM SM CHARMM 173.000 2.0290 ? ? 'ALLOW SUL ION IMPROVED CSSC DIHEDRAL IN DMDS 5/15/92 (FL)' SS CS CHARMM 205.000 1.8360 ? ? 'ALLOW SUL METHYLTHIOLATE 6-31+G* GEOM/FREQ 6/1/92' loop_ _ref_lib_angle.atom_type_1 _ref_lib_angle.atom_type_2 _ref_lib_angle.atom_type_3 _ref_lib_angle.reference_id _ref_lib_angle.const _ref_lib_angle.value _ref_lib_angle.value_esd _ref_lib_angle.energy _ref_lib_angle.details C5T CC3E H CNS ? 109.500 ? 1000.000 ? C1D O4D C4D CNS ? 109.700 1.300 650.874 ? C1R C2R O2R CNS ? 110.600 2.900 357.719 ? C1R O4R C4R CNS ? 109.600 0.900 1357.996 ? C2A N3A C4A CNS ? 110.600 0.500 1457.566 ? C2C N1C C1D CNS ? 118.800 1.100 909.071 ? C2C N1C C1R CNS ? 118.800 ? 909.071 ? C2C NC C4C CNS ? 119.900 0.500 1457.566 ? C2D C3D O3R CNS ? 110.600 2.700 412.677 ? C2D C3D OH CNS ? 111.000 ? 139.500 ? C2G N2G H2 CNS ? 120.000 ? 105.000 ? C2G N3G C4G CNS ? 111.900 0.500 1457.566 ? C2G NNA HN CNS ? 119.300 ? 105.000 ? C2P N3P C4P CNS ? 110.600 0.500 1457.566 ? C2R C3R O3R CNS ? 111.000 2.800 383.726 ? C2R C3R OH CNS ? 111.000 ? 139.500 ? C2T N1T C1D CNS ? 118.200 1.600 429.678 ? C2T N1T C1R CNS ? 118.200 1.600 429.678 ? C2T N3T C4T CNS ? 127.200 0.600 1012.199 ? C2T N3T HN CNS ? 116.500 ? 105.000 ? C2U N1U C1D CNS ? 117.700 1.200 763.872 ? C2U N1U C1R CNS ? 117.700 1.200 763.872 ? C2U N3U C4U CNS ? 127.000 0.600 1012.199 ? C2U N3U HN CNS ? 116.500 ? 105.000 ? C3D C2D C1D CNS ? 102.700 ? 650.874 ? C3D OH HO CNS ? 107.300 ? 139.500 ? C3R C2R C1R CNS ? 101.500 0.900 1357.996 ? C3R C2R O2R CNS ? 113.300 2.900 357.719 ? C3R OH HO CNS ? 107.300 ? 139.500 ? C4A C5A C6A CNS ? 117.000 0.500 1457.566 ? C4A C5A N7A CNS ? 110.700 0.500 1457.566 ? C4A N9A C1D CNS ? 126.300 1.800 339.499 ? C4A N9A C1R CNS ? 126.300 ? 339.499 ? C4C C5C C6C CNS ? 117.400 0.500 1457.566 ? C4C C5C H CNS ? 121.540 ? 1000.000 ? C4C N4C H2 CNS ? 120.000 ? 105.000 ? C4D C3D C2D CNS ? 103.200 1.000 1099.976 ? C4D C3D O3R CNS ? 110.300 2.200 621.574 ? C4D C3D OH CNS ? 111.000 ? 139.500 ? C4D C5D H CNS ? 109.170 ? 1000.000 ? C4G C5G C6G CNS ? 118.800 ? 1012.199 ? C4G C5G N7G CNS ? 110.800 0.400 2277.447 ? C4G N9G C1D CNS ? 126.500 ? 650.874 ? C4G N9G C1R CNS ? 126.500 ? 650.874 ? C4P C5P C6P CNS ? 117.000 0.500 1457.566 ? C4P C5P N7P CNS ? 110.700 ? 1457.566 ? C4P N9P C1D CNS ? 126.300 1.800 339.499 ? C4P N9P C1R CNS ? 126.300 ? 339.499 ? C4R C3R C2R CNS ? 102.700 1.000 1099.976 ? C4R C3R O3R CNS ? 110.500 ? 445.032 ? C4R C3R OH CNS ? 111.000 ? 139.500 ? C4R C5R H CNS ? 109.110 ? 1000.000 ? C4T C5T C6T CNS ? 118.000 0.600 1012.199 ? C4T C5T CC3E CNS ? 119.000 0.600 1012.199 ? C4U C5U C6U CNS ? 119.700 0.600 1012.199 ? C4U C5U H CNS ? 119.560 ? 1000.000 ? C4U N3U HN CNS ? 116.500 ? 105.000 ? C4U ON HO CNS ? 120.000 ? 105.000 ? C5A C6A N6A CNS ? 123.700 0.800 569.362 ? C5A C6A NC CNS ? 117.700 0.500 1457.566 ? C5A N7A C8A CNS ? 103.900 0.500 1457.566 ? C5C C4C N4C CNS ? 120.200 0.700 743.656 ? C5C C6C H CNS ? 119.360 ? 1000.000 ? C5C C6C N1C CNS ? 121.000 0.500 1457.566 ? C5D C4D C3D CNS ? 114.700 1.500 488.878 ? C5D C4D H CNS ? 107.780 ? 1000.000 ? C5D C4D O4D CNS ? 109.400 1.600 429.678 ? C5G C6G NNA CNS ? 111.500 0.500 1457.566 ? C5G C6G O6G CNS ? 128.600 0.600 1012.199 ? C5G N7G C8G CNS ? 104.300 0.500 1457.566 ? C5P C6P H CNS ? 115.540 0.800 1000.000 ? C5P C6P NC CNS ? 117.700 0.500 1457.566 ? C5P N7P C8P CNS ? 103.900 0.500 1457.566 ? C5R C4R C3R CNS ? 115.500 1.500 488.878 ? C5R C4R H CNS ? 107.930 ? 1000.000 ? C5R C4R O4R CNS ? 109.200 1.400 561.212 ? C5T C4T ON CNS ? 124.900 0.700 743.656 ? C5T C6T H CNS ? 119.520 ? 1000.000 ? C5T C6T N1T CNS ? 123.700 0.600 1012.199 ? C5U C4U ON CNS ? 125.900 0.600 1012.199 ? C5U C6U H CNS ? 119.380 ? 1000.000 ? C5U C6U N1U CNS ? 122.700 0.500 1457.566 ? C6A C5A N7A CNS ? 132.300 0.700 743.656 ? C6A N6A H2 CNS ? 120.000 ? 105.000 ? C6A NC C2A CNS ? 118.600 0.600 1012.199 ? C6C C5C H CNS ? 121.540 ? 1000.000 ? C6C N1C C1D CNS ? 120.800 1.200 763.873 ? C6C N1C C1R CNS ? 120.800 1.200 763.873 ? C6C N1C C2C CNS ? 120.300 0.400 2277.447 ? C6G C5G N7G CNS ? 130.400 0.600 1012.199 ? C6G NNA C2G CNS ? 125.100 0.600 1012.199 ? C6G NNA HN CNS ? 119.300 ? 105.000 ? C6P C5P N7P CNS ? 132.300 0.700 743.656 ? C6P NC C2P CNS ? 118.600 0.600 1012.199 ? C6T C5T CC3E CNS ? 122.900 0.600 1012.199 ? C6T N1T C1D CNS ? 120.400 1.500 488.878 ? C6T N1T C1R CNS ? 120.400 1.500 488.878 ? C6T N1T C2T CNS ? 121.300 0.500 1457.566 ? C6U C5U H CNS ? 119.560 ? 1000.000 ? C6U N1U C1D CNS ? 121.200 1.400 561.212 ? C6U N1U C1R CNS ? 121.200 1.400 561.212 ? C6U N1U C2U CNS ? 121.000 0.600 1012.199 ? C8A N9A C1D CNS ? 127.700 1.800 339.499 ? C8A N9A C1R CNS ? 127.700 1.800 339.499 ? C8A N9A C4A CNS ? 105.800 0.400 2277.447 ? C8G N9G C1D CNS ? 127.000 1.300 650.874 ? C8G N9G C1R CNS ? 127.000 1.300 650.874 ? C8G N9G C4G CNS ? 106.400 0.400 2277.447 ? C8P N9P C1D CNS ? 127.700 1.800 339.499 ? C8P N9P C1R CNS ? 127.700 1.800 339.499 ? C8P N9P C4P CNS ? 105.800 0.400 2277.447 ? H C1D C2D CNS ? 110.940 ? 1000.000 ? H C1D N1C CNS ? 108.250 ? 1000.000 ? H C1D N1T CNS ? 108.250 ? 1000.000 ? H C1D N1U CNS ? 108.250 ? 1000.000 ? H C1D N9A CNS ? 108.250 ? 1000.000 ? H C1D N9G CNS ? 108.250 ? 1000.000 ? H C1D N9P CNS ? 108.250 ? 1000.000 ? H C1D O4D CNS ? 107.950 ? 1000.000 ? H C1R C2R CNS ? 111.950 ? 1000.000 ? H C1R N1C CNS ? 107.700 ? 1000.000 ? H C1R N1U CNS ? 107.700 ? 1000.000 ? H C1R N9A CNS ? 107.700 ? 1000.000 ? H C1R N9G CNS ? 107.700 ? 1000.000 ? H C1R N9P CNS ? 107.700 ? 1000.000 ? H C1R O4R CNS ? 106.860 ? 1000.000 ? H C2D C1D CNS ? 112.290 ? 1000.000 ? H C2D C3D CNS ? 111.360 ? 1000.000 ? H C2D H CNS ? 107.520 ? 1000.000 ? H C2R C1R CNS ? 112.380 ? 1000.000 ? H C2R C3R CNS ? 111.410 ? 1000.000 ? H C2R O2R CNS ? 113.070 ? 1000.000 ? H C3D C2D CNS ? 111.980 ? 1000.000 ? H C3D C4D CNS ? 111.160 ? 1000.000 ? H C3D O3R CNS ? 109.340 ? 1000.000 ? H C3D OH CNS ? 109.340 ? 1000.000 ? H C3R C2R CNS ? 112.270 ? 1000.000 ? H C3R C4R CNS ? 111.350 ? 1000.000 ? H C3R O3R CNS ? 105.870 ? 1000.000 ? H C3R OH CNS ? 105.870 ? 1000.000 ? H C4D C3D CNS ? 106.910 ? 1000.000 ? H C4D O4D CNS ? 112.980 ? 1000.000 ? H C4R C3R CNS ? 107.130 ? 1000.000 ? H C4R O4R CNS ? 113.740 ? 1000.000 ? H C5D H CNS ? 109.170 ? 1000.000 ? H C5R H CNS ? 109.110 ? 1000.000 ? H CC3E H CNS ? 109.440 ? 1000.000 ? H2 N2G H2 CNS ? 120.000 ? 105.000 ? H2 N4C H2 CNS ? 120.000 ? 105.000 ? H2 N6A H2 CNS ? 120.000 ? 105.000 ? HO O2R C2R CNS ? 107.300 ? 139.500 ? HO O3R P CNS ? 107.300 ? 139.500 ? HO O5R C5D CNS ? 107.300 ? 139.500 ? HO O5R C5R CNS ? 107.300 ? 139.500 ? HO OH P CNS ? 107.300 ? 139.500 ? HO OH C5D CNS ? 107.300 ? 139.500 ? HO OH C5R CNS ? 107.300 ? 139.500 ? N1C C1D C2D CNS ? 114.200 1.500 488.878 ? N1C C1R C2R CNS ? 113.400 1.600 429.678 ? N1C C2C NC CNS ? 119.200 ? 743.656 ? N1C C2C ON CNS ? 118.900 0.600 1012.199 ? N1C C6C H CNS ? 119.630 ? 1000.000 ? N1T C1D C2D CNS ? 114.200 1.500 488.878 ? N1T C1R C2R CNS ? 113.400 1.600 429.678 ? N1T C2T N3T CNS ? 114.600 ? 1012.199 ? N1T C2T ON CNS ? 123.100 ? 569.362 ? N1T C6T H CNS ? 119.520 ? 1000.000 ? N1U C1D C2D CNS ? 114.200 ? 488.878 ? N1U C1R C2R CNS ? 113.400 ? 429.678 ? N1U C2U N3U CNS ? 114.900 0.600 1012.199 ? N1U C2U ON CNS ? 122.800 ? 743.656 ? N1U C6U H CNS ? 119.380 ? 1000.000 ? N3A C2A H CNS ? 115.540 ? 1000.000 ? N3A C4A C5A CNS ? 126.800 0.700 743.656 ? N3A C4A N9A CNS ? 127.400 ? 569.362 ? N3G C2G N2G CNS ? 119.900 ? 743.656 ? N3G C4G C5G CNS ? 128.600 0.500 1457.566 ? N3G C4G N9G CNS ? 126.000 ? 1012.199 ? N3P C2P H CNS ? 115.540 ? 1000.000 ? N3P C4P C5P CNS ? 126.800 ? 743.656 ? N3P C4P N9P CNS ? 127.400 ? 569.362 ? N3T C2T ON CNS ? 122.300 ? 1012.199 ? N3T C4T C5T CNS ? 115.200 ? 1012.199 ? N3T C4T ON CNS ? 119.900 ? 1012.199 ? N3U C2U ON CNS ? 122.200 ? 743.656 ? N3U C4U C5U CNS ? 114.600 ? 1012.199 ? N3U C4U ON CNS ? 119.400 ? 743.656 ? N7A C8A H CNS ? 123.160 ? 1000.000 ? N7A C8A N9A CNS ? 113.800 ? 1457.566 ? N7G C8G H CNS ? 122.910 ? 1000.000 ? N7G C8G N9G CNS ? 113.100 ? 1457.566 ? N7P C8P H CNS ? 123.160 ? 1000.000 ? N7P C8P N9P CNS ? 113.800 ? 1457.566 ? N9A C1D C2D CNS ? 114.200 ? 488.878 ? N9A C1R C2R CNS ? 113.400 1.600 429.678 ? N9A C4A C5A CNS ? 105.800 0.400 2277.447 ? N9A C8A H CNS ? 123.160 ? 1000.000 ? N9G C1D C2D CNS ? 114.200 1.500 488.878 ? N9G C1R C2R CNS ? 113.400 1.600 429.678 ? N9G C4G C5G CNS ? 105.400 0.400 2277.447 ? N9G C8G H CNS ? 122.910 ? 1000.000 ? N9P C1D C2D CNS ? 114.200 1.500 488.878 ? N9P C1R C2R CNS ? 113.400 1.600 429.678 ? N9P C4P C5P CNS ? 105.800 0.400 2277.447 ? N9P C8P H CNS ? 123.160 ? 1000.000 ? NC C2A H CNS ? 115.540 ? 1000.000 ? NC C2A N3A CNS ? 129.300 0.500 1457.566 ? NC C2C ON CNS ? 121.900 ? 743.656 ? NC C2P H CNS ? 115.540 ? 1000.000 ? NC C2P N3P CNS ? 129.300 ? 1457.566 ? NC C4C C5C CNS ? 121.900 ? 2277.447 ? NC C4C N4C CNS ? 118.000 ? 743.656 ? NC C6A N6A CNS ? 118.600 ? 1012.199 ? NC C6P H CNS ? 115.540 ? 1000.000 ? NNA C2G N2G CNS ? 116.200 ? 449.866 ? NNA C2G N3G CNS ? 123.900 ? 1012.199 ? NNA C6G O6G CNS ? 119.900 ? 1012.199 ? O1P P O2P CNS ? 119.600 ? 1337.074 ? O1P P O3R CNS ? 107.400 ? 293.791 ? O2P P O3R CNS ? 108.300 ? 293.791 ? O3R P O5R CNS ? 104.000 ? 833.356 ? O4D C1D C2D CNS ? 106.100 ? 909.071 ? O4D C1D N1C CNS ? 107.800 ? 1357.996 ? O4D C1D N1T CNS ? 107.800 ? 1357.996 ? O4D C1D N1U CNS ? 107.800 ? 1357.996 ? O4D C1D N9A CNS ? 107.800 ? 1357.996 ? O4D C1D N9G CNS ? 107.800 ? 1357.996 ? O4D C1D N9P CNS ? 107.800 ? 1357.996 ? O4D C4D C3D CNS ? 105.600 ? 1099.976 ? O4R C1R C2R CNS ? 106.400 ? 561.212 ? O4R C1R N1C CNS ? 108.200 ? 1099.976 ? O4R C1R N1T CNS ? 108.200 ? 1099.976 ? O4R C1R N1U CNS ? 108.200 ? 1099.976 ? O4R C1R N9A CNS ? 108.200 ? 1099.976 ? O4R C1R N9G CNS ? 108.200 1.000 1099.976 ? O4R C1R N9P CNS ? 108.200 1.000 1099.976 ? O4R C4R C3R CNS ? 105.500 1.400 561.212 ? O5R C5D C4D CNS ? 110.200 1.400 1534.906 ? O5R C5D H CNS ? 109.700 ? 1000.000 ? O5R C5R C4R CNS ? 110.200 1.400 1534.906 ? O5R C5R H CNS ? 109.830 ? 1000.000 ? O5R P O1P CNS ? 108.100 2.900 357.719 ? O5R P O2P CNS ? 108.300 2.700 412.677 ? OH C5D C4D CNS ? 112.000 ? 210.000 ? OH C5D H CNS ? 109.700 ? 1000.000 ? OH C5R C4R CNS ? 112.000 ? 210.000 ? OH C5R H CNS ? 109.830 ? 1000.000 ? OH P O1P CNS ? 108.230 ? 296.700 ? OH P O2P CNS ? 108.230 ? 296.700 ? OH P O3R CNS ? 102.600 ? 144.300 ? OH P O5R CNS ? 102.600 ? 144.300 ? P O3R C3D CNS ? 119.700 1.200 2089.178 ? P O3R C3R CNS ? 119.700 1.200 2089.178 ? P O5R C5D CNS ? 120.900 1.600 1175.163 ? P O5R C5R CNS ? 120.900 1.600 1175.163 ? C CH1E CH1E CNS ? 109.075 0.031 500.000 ? C CH1E CH2E CNS ? 110.109 0.031 500.000 ? C CH1E CH3E CNS ? 110.484 0.031 500.000 ? C CH1E HA CNS ? 108.991 0.031 500.000 ? C CH1E N CNS ? 111.908 0.031 500.000 ? C CH1E NH1 CNS ? 111.140 0.031 500.000 ? C CH1E NH3 CNS ? 111.170 0.031 500.000 ? C CH2E CH1E CNS ? 112.595 0.031 500.000 ? C CH2E CH2E CNS ? 112.594 0.031 500.000 ? C CH2E HA CNS ? 108.588 0.031 500.000 ? C CH2G HA CNS ? 108.853 0.031 500.000 ? C CH2G NH1 CNS ? 112.500 0.031 500.000 ? C CH2G NH3 CNS ? 112.499 0.031 500.000 ? C N CH1E CNS ? 122.763 0.031 500.000 ? C N CH2P CNS ? 125.113 0.031 500.000 ? C NC2 HC CNS ? 119.999 0.031 500.000 ? C NH1 CH1E CNS ? 121.654 0.031 500.000 ? C NH1 CH2E CNS ? 124.123 0.031 500.000 ? C NH1 CH2G CNS ? 120.586 0.031 500.000 ? C NH1 H CNS ? 119.249 0.031 500.000 ? C NH2 H CNS ? 118.185 0.031 500.000 ? C5 CH2E CH1E CNS ? 113.793 0.031 500.000 ? C5 CH2E HA CNS ? 108.120 0.031 500.000 ? C5 CR1E HA CNS ? 126.262 0.031 500.000 ? C5 CR1E NH1 CNS ? 106.502 0.031 500.000 ? C5 CR1E NR CNS ? 109.427 0.031 500.000 ? C5 CR1H HA CNS ? 126.403 0.031 500.000 ? C5 CR1H NH1 CNS ? 107.161 0.031 500.000 ? C5 NH1 CRH CNS ? 108.096 0.031 500.000 ? C5 NH1 CRHH CNS ? 109.435 0.031 500.000 ? C5 NH1 H CNS ? 126.050 0.031 500.000 ? C5 NR CRH CNS ? 105.716 0.031 500.000 ? C5W CH2E CH1E CNS ? 113.579 0.031 500.000 ? C5W CH2E HA CNS ? 108.183 0.031 500.000 ? C5W CR1E HA CNS ? 124.504 0.031 500.000 ? C5W CR1E NH1 CNS ? 110.096 0.031 500.000 ? C5W CW CR1E CNS ? 133.932 0.031 500.000 ? C5W CW CW CNS ? 107.233 0.031 500.000 ? CF CH2E CH1E CNS ? 113.794 0.031 500.000 ? CF CH2E HA CNS ? 108.127 0.031 500.000 ? CF CR1E CR1E CNS ? 120.785 0.031 500.000 ? CF CR1E HA CNS ? 119.454 0.031 500.000 ? CH1E C N CNS ? 116.994 0.031 500.000 ? CH1E C NH1 CNS ? 116.200 0.031 500.000 ? CH1E C O CNS ? 120.826 0.031 500.000 ? CH1E C OC CNS ? 118.061 0.031 500.000 ? CH1E CH1E CH2E CNS ? 110.382 0.031 500.000 ? CH1E CH1E CH3E CNS ? 110.488 0.031 500.000 ? CH1E CH1E HA CNS ? 108.278 0.031 500.000 ? CH1E CH1E NH1 CNS ? 111.488 0.031 500.000 ? CH1E CH2E CH1E CNS ? 116.039 0.031 500.000 ? CH1E CH2E CH2E CNS ? 114.059 0.031 500.000 ? CH1E CH2E CH2P CNS ? 104.395 0.031 500.000 ? CH1E CH2E CH3E CNS ? 113.740 0.031 500.000 ? CH1E CH2E CY CNS ? 113.875 0.031 500.000 ? CH1E CH2E HA CNS ? 109.283 0.031 500.000 ? CH1E CH2E OH1 CNS ? 111.059 0.031 500.000 ? CH1E CH2E S CNS ? 114.355 0.031 500.000 ? CH1E CH2E SH1E CNS ? 114.356 0.031 500.000 ? CH1E CH3E HA CNS ? 109.473 0.031 500.000 ? CH1E N CH2P CNS ? 112.123 0.031 500.000 ? CH1E NH1 H CNS ? 119.237 0.031 500.000 ? CH1E NH3 CH2P CNS ? 110.674 0.031 500.000 ? CH1E NH3 HC CNS ? 104.971 0.031 500.000 ? CH2E C NH2 CNS ? 116.462 0.031 500.000 ? CH2E C O CNS ? 120.911 0.031 500.000 ? CH2E C OC CNS ? 118.497 0.031 500.000 ? CH2E C5 CR1E CNS ? 129.633 0.031 500.000 ? CH2E C5 CR1H CNS ? 131.204 0.031 500.000 ? CH2E C5 NH1 CNS ? 123.424 0.031 500.000 ? CH2E C5 NR CNS ? 121.577 0.031 500.000 ? CH2E C5W CR1E CNS ? 126.919 0.031 500.000 ? CH2E C5W CW CNS ? 126.817 0.031 500.000 ? CH2E CF CR1E CNS ? 120.653 0.031 500.000 ? CH2E CH1E CH3E CNS ? 110.638 0.031 500.000 ? CH2E CH1E HA CNS ? 109.249 0.031 500.000 ? CH2E CH1E N CNS ? 103.055 0.031 500.000 ? CH2E CH1E NH1 CNS ? 110.476 0.031 500.000 ? CH2E CH1E NH3 CNS ? 108.492 0.031 500.000 ? CH2E CH2E CH2E CNS ? 111.312 0.031 500.000 ? CH2E CH2E HA CNS ? 108.724 0.031 500.000 ? CH2E CH2E NH1 CNS ? 111.998 0.031 500.000 ? CH2E CH2E NH3 CNS ? 111.894 0.031 500.000 ? CH2E CH2E SM CNS ? 112.682 0.031 500.000 ? CH2E CH2P CH2P CNS ? 106.100 0.031 500.000 ? CH2E CH2P HA CNS ? 109.955 0.031 500.000 ? CH2E CH3E HA CNS ? 109.469 0.031 500.000 ? CH2E CY CR1E CNS ? 120.930 0.031 500.000 ? CH2E NH1 H CNS ? 118.099 0.031 500.000 ? CH2E NH3 HC CNS ? 109.469 0.031 500.000 ? CH2E OH1 H CNS ? 109.497 0.031 500.000 ? CH2E S S CNS ? 103.800 0.031 500.000 ? CH2E SH1E H CNS ? 107.977 0.031 500.000 ? CH2E SM CH3E CNS ? 100.899 0.031 500.000 ? CH2G C N CNS ? 117.792 0.031 500.000 ? CH2G C NH1 CNS ? 116.323 0.031 500.000 ? CH2G C O CNS ? 120.620 0.031 500.000 ? CH2G C OC CNS ? 118.497 0.031 500.000 ? CH2G NH1 H CNS ? 119.730 0.031 500.000 ? CH2G NH3 HC CNS ? 109.469 0.031 500.000 ? CH2P CH2E HA CNS ? 111.113 0.031 500.000 ? CH2P CH2P HA CNS ? 110.382 0.031 500.000 ? CH2P CH2P N CNS ? 103.270 0.031 500.000 ? CH2P CH2P NH3 CNS ? 103.688 0.031 500.000 ? CH2P NH3 HC CNS ? 123.815 0.031 500.000 ? CH3E CH1E CH3E CNS ? 110.771 0.031 500.000 ? CH3E CH1E HA CNS ? 108.128 0.031 500.000 ? CH3E CH1E NH1 CNS ? 110.384 0.031 500.000 ? CH3E CH1E NH3 CNS ? 110.475 0.031 500.000 ? CH3E CH2E HA CNS ? 108.041 0.031 500.000 ? CH3E CH2E OH1 CNS ? 108.096 0.031 500.000 ? CR1E C5 NH1 CNS ? 105.676 0.031 500.000 ? CR1E C5 NR CNS ? 109.340 0.031 500.000 ? CR1E C5W CW CNS ? 106.264 0.031 500.000 ? CR1E CF CR1E CNS ? 118.695 0.031 500.000 ? CR1E CR1E CR1E CNS ? 119.912 0.031 500.000 ? CR1E CR1E CR1W CNS ? 121.151 0.031 500.000 ? CR1E CR1E CW CNS ? 118.673 0.031 500.000 ? CR1E CR1E CY CNS ? 121.135 0.031 500.000 ? CR1E CR1E CY2 CNS ? 119.622 0.031 500.000 ? CR1E CR1E HA CNS ? 119.943 0.031 500.000 ? CR1E CR1W CR1W CNS ? 121.483 0.031 500.000 ? CR1E CR1W HA CNS ? 118.760 0.031 500.000 ? CR1E CW CW CNS ? 118.835 0.031 500.000 ? CR1E CY CR1E CNS ? 118.139 0.031 500.000 ? CR1E CY2 CR1E CNS ? 120.346 0.031 500.000 ? CR1E CY2 OH1 CNS ? 119.827 0.031 500.000 ? CR1E NH1 CRH CNS ? 106.863 0.031 500.000 ? CR1E NH1 CW CNS ? 108.998 0.031 500.000 ? CR1E NH1 H CNS ? 125.824 0.031 500.000 ? CR1E NR CRH CNS ? 105.768 0.031 500.000 ? CR1H C5 NH1 CNS ? 106.090 0.031 500.000 ? CR1H NH1 CRHH CNS ? 108.990 0.031 500.000 ? CR1H NH1 H CNS ? 125.505 0.031 500.000 ? CR1W CR1E HA CNS ? 119.171 0.031 500.000 ? CR1W CR1W CW CNS ? 117.452 0.031 500.000 ? CR1W CR1W HA CNS ? 120.262 0.031 500.000 ? CR1W CW CW CNS ? 122.406 0.031 500.000 ? CR1W CW NH1 CNS ? 130.186 0.031 500.000 ? CRH NH1 H CNS ? 126.032 0.031 500.000 ? CRHH NH1 H CNS ? 125.190 0.031 500.000 ? CW CR1E HA CNS ? 121.032 0.031 500.000 ? CW CR1W HA CNS ? 121.782 0.031 500.000 ? CW CW NH1 CNS ? 107.408 0.031 500.000 ? CW NH1 H CNS ? 125.922 0.031 500.000 ? CY CH2E HA CNS ? 108.091 0.031 500.000 ? CY CR1E HA CNS ? 119.193 0.031 500.000 ? CY2 CR1E HA CNS ? 120.326 0.031 500.000 ? CY2 OH1 H CNS ? 109.498 0.031 500.000 ? H NH2 H CNS ? 123.629 0.031 500.000 ? HA CH1E N CNS ? 111.098 0.031 500.000 ? HA CH1E NH1 CNS ? 108.051 0.031 500.000 ? HA CH1E NH3 CNS ? 108.507 0.031 500.000 ? HA CH2E HA CNS ? 109.407 0.031 500.000 ? HA CH2E NH1 CNS ? 108.903 0.031 500.000 ? HA CH2E NH3 CNS ? 108.939 0.031 500.000 ? HA CH2E OH1 CNS ? 108.693 0.031 500.000 ? HA CH2E S CNS ? 107.923 0.031 500.000 ? HA CH2E SH1E CNS ? 107.919 0.031 500.000 ? HA CH2E SM CNS ? 108.677 0.031 500.000 ? HA CH2G HA CNS ? 108.872 0.031 500.000 ? HA CH2G NH1 CNS ? 108.851 0.031 500.000 ? HA CH2G NH3 CNS ? 108.859 0.031 500.000 ? HA CH2P HA CNS ? 110.456 0.031 500.000 ? HA CH2P N CNS ? 110.828 0.031 500.000 ? HA CH2P NH3 CNS ? 110.725 0.031 500.000 ? HA CH3E HA CNS ? 109.470 0.031 500.000 ? HA CH3E SM CNS ? 109.470 0.031 500.000 ? HA CR1E NH1 CNS ? 125.880 0.031 500.000 ? HA CR1E NR CNS ? 125.188 0.031 500.000 ? HA CR1H NH1 CNS ? 126.436 0.031 500.000 ? HA CRH NH1 CNS ? 124.353 0.031 500.000 ? HA CRH NR CNS ? 124.340 0.031 500.000 ? HA CRHH NH1 CNS ? 125.838 0.031 500.000 ? HC NC2 HC CNS ? 120.002 0.031 500.000 ? HC NH3 HC CNS ? 108.199 0.031 500.000 ? N C O CNS ? 122.002 0.031 500.000 ? NC2 C NC2 CNS 70.000 119.793 0.031 500.000 ? NC2 C NH1 CNS ? 120.103 0.031 500.000 ? NH1 C O CNS ? 122.991 0.031 500.000 ? NH1 CRH NR CNS ? 111.306 0.031 500.000 ? NH1 CRHH NH1 CNS ? 108.324 0.031 500.000 ? NH2 C O CNS ? 122.628 0.031 500.000 ? OC C OC CNS 85.000 123.355 0.031 500.000 ? C CCA CC CNS ? 108.720 ? 700.000 ? C CCA HA CNS ? 109.500 ? 70.000 ? C CCA OA CNS ? 109.500 ? 700.000 ? C CCA OE CNS ? 107.240 ? 850.000 ? C CCA OH1 CNS ? 109.500 ? 700.000 ? C CCE CC CNS ? 108.720 ? 700.000 ? C CCE HA CNS ? 109.500 ? 70.000 ? C CCE OA CNS ? 109.500 ? 700.000 ? C CCE OE CNS ? 107.240 ? 850.000 ? C CCE OH1 CNS ? 109.500 ? 700.000 ? C CC HA CNS ? 109.500 ? 70.000 ? CC CC CC CNS ? 110.400 ? 380.300 ? CC CC CC6 CNS ? 112.500 ? 380.300 ? CC CC NH1 CNS ? 110.000 ? 650.000 ? CC CC OA CNS ? 109.700 ? 809.500 ? CC CC OE CNS ? 110.000 ? 809.500 ? CC CC OH1 CNS ? 109.700 ? 756.800 ? CC CC6 OA CNS ? 109.700 ? 809.500 ? CC CC6 OH1 CNS ? 111.200 ? 756.800 ? CC CCA NH1 CNS ? 110.000 ? 650.000 ? CC CCA OA CNS ? 109.700 ? 809.500 ? CC CCA OE CNS ? 110.000 ? 809.500 ? CC CCA OH1 CNS ? 109.700 ? 756.800 ? CC CCE NH1 CNS ? 110.000 ? 650.000 ? CC CCE OA CNS ? 109.700 ? 809.500 ? CC CCE OE CNS ? 110.000 ? 809.500 ? CC CCE OH1 CNS ? 109.700 ? 756.800 ? CC NH1 C CNS ? 120.000 ? 775.000 ? CC NH1 H CNS ? 120.000 ? 35.000 ? CC OE CCA CNS ? 114.000 ? 906.900 ? CC OE CCE CNS ? 112.000 ? 906.900 ? CC6 CC OE CNS ? 107.200 ? 809.500 ? CCA C OC CNS ? 118.750 ? 850.000 ? CCA CC CC CNS ? 110.400 ? 380.300 ? CCA CC NH1 CNS ? 110.000 ? 650.000 ? CCA CC OA CNS ? 109.700 ? 809.500 ? CCA CC OH1 CNS ? 109.700 ? 756.800 ? CCA NH1 C CNS ? 120.000 ? 775.000 ? CCA NH1 H CNS ? 120.000 ? 35.000 ? CCA OA CC CNS ? 115.000 ? 453.450 ? CCA OA CC6 CNS ? 111.500 ? 453.450 ? CCE C OC CNS ? 118.750 ? 850.000 ? CCE CC CC CNS ? 110.400 ? 380.300 ? CCE CC NH1 CNS ? 110.000 ? 650.000 ? CCE CC OA CNS ? 109.700 ? 809.500 ? CCE CC OH1 CNS ? 109.700 ? 756.800 ? CCE NH1 C CNS ? 120.000 ? 775.000 ? CCE NH1 H CNS ? 120.000 ? 35.000 ? CCE OA CC CNS ? 116.000 ? 453.450 ? CCE OA CC6 CNS ? 116.000 ? 453.450 ? H OH1 CC CNS ? 109.350 ? 53.620 ? H OH1 CC6 CNS ? 109.350 ? 53.620 ? H OH1 CCA CNS ? 109.350 ? 53.620 ? H OH1 CCE CNS ? 109.350 ? 53.620 ? HA CC CC CNS ? 108.720 ? 43.040 ? HA CC CC6 CNS ? 108.720 ? 43.040 ? HA CC CCA CNS ? 108.720 ? 43.040 ? HA CC CCE CNS ? 108.720 ? 43.040 ? HA CC HA CNS ? 107.850 ? 33.580 ? HA CC NH1 CNS ? 109.500 ? 45.000 ? HA CC OA CNS ? 109.890 ? 45.890 ? HA CC OE CNS ? 107.240 ? 45.160 ? HA CC OH1 CNS ? 109.890 ? 45.890 ? HA CC6 CC CNS ? 108.720 ? 43.040 ? HA CC6 HA CNS ? 107.850 ? 33.580 ? HA CC6 OA CNS ? 109.890 ? 45.890 ? HA CC6 OH1 CNS ? 109.890 ? 45.890 ? HA CCA CC CNS ? 108.720 ? 43.040 ? HA CCA NH1 CNS ? 109.500 ? 45.000 ? HA CCA OA CNS ? 109.890 ? 45.890 ? HA CCA OE CNS ? 107.240 ? 45.160 ? HA CCA OH1 CNS ? 109.890 ? 45.890 ? HA CCE CC CNS ? 108.720 ? 43.040 ? HA CCE NH1 CNS ? 109.500 ? 45.000 ? HA CCE OA CNS ? 109.890 ? 45.890 ? HA CCE OE CNS ? 107.240 ? 45.160 ? HA CCE OH1 CNS ? 109.890 ? 45.890 ? NH1 C CC CNS ? 117.500 ? 200.000 ? NH1 CC OE CNS ? 110.700 ? 750.000 ? NH1 CCA OE CNS ? 110.700 ? 750.000 ? NH1 CCE OE CNS ? 110.700 ? 750.000 ? O C CCA CNS ? 121.500 ? 850.000 ? O C CCE CNS ? 121.500 ? 850.000 ? O C CC CNS ? 120.000 ? 850.000 ? OE CCA OA CNS ? 112.100 ? 925.600 ? OE CCA OH1 CNS ? 112.100 ? 925.600 ? OE CCE OA CNS ? 108.000 ? 925.600 ? OE CCE OH1 CNS ? 108.000 ? 925.600 ? HT OT HT CNS ? 104.520 ? 55.000 ? NS CSP CH3 CCP4 ? 180.000 ? ? ? NS CSP SH1 CCP4 ? 180.000 ? ? ? C C C CCP4 ? 45.000 ? ? ? CH1 C C CCP4 ? 45.000 ? ? ? CH2 C C CCP4 ? 45.000 ? ? ? CH3 C C CCP4 ? 45.000 ? ? ? CT C C CCP4 ? 45.000 ? ? ? C1 C C CCP4 ? 45.000 ? ? ? C2 C C CCP4 ? 45.000 ? ? ? C1 C C1 CCP4 ? 45.000 ? ? ? C2 C C1 CCP4 ? 45.000 ? ? ? CH1 C C1 CCP4 ? 45.000 ? ? ? CH2 C C1 CCP4 ? 45.000 ? ? ? CH3 C C1 CCP4 ? 45.000 ? ? ? CT C C1 CCP4 ? 45.000 ? ? ? C2 C C2 CCP4 ? 45.000 ? ? ? CH1 C C2 CCP4 ? 45.000 ? ? ? CH2 C C2 CCP4 ? 45.000 ? ? ? CH3 C C2 CCP4 ? 45.000 ? ? ? CT C C2 CCP4 ? 45.000 ? ? ? CH2 C CR5 CCP4 ? 45.000 ? ? ? CH3 C CR5 CCP4 ? 45.000 ? ? ? CH1 C CH3 CCP4 ? 45.000 ? ? ? CH1 C CH2 CCP4 ? 45.000 ? ? ? CH2 C CH3 CCP4 ? 45.000 ? ? ? CH3 C CH3 CCP4 ? 45.000 ? ? ? CT C CH1 CCP4 ? 45.000 ? ? ? CT C CH2 CCP4 ? 45.000 ? ? ? CT C CH3 CCP4 ? 45.000 ? ? ? N C C CCP4 ? 20.000 ? ? ? N C C1 CCP4 ? 20.000 ? ? ? N C C2 CCP4 ? 20.000 ? ? ? N C CH1 CCP4 ? 20.000 ? ? ? N C CH2 CCP4 ? 20.000 ? ? ? N C CH3 CCP4 ? 20.000 ? ? ? N C CT CCP4 ? 20.000 ? ? ? N C CO CCP4 ? 20.000 ? ? ? N C N CCP4 ? 70.000 ? ? ? N C CR6 CCP4 ? 20.000 ? ? ? NH1 C CR5 CCP4 ? 20.000 ? ? ? NH1 C CR6 CCP4 ? 20.000 ? ? ? NH1 C CH1 CCP4 ? 20.000 ? ? ? NH1 C CH2 CCP4 ? 20.000 ? ? ? NH1 C CH3 CCP4 ? 20.000 ? ? ? NH1 C CT CCP4 ? 20.000 ? ? ? NC2 C CR6 CCP4 ? 20.000 ? ? ? NC2 C NC1 CCP4 ? 70.000 ? ? ? NH2 C CR6 CCP4 ? 20.000 ? ? ? NH2 C CH3 CCP4 ? 20.000 ? ? ? NH2 C CH2 CCP4 ? 20.000 ? ? ? NH2 C NH1 CCP4 ? 20.000 ? ? ? NH2 C NH2 CCP4 ? 20.000 ? ? ? NT3 C C CCP4 ? 20.000 ? ? ? O C C CCP4 ? 85.000 ? ? ? O C C1 CCP4 ? 85.000 ? ? ? O C C2 CCP4 ? 85.000 ? ? ? O C CH1 CCP4 ? 85.000 ? ? ? O C CH2 CCP4 ? 85.000 ? ? ? O C CH3 CCP4 ? 85.000 ? ? ? O C CT CCP4 ? 85.000 ? ? ? O C CR5 CCP4 ? 85.000 ? ? ? O C CR6 CCP4 ? 85.000 ? ? ? O C N CCP4 ? 85.000 ? ? ? O C NH1 CCP4 ? 65.000 ? ? ? O C NH2 CCP4 ? 65.000 ? ? ? O C NH3 CCP4 ? 65.000 ? ? ? O C NC1 CCP4 ? 65.000 ? ? ? O C NC2 CCP4 ? 65.000 ? ? ? O C NT3 CCP4 ? 65.000 ? ? ? O C O CCP4 ? 60.000 ? ? ? O C OH1 CCP4 ? 85.000 ? ? ? O C O2 CCP4 ? 60.000 ? ? ? O C OC CCP4 ? 60.000 ? ? ? O2 C CR6 CCP4 ? 60.000 ? ? ? O2 C CH3 CCP4 ? 60.000 ? ? ? O2 C CH2 CCP4 ? 60.000 ? ? ? O2 C CH1 CCP4 ? 60.000 ? ? ? O2 C CT CCP4 ? 60.000 ? ? ? O2 C C1 CCP4 ? 60.000 ? ? ? O2 C C CCP4 ? 60.000 ? ? ? O2 C N CCP4 ? 70.000 ? ? ? O2 C NH1 CCP4 ? 70.000 ? ? ? OH1 C CH2 CCP4 ? 85.000 ? ? ? OH1 C CR6 CCP4 ? 85.000 ? ? ? OH1 C C CCP4 ? 85.000 ? ? ? OH1 C NH1 CCP4 ? 85.000 ? ? ? OH1 C OH1 CCP4 ? 85.000 ? ? ? OH1 C O2 CCP4 ? 85.000 ? ? ? OC C C CCP4 ? 85.000 ? ? ? OC C CH1 CCP4 ? 85.000 ? ? ? OC C CH2 CCP4 ? 85.000 ? ? ? OC C CT CCP4 ? 85.000 ? ? ? O C1 CH1 CCP4 ? 85.000 ? ? ? O C1 CH2 CCP4 ? 85.000 ? ? ? O C1 CH3 CCP4 ? 85.000 ? ? ? O C1 CT CCP4 ? 85.000 ? ? ? O C1 N CCP4 ? 70.000 ? ? ? C C1 CH1 CCP4 ? 85.000 ? ? ? C C1 CH2 CCP4 ? 85.000 ? ? ? C C1 CH3 CCP4 ? 85.000 ? ? ? C C1 CT CCP4 ? 85.000 ? ? ? C1 C1 C CCP4 ? 70.000 ? ? ? C1 C1 C1 CCP4 ? 70.000 ? ? ? C2 C1 C1 CCP4 ? 70.000 ? ? ? CR6 C1 C1 CCP4 ? 70.000 ? ? ? CR5 C1 C2 CCP4 ? 70.000 ? ? ? HC1 C1 O CCP4 ? 40.000 ? ? ? HC1 C1 N CCP4 ? 40.000 ? ? ? HC1 C1 C CCP4 ? 40.000 ? ? ? HC1 C1 C1 CCP4 ? 40.000 ? ? ? HC1 C1 C2 CCP4 ? 40.000 ? ? ? HC1 C1 CR6 CCP4 ? 40.000 ? ? ? HC1 C1 CR5 CCP4 ? 40.000 ? ? ? HC1 C1 CH1 CCP4 ? 40.000 ? ? ? HC1 C1 CH2 CCP4 ? 40.000 ? ? ? HC1 C1 CH3 CCP4 ? 40.000 ? ? ? HC1 C1 CT CCP4 ? 40.000 ? ? ? O C2 CH1 CCP4 ? 85.000 ? ? ? O C2 CH2 CCP4 ? 85.000 ? ? ? O C2 CH3 CCP4 ? 85.000 ? ? ? O C2 CT CCP4 ? 85.000 ? ? ? O C2 C CCP4 ? 85.000 ? ? ? O C2 C1 CCP4 ? 85.000 ? ? ? C1 C2 C CCP4 ? 70.000 ? ? ? HC2 C2 C CCP4 ? 40.000 ? ? ? HC2 C2 C1 CCP4 ? 40.000 ? ? ? HCH C2 CR1 CCP4 ? 40.000 ? ? ? HC2 C2 CR5 CCP4 ? 40.000 ? ? ? HC2 C2 HC2 CCP4 ? 40.000 ? ? ? HC2 C2 CH1 CCP4 ? 40.000 ? ? ? HC2 C2 CH2 CCP4 ? 40.000 ? ? ? HC2 C2 CH3 CCP4 ? 40.000 ? ? ? HC2 C2 CT CCP4 ? 40.000 ? ? ? HC2 C2 O CCP4 ? 40.000 ? ? ? CR5 CR1 C2 CCP4 ? 70.000 ? ? ? CR5 CR1 CR5 CCP4 ? 70.000 ? ? ? CH1 CR1 CR5 CCP4 ? 40.000 ? ? ? CH3 CR1 CR5 CCP4 ? 40.000 ? ? ? HCR1 CR1 C2 CCP4 ? 40.000 ? ? ? HCR1 CR1 CR5 CCP4 ? 40.000 ? ? ? CR5 CR1H CR5 CCP4 ? 70.000 ? ? ? CH1 CR1H CR5 CCP4 ? 40.000 ? ? ? CH3 CR1H CR5 CCP4 ? 40.000 ? ? ? HCR1 CR1H CR5 CCP4 ? 40.000 ? ? ? CR15 CR15 CR15 CCP4 ? 70.000 ? ? ? CR5 CR15 CR5 CCP4 ? 70.000 ? ? ? CR15 CR15 CR5 CCP4 ? 70.000 ? ? ? CH2 CR15 CR15 CCP4 ? 70.000 ? ? ? NR5 CR15 CR15 CCP4 ? 65.000 ? ? ? NR5 CR15 CR5 CCP4 ? 65.000 ? ? ? NR15 CR15 CR5 CCP4 ? 65.000 ? ? ? NR56 CR15 CR15 CCP4 ? 65.000 ? ? ? NR56 CR15 CR5 CCP4 ? 65.000 ? ? ? NRD5 CR15 CR5 CCP4 ? 65.000 ? ? ? NR5 CR15 NR5 CCP4 ? 70.000 ? ? ? NR15 CR15 NR5 CCP4 ? 70.000 ? ? ? NR15 CR15 NR15 CCP4 ? 70.000 ? ? ? NRD5 CR15 NR5 CCP4 ? 70.000 ? ? ? NRD5 CR15 NR15 CCP4 ? 70.000 ? ? ? NRD5 CR15 NRD5 CCP4 ? 70.000 ? ? ? O CR15 CR15 CCP4 ? 60.000 ? ? ? O CR15 CH2 CCP4 ? 60.000 ? ? ? O CR15 NR5 CCP4 ? 60.000 ? ? ? O2 CR15 CR5 CCP4 ? 60.000 ? ? ? OH1 CR15 CR15 CCP4 ? 60.000 ? ? ? OC2 CR15 CR15 CCP4 60.000 126.000 ? ? ? HCR5 CR15 CR15 CCP4 ? 60.000 ? ? ? HCR5 CR15 CR5 CCP4 ? 40.000 ? ? ? HCR5 CR15 CH2 CCP4 ? 40.000 ? ? ? HCR5 CR15 NR5 CCP4 ? 40.000 ? ? ? HCR5 CR15 NR15 CCP4 ? 40.000 ? ? ? HCR5 CR15 NRD5 CCP4 ? 40.000 ? ? ? HCR5 CR15 O CCP4 ? 40.000 ? ? ? HCR5 CR15 O2 CCP4 ? 40.000 ? ? ? HCR5 CR15 OH1 CCP4 ? 40.000 ? ? ? HCR5 CR15 OC2 CCP4 ? 40.000 ? ? ? CR15 CR5 C CCP4 ? 70.000 ? ? ? CR15 CR5 CR15 CCP4 ? 70.000 ? ? ? CR5 CR5 C CCP4 ? 70.000 ? ? ? CR5 CR5 C1 CCP4 ? 70.000 ? ? ? CR5 CR5 C2 CCP4 ? 70.000 ? ? ? CR5 CR5 CR1 CCP4 ? 70.000 ? ? ? CR5 CR5 CR1H CCP4 ? 70.000 ? ? ? CR5 CR5 CR5 CCP4 ? 70.000 ? ? ? CR56 CR5 CR15 CCP4 ? 70.000 ? ? ? CH1 CR5 CR1 CCP4 ? 70.000 ? ? ? CH1 CR5 CR1H CCP4 ? 70.000 ? ? ? CH1 CR5 CR5 CCP4 ? 70.000 ? ? ? CH2 CR5 CR15 CCP4 ? 70.000 ? ? ? CH2 CR5 CR5 CCP4 ? 70.000 ? ? ? CH2 CR5 CR56 CCP4 ? 70.000 ? ? ? CH3 CR5 CR15 CCP4 70.000 108.000 ? ? ? CH3 CR5 CR5 CCP4 ? 70.000 ? ? ? CT CR5 CR1 CCP4 ? 70.000 ? ? ? CT CR5 CR1H CCP4 ? 70.000 ? ? ? CT CR5 CR5 CCP4 ? 70.000 ? ? ? CT CR5 CH3 CCP4 ? 70.000 ? ? ? CH2 CR5 CH3 CCP4 ? 70.000 ? ? ? NH1 CR5 CR15 CCP4 ? 65.000 ? ? ? NPA CR5 CR1 CCP4 ? 65.000 ? ? ? NPA CR5 CR1H CCP4 ? 65.000 ? ? ? NPA CR5 CR5 CCP4 ? 65.000 ? ? ? NPA CR5 CH1 CCP4 ? 65.000 ? ? ? NPA CR5 CH3 CCP4 ? 65.000 ? ? ? NPA CR5 CT CCP4 ? 65.000 ? ? ? NPB CR5 CR1 CCP4 ? 65.000 ? ? ? NPB CR5 CR1H CCP4 ? 65.000 ? ? ? NPB CR5 CR5 CCP4 ? 65.000 ? ? ? NPB CR5 CH1 CCP4 ? 65.000 ? ? ? NPB CR5 CH3 CCP4 ? 65.000 ? ? ? NPB CR5 CT CCP4 ? 65.000 ? ? ? NR5 CR5 C CCP4 ? 70.000 ? ? ? NR5 CR5 CH1 CCP4 ? 70.000 ? ? ? NR5 CR5 CH2 CCP4 ? 70.000 ? ? ? NR5 CR5 CH3 CCP4 ? 70.000 ? ? ? NR5 CR5 CR5 CCP4 ? 70.000 ? ? ? NR5 CR5 CR15 CCP4 ? 70.000 ? ? ? NR5 CR5 CR6 CCP4 ? 70.000 ? ? ? NR5 CR5 CR16 CCP4 ? 70.000 ? ? ? NR5 CR5 NR5 CCP4 ? 70.000 ? ? ? NR5 CR5 NR15 CCP4 ? 70.000 ? ? ? NR5 CR5 NR56 CCP4 ? 70.000 ? ? ? NR5 CR5 NRD5 CCP4 ? 70.000 ? ? ? NR15 CR5 C CCP4 ? 70.000 ? ? ? NR15 CR5 CH1 CCP4 ? 70.000 ? ? ? NR15 CR5 CH2 CCP4 ? 70.000 ? ? ? NR15 CR5 CH3 CCP4 ? 70.000 ? ? ? NR15 CR5 CR5 CCP4 ? 70.000 ? ? ? NR15 CR5 CR15 CCP4 ? 65.000 ? ? ? NR15 CR5 NR15 CCP4 ? 70.000 ? ? ? NR15 CR5 NR56 CCP4 ? 70.000 ? ? ? NR15 CR5 NRD5 CCP4 ? 70.000 ? ? ? NR56 CR5 C CCP4 ? 70.000 ? ? ? NR56 CR5 CH1 CCP4 ? 70.000 ? ? ? NR56 CR5 CH2 CCP4 ? 70.000 ? ? ? NR56 CR5 CH3 CCP4 ? 70.000 ? ? ? NR56 CR5 CR5 CCP4 ? 70.000 ? ? ? NR56 CR5 CR15 CCP4 ? 70.000 ? ? ? NR56 CR5 NR56 CCP4 ? 70.000 ? ? ? NR56 CR5 NRD5 CCP4 ? 70.000 ? ? ? NRD5 CR5 C CCP4 ? 70.000 ? ? ? NRD5 CR5 CH1 CCP4 ? 70.000 ? ? ? NRD5 CR5 CH2 CCP4 ? 70.000 ? ? ? NRD5 CR5 CH3 CCP4 ? 70.000 ? ? ? NRD5 CR5 CR5 CCP4 ? 65.000 ? ? ? NRD5 CR5 CR15 CCP4 ? 65.000 ? ? ? NRD5 CR5 CR6 CCP4 ? 70.000 ? ? ? NRD5 CR5 CR16 CCP4 ? 70.000 ? ? ? NRD5 CR5 NRD5 CCP4 ? 70.000 ? ? ? O2 CR5 CR15 CCP4 ? 60.000 ? ? ? O2 CR5 CR6 CCP4 ? 60.000 ? ? ? O2 CR5 CH2 CCP4 ? 60.000 ? ? ? O2 CR5 NR15 CCP4 ? 60.000 ? ? ? CR56 CR56 CR5 CCP4 ? 70.000 ? ? ? CR16 CR56 CR5 CCP4 ? 70.000 ? ? ? CR16 CR56 CR56 CCP4 ? 70.000 ? ? ? CR6 CR56 CR56 CCP4 ? 70.000 ? ? ? CR66 CR56 CR56 CCP4 ? 70.000 ? ? ? NR5 CR56 CR56 CCP4 ? 65.000 ? ? ? NR5 CR56 CR16 CCP4 ? 65.000 ? ? ? NR15 CR56 CR6 CCP4 ? 65.000 ? ? ? NR15 CR56 CR56 CCP4 ? 65.000 ? ? ? NR15 CR56 CR16 CCP4 ? 65.000 ? ? ? NRD5 CR56 CR56 CCP4 ? 65.000 ? ? ? CR5 CR56 NR56 CCP4 ? 65.000 ? ? ? CR15 CR56 NR56 CCP4 ? 65.000 ? ? ? NR5 CR56 NR56 CCP4 ? 65.000 ? ? ? NR15 CR56 NR56 CCP4 ? 65.000 ? ? ? NRD5 CR56 NR56 CCP4 ? 65.000 ? ? ? NRD5 CR56 CR16 CCP4 ? 65.000 ? ? ? NC3 CR56 CR6 CCP4 ? 65.000 ? ? ? NRD5 CR56 CR6 CCP4 ? 65.000 ? ? ? NRD6 CR56 CR56 CCP4 ? 70.000 ? ? ? NR16 CR56 CR56 CCP4 ? 70.000 ? ? ? NR16 CR56 NR56 CCP4 ? 70.000 ? ? ? NR6 CR56 NR56 CCP4 ? 70.000 ? ? ? NR6 CR56 CR56 CCP4 ? 70.000 ? ? ? NR6 CR56 NR5 CCP4 ? 65.000 ? ? ? NRD6 CR56 NR5 CCP4 ? 65.000 ? ? ? NR16 CR56 NR5 CCP4 ? 65.000 ? ? ? NR6 CR56 NR15 CCP4 ? 65.000 ? ? ? NRD6 CR56 NR15 CCP4 ? 65.000 ? ? ? NR16 CR56 NR15 CCP4 ? 65.000 ? ? ? CH1 CR16 CR6 CCP4 ? 70.000 ? ? ? CH1 CR16 CR16 CCP4 ? 70.000 ? ? ? CH1 CR16 NR6 CCP4 ? 70.000 ? ? ? CH1 CR16 NR16 CCP4 ? 70.000 ? ? ? CH1 CR16 NRD6 CCP4 ? 70.000 ? ? ? CH2 CR16 CR6 CCP4 ? 70.000 ? ? ? CH2 CR16 CR16 CCP4 ? 70.000 ? ? ? CH2 CR16 NR6 CCP4 ? 70.000 ? ? ? CH2 CR16 NR16 CCP4 ? 70.000 ? ? ? CH2 CR16 NRD6 CCP4 ? 70.000 ? ? ? CH3 CR16 CR6 CCP4 ? 70.000 ? ? ? CH3 CR16 CR16 CCP4 ? 70.000 ? ? ? CH3 CR16 NR6 CCP4 ? 70.000 ? ? ? CH3 CR16 NR16 CCP4 ? 70.000 ? ? ? CH3 CR16 NRD6 CCP4 ? 70.000 ? ? ? CR16 CR16 CR56 CCP4 ? 70.000 ? ? ? CR16 CR16 CR16 CCP4 ? 70.000 ? ? ? CR6 CR16 CR56 CCP4 ? 70.000 ? ? ? CR6 CR16 CR16 CCP4 ? 70.000 ? ? ? CR6 CR16 CR6 CCP4 ? 70.000 ? ? ? CR66 CR16 CR16 CCP4 ? 70.000 ? ? ? CR66 CR16 CR66 CCP4 ? 70.000 ? ? ? CR66 CR16 CR6 CCP4 ? 70.000 ? ? ? CT CR16 CR16 CCP4 ? 70.000 ? ? ? CT CR16 CR6 CCP4 ? 70.000 ? ? ? CT CR16 NR6 CCP4 ? 70.000 ? ? ? CT CR16 NR16 CCP4 ? 70.000 ? ? ? CT CR16 NRD6 CCP4 ? 70.000 ? ? ? N CR16 CR16 CCP4 ? 70.000 ? ? ? N CR16 CR6 CCP4 ? 70.000 ? ? ? N CR16 NR6 CCP4 ? 70.000 ? ? ? N CR16 NRD6 CCP4 ? 70.000 ? ? ? N CR16 CR56 CCP4 ? 70.000 ? ? ? N CR16 CR66 CCP4 ? 70.000 ? ? ? NC2 CR16 CR16 CCP4 ? 70.000 ? ? ? NC2 CR16 CR6 CCP4 ? 70.000 ? ? ? NC2 CR16 NR6 CCP4 ? 70.000 ? ? ? NC2 CR16 NR16 CCP4 ? 70.000 ? ? ? NC2 CR16 NRD6 CCP4 ? 70.000 ? ? ? NC2 CR16 CR56 CCP4 ? 70.000 ? ? ? NC2 CR16 CR66 CCP4 ? 70.000 ? ? ? NH2 CR16 CR16 CCP4 ? 70.000 ? ? ? NH2 CR16 CR6 CCP4 ? 70.000 ? ? ? NH2 CR16 NR6 CCP4 ? 70.000 ? ? ? NH2 CR16 NR16 CCP4 ? 70.000 ? ? ? NH2 CR16 NRD6 CCP4 ? 70.000 ? ? ? NH2 CR16 CR56 CCP4 ? 70.000 ? ? ? NT3 CR16 CR16 CCP4 ? 70.000 ? ? ? NT3 CR16 CR6 CCP4 ? 70.000 ? ? ? NT3 CR16 NR6 CCP4 ? 70.000 ? ? ? NT3 CR16 NR16 CCP4 ? 70.000 ? ? ? NT3 CR16 NRD6 CCP4 ? 70.000 ? ? ? NT3 CR16 CR56 CCP4 ? 70.000 ? ? ? NT3 CR16 CR66 CCP4 ? 70.000 ? ? ? NR56 CR16 O CCP4 ? 70.000 ? ? ? NR56 CR16 CR56 CCP4 ? 70.000 ? ? ? NR6 CR16 CR16 CCP4 ? 70.000 ? ? ? NR6 CR16 CR6 CCP4 ? 70.000 ? ? ? NR6 CR16 NR6 CCP4 ? 70.000 ? ? ? NR6 CR16 NR16 CCP4 ? 70.000 ? ? ? NR6 CR16 NRD6 CCP4 ? 70.000 ? ? ? NR6 CR16 CR56 CCP4 ? 70.000 ? ? ? NR6 CR16 CR66 CCP4 ? 70.000 ? ? ? NR16 CR16 CR16 CCP4 ? 70.000 ? ? ? NR16 CR16 CR6 CCP4 ? 70.000 ? ? ? NR16 CR16 NR6 CCP4 ? 70.000 ? ? ? NR16 CR16 NR16 CCP4 ? 70.000 ? ? ? NR16 CR16 NRD6 CCP4 ? 70.000 ? ? ? NR16 CR16 CR56 CCP4 ? 70.000 ? ? ? NR16 CR16 CR66 CCP4 ? 70.000 ? ? ? NRD6 CR16 CR16 CCP4 ? 70.000 ? ? ? NRD6 CR16 CR6 CCP4 ? 70.000 ? ? ? NRD6 CR16 NR6 CCP4 ? 70.000 ? ? ? NRD6 CR16 NR16 CCP4 ? 70.000 ? ? ? NRD6 CR16 NRD6 CCP4 ? 70.000 ? ? ? NRD6 CR16 CR56 CCP4 ? 70.000 ? ? ? NRD6 CR16 CR66 CCP4 ? 70.000 ? ? ? HCR6 CR16 CR56 CCP4 ? 40.000 ? ? ? HCR6 CR16 CR16 CCP4 ? 40.000 ? ? ? HCR6 CR16 CR6 CCP4 ? 40.000 ? ? ? HCR6 CR16 CR66 CCP4 ? 40.000 ? ? ? HCR6 CR16 CH1 CCP4 ? 40.000 ? ? ? HCR6 CR16 CH2 CCP4 ? 40.000 ? ? ? HCR6 CR16 CH3 CCP4 ? 40.000 ? ? ? HCR6 CR16 NR6 CCP4 ? 40.000 ? ? ? HCR6 CR16 NR16 CCP4 ? 40.000 ? ? ? HCR6 CR16 NRD6 CCP4 ? 40.000 ? ? ? HCR6 CR16 O2 CCP4 ? 40.000 ? ? ? HCR6 CR16 OH1 CCP4 ? 40.000 ? ? ? O2 CR16 CR16 CCP4 ? 65.000 ? ? ? OH1 CR16 CR16 CCP4 ? 65.000 ? ? ? OH1 CR16 CR6 CCP4 ? 65.000 ? ? ? OH1 CR16 NR6 CCP4 ? 65.000 ? ? ? OH1 CR16 NR16 CCP4 ? 65.000 ? ? ? OH1 CR16 NRD6 CCP4 ? 65.000 ? ? ? OH1 CR16 NR56 CCP4 ? 65.000 ? ? ? CR16 CR6 C CCP4 ? 70.000 ? ? ? CR16 CR6 C1 CCP4 ? 70.000 ? ? ? CR16 CR6 CR16 CCP4 ? 70.000 ? ? ? CR16 CR6 CR5 CCP4 ? 70.000 ? ? ? CR6 CR6 CR5 CCP4 ? 70.000 ? ? ? CR16 CR6 NR5 CCP4 ? 70.000 ? ? ? CR6 CR6 NR5 CCP4 ? 70.000 ? ? ? CR16 CR6 NR15 CCP4 ? 70.000 ? ? ? CR6 CR6 NR15 CCP4 ? 70.000 ? ? ? CR16 CR6 NRD5 CCP4 ? 70.000 ? ? ? CR6 CR6 NRD5 CCP4 ? 70.000 ? ? ? CR16 CR6 CR15 CCP4 ? 70.000 ? ? ? CR6 CR6 CR15 CCP4 ? 70.000 ? ? ? CR6 CR6 C CCP4 ? 65.000 ? ? ? CR6 CR6 C1 CCP4 ? 70.000 ? ? ? CR6 CR6 CR16 CCP4 ? 70.000 ? ? ? CR6 CR6 CR6 CCP4 ? 70.000 ? ? ? CR66 CR6 CR6 CCP4 ? 70.000 ? ? ? CR66 CR6 CR16 CCP4 ? 70.000 ? ? ? CR66 CR6 CR66 CCP4 ? 70.000 ? ? ? CH1 CR6 CR16 CCP4 ? 70.000 ? ? ? CH1 CR6 CR6 CCP4 ? 70.000 ? ? ? CH1 CR6 CR66 CCP4 ? 70.000 ? ? ? CH1 CR6 NR6 CCP4 ? 70.000 ? ? ? CH1 CR6 NR16 CCP4 ? 70.000 ? ? ? CH1 CR6 NRD6 CCP4 ? 70.000 ? ? ? CH2 CR6 CR16 CCP4 ? 70.000 ? ? ? CH2 CR6 CR6 CCP4 ? 70.000 ? ? ? CH2 CR6 CR66 CCP4 ? 70.000 ? ? ? CH2 CR6 NR6 CCP4 ? 70.000 ? ? ? CH2 CR6 NR16 CCP4 ? 70.000 ? ? ? CH2 CR6 NRD6 CCP4 ? 70.000 ? ? ? CH3 CR6 CR16 CCP4 ? 70.000 ? ? ? CH3 CR6 CR6 CCP4 ? 70.000 ? ? ? CH3 CR6 CR66 CCP4 ? 70.000 ? ? ? CH3 CR6 NR6 CCP4 ? 70.000 ? ? ? CH3 CR6 NR16 CCP4 ? 70.000 ? ? ? CH3 CR6 NRD6 CCP4 ? 70.000 ? ? ? CT CR6 CR16 CCP4 ? 70.000 ? ? ? CT CR6 CR6 CCP4 ? 70.000 ? ? ? CT CR6 NR6 CCP4 ? 70.000 ? ? ? CT CR6 NR16 CCP4 ? 70.000 ? ? ? CT CR6 NRD6 CCP4 ? 70.000 ? ? ? N CR6 CR16 CCP4 ? 70.000 ? ? ? N CR6 CR6 CCP4 ? 70.000 ? ? ? N CR6 NR6 CCP4 ? 70.000 ? ? ? N CR6 NR16 CCP4 ? 70.000 ? ? ? N CR6 NRD6 CCP4 ? 70.000 ? ? ? N CR6 CR56 CCP4 ? 70.000 ? ? ? N CR6 CR66 CCP4 ? 70.000 ? ? ? NC2 CR6 CR16 CCP4 ? 70.000 ? ? ? NC2 CR6 CR6 CCP4 ? 70.000 ? ? ? NC2 CR6 NR6 CCP4 ? 70.000 ? ? ? NC2 CR6 NR16 CCP4 ? 70.000 ? ? ? NC2 CR6 NRD6 CCP4 ? 70.000 ? ? ? NC2 CR6 CR56 CCP4 ? 70.000 ? ? ? NC2 CR6 CR66 CCP4 ? 70.000 ? ? ? NH2 CR6 CR16 CCP4 ? 70.000 ? ? ? NH2 CR6 CR6 CCP4 ? 70.000 ? ? ? NH2 CR6 NR6 CCP4 ? 70.000 ? ? ? NH2 CR6 NR16 CCP4 ? 70.000 ? ? ? NH2 CR6 NRD6 CCP4 ? 70.000 ? ? ? NH2 CR6 CR56 CCP4 ? 70.000 ? ? ? NT3 CR6 CR16 CCP4 ? 70.000 ? ? ? NT3 CR6 CR6 CCP4 ? 70.000 ? ? ? NT3 CR6 NR6 CCP4 ? 70.000 ? ? ? NT3 CR6 NR16 CCP4 ? 70.000 ? ? ? NT3 CR6 NRD6 CCP4 ? 70.000 ? ? ? NT3 CR6 CR56 CCP4 ? 70.000 ? ? ? NT3 CR6 CR66 CCP4 ? 70.000 ? ? ? NR56 CR6 O CCP4 ? 70.000 ? ? ? NR56 CR6 CR56 CCP4 ? 70.000 ? ? ? NR6 CR6 CR16 CCP4 ? 70.000 ? ? ? NR6 CR6 CR6 CCP4 ? 70.000 ? ? ? NR6 CR6 NR6 CCP4 ? 70.000 ? ? ? NR6 CR6 NR16 CCP4 ? 70.000 ? ? ? NR6 CR6 NRD6 CCP4 ? 70.000 ? ? ? NR6 CR6 CR56 CCP4 ? 70.000 ? ? ? NR6 CR6 CR66 CCP4 ? 70.000 ? ? ? NR16 CR6 CR16 CCP4 ? 70.000 ? ? ? NR16 CR6 CR6 CCP4 ? 70.000 ? ? ? NR16 CR6 NR6 CCP4 ? 70.000 ? ? ? NR16 CR6 NR16 CCP4 ? 70.000 ? ? ? NR16 CR6 NRD6 CCP4 ? 70.000 ? ? ? NR16 CR6 CR56 CCP4 ? 70.000 ? ? ? NR16 CR6 CR66 CCP4 ? 70.000 ? ? ? NRD6 CR6 CR16 CCP4 ? 70.000 ? ? ? NRD6 CR6 CR6 CCP4 ? 70.000 ? ? ? NRD6 CR6 NR6 CCP4 ? 70.000 ? ? ? NRD6 CR6 NR16 CCP4 ? 70.000 ? ? ? NRD6 CR6 NRD6 CCP4 ? 70.000 ? ? ? NRD6 CR6 CR56 CCP4 ? 70.000 ? ? ? NRD6 CR6 CR66 CCP4 ? 70.000 ? ? ? O CR6 CR56 CCP4 ? 65.000 ? ? ? O CR6 CR16 CCP4 ? 65.000 ? ? ? O CR6 CR6 CCP4 ? 65.000 ? ? ? O CR6 CR66 CCP4 ? 65.000 ? ? ? O CR6 NR6 CCP4 ? 65.000 ? ? ? O CR6 NR16 CCP4 ? 65.000 ? ? ? O CR6 NRD6 CCP4 ? 65.000 ? ? ? O2 CR6 CR16 CCP4 ? 65.000 ? ? ? O2 CR66 CR16 CCP4 ? 65.000 ? ? ? O2 CR16 CR6 CCP4 ? 65.000 ? ? ? O2 CR16 CR66 CCP4 ? 65.000 ? ? ? O2 CR6 CR6 CCP4 ? 65.000 ? ? ? O2 CR6 CR66 CCP4 ? 65.000 ? ? ? O2 CR66 CR6 CCP4 ? 65.000 ? ? ? O2 CR66 CR66 CCP4 ? 65.000 ? ? ? O2 CR6 CR56 CCP4 ? 65.000 ? ? ? O2 CR6 NR6 CCP4 ? 65.000 ? ? ? O2 CR6 NR16 CCP4 ? 65.000 ? ? ? O2 CR6 NRD6 CCP4 ? 65.000 ? ? ? O2 CR6 NR56 CCP4 ? 65.000 ? ? ? OH1 CR6 NR6 CCP4 ? 65.000 ? ? ? OH1 CR6 NR16 CCP4 ? 65.000 ? ? ? OH1 CR6 NRD6 CCP4 ? 65.000 ? ? ? OH1 CR6 CR16 CCP4 ? 65.000 ? ? ? OH1 CR6 CR66 CCP4 ? 65.000 ? ? ? OH1 CR6 CR56 CCP4 ? 65.000 ? ? ? OH1 CR6 CR6 CCP4 ? 65.000 ? ? ? S CR6 CR16 CCP4 ? 50.000 ? ? ? S CR6 CR6 CCP4 ? 50.000 ? ? ? I CR6 CR16 CCP4 ? 50.000 ? ? ? I CR6 CR6 CCP4 ? 50.000 ? ? ? BR CR6 CR16 CCP4 ? 50.000 ? ? ? BR CR6 CR6 CCP4 ? 50.000 ? ? ? CR16 CR66 CR16 CCP4 ? 70.000 ? ? ? CR6 CR66 CR16 CCP4 ? 70.000 ? ? ? CH2 CR66 CR16 CCP4 ? 70.000 ? ? ? NH2 CR66 CR16 CCP4 ? 70.000 ? ? ? CR16 CR66 CR6 CCP4 ? 70.000 ? ? ? CR6 CR66 CR6 CCP4 ? 70.000 ? ? ? CH2 CR66 CR6 CCP4 ? 70.000 ? ? ? NH2 CR66 CR6 CCP4 ? 70.000 ? ? ? CR66 CR66 CR66 CCP4 ? 65.000 ? ? ? C CR66 CR66 CCP4 ? 65.000 ? ? ? CR16 CR66 CR66 CCP4 ? 70.000 ? ? ? CR6 CR66 CR66 CCP4 ? 70.000 ? ? ? NR5 CR66 CR66 CCP4 ? 70.000 ? ? ? NRD5 CR66 CR66 CCP4 ? 70.000 ? ? ? NR6 CR66 CR66 CCP4 ? 70.000 ? ? ? NR16 CR66 CR66 CCP4 ? 70.000 ? ? ? NRD6 CR66 CR66 CCP4 ? 70.000 ? ? ? NR6 CR66 CR16 CCP4 ? 70.000 ? ? ? NR6 CR66 CR6 CCP4 ? 70.000 ? ? ? NR6 CR66 NR6 CCP4 ? 70.000 ? ? ? NR6 CR66 NRD6 CCP4 ? 70.000 ? ? ? NR6 CR66 NR16 CCP4 ? 70.000 ? ? ? NRD6 CR66 CR16 CCP4 ? 70.000 ? ? ? NRD6 CR66 CR6 CCP4 ? 70.000 ? ? ? NRD6 CR66 NR6 CCP4 ? 70.000 ? ? ? NRD6 CR66 NRD6 CCP4 ? 70.000 ? ? ? NRD6 CR66 NR16 CCP4 ? 70.000 ? ? ? NR16 CR66 CR16 CCP4 ? 70.000 ? ? ? NR16 CR66 CR6 CCP4 ? 70.000 ? ? ? NR16 CR66 NR6 CCP4 ? 70.000 ? ? ? NR16 CR66 NRD6 CCP4 ? 70.000 ? ? ? NR16 CR66 NR16 CCP4 ? 70.000 ? ? ? O CR66 CR16 CCP4 ? 65.000 ? ? ? O CR66 CR66 CCP4 ? 65.000 ? ? ? OH1 CR66 CR16 CCP4 ? 65.000 ? ? ? CL CH1 CL CCP4 ? 70.000 ? ? ? CL CH1 C CCP4 ? 70.000 ? ? ? C CH1 C CCP4 ? 70.000 ? ? ? CH1 CH1 C CCP4 ? 70.000 ? ? ? CH1 CH1 C1 CCP4 ? 70.000 ? ? ? CH1 CH1 C2 CCP4 ? 70.000 ? ? ? CH1 CH1 CR5 CCP4 ? 70.000 ? ? ? CH1 CH1 CR6 CCP4 ? 70.000 ? ? ? CH1 CH1 CH1 CCP4 ? 45.000 ? ? ? CH2 CH1 C CCP4 ? 70.000 ? ? ? CH2 CH1 C1 CCP4 ? 70.000 ? ? ? CH2 CH1 C2 CCP4 ? 70.000 ? ? ? CH2 CH1 CR5 CCP4 ? 70.000 ? ? ? CH2 CH1 CR6 CCP4 ? 70.000 ? ? ? CH2 CH1 CH1 CCP4 ? 45.000 ? ? ? CH2 CH1 CH2 CCP4 ? 45.000 ? ? ? CH3 CH1 C CCP4 ? 70.000 ? ? ? CH3 CH1 C1 CCP4 ? 70.000 ? ? ? CH3 CH1 C2 CCP4 ? 70.000 ? ? ? CH3 CH1 CR5 CCP4 ? 70.000 ? ? ? CH3 CH1 CR6 CCP4 ? 70.000 ? ? ? CH3 CH1 CH1 CCP4 ? 45.000 ? ? ? CH3 CH1 CH2 CCP4 ? 45.000 ? ? ? CH3 CH1 CH3 CCP4 ? 45.000 ? ? ? CT CH1 C CCP4 ? 70.000 ? ? ? CT CH1 C1 CCP4 ? 70.000 ? ? ? CT CH1 C2 CCP4 ? 70.000 ? ? ? CT CH1 CR5 CCP4 ? 70.000 ? ? ? CT CH1 CR6 CCP4 ? 70.000 ? ? ? CT CH1 CH1 CCP4 ? 45.000 ? ? ? CT CH1 CH2 CCP4 ? 45.000 ? ? ? CT CH1 CH3 CCP4 ? 45.000 ? ? ? N CH1 C CCP4 ? 70.000 ? ? ? N CH1 C1 CCP4 ? 70.000 ? ? ? N CH1 C2 CCP4 ? 70.000 ? ? ? N CH1 CH1 CCP4 ? 65.000 ? ? ? N CH1 CH2 CCP4 ? 65.000 ? ? ? NH1 CH1 C CCP4 ? 70.000 ? ? ? NC3 CH1 C CCP4 ? 70.000 ? ? ? NH1 CH1 C1 CCP4 ? 70.000 ? ? ? NH1 CH1 C2 CCP4 ? 70.000 ? ? ? NH1 CH1 CR6 CCP4 ? 65.000 ? ? ? NH1 CH1 CR5 CCP4 ? 65.000 ? ? ? NH1 CH1 CH1 CCP4 ? 65.000 ? ? ? NH1 CH1 CH2 CCP4 ? 65.000 ? ? ? NH1 CH1 CH3 CCP4 ? 65.000 ? ? ? NC3 CH1 CH1 CCP4 ? 65.000 ? ? ? NC3 CH1 CH2 CCP4 ? 65.000 ? ? ? NC3 CH1 CH3 CCP4 ? 65.000 ? ? ? NH1 CH1 CT CCP4 ? 65.000 ? ? ? NH1 CH1 NH1 CCP4 ? 65.000 ? ? ? NH2 CH1 CR6 CCP4 ? 65.000 ? ? ? NH2 CH1 CR5 CCP4 ? 65.000 ? ? ? NH2 CH1 C CCP4 ? 65.000 ? ? ? NH2 CH1 C1 CCP4 ? 65.000 ? ? ? NH2 CH1 C2 CCP4 ? 65.000 ? ? ? NH2 CH1 CH1 CCP4 ? 65.000 ? ? ? NH2 CH1 CH2 CCP4 ? 65.000 ? ? ? NH2 CH1 CH3 CCP4 ? 65.000 ? ? ? NH2 CH1 NH2 CCP4 ? 65.000 ? ? ? NT3 CH1 C CCP4 ? 70.000 ? ? ? NT3 CH1 C1 CCP4 ? 70.000 ? ? ? NT3 CH1 C2 CCP4 ? 70.000 ? ? ? NT3 CH1 CH1 CCP4 ? 65.000 ? ? ? NT3 CH1 CH2 CCP4 ? 65.000 ? ? ? NT3 CH1 CH3 CCP4 ? 65.000 ? ? ? NT3 CH1 CT CCP4 ? 65.000 ? ? ? NPA CH1 CH1 CCP4 ? 65.000 ? ? ? NPA CH1 CH3 CCP4 ? 65.000 ? ? ? NPA CH1 CT CCP4 ? 65.000 ? ? ? NPB CH1 CH1 CCP4 ? 65.000 ? ? ? NPB CH1 CH3 CCP4 ? 65.000 ? ? ? NPB CH1 CT CCP4 ? 65.000 ? ? ? NR5 CH1 CH1 CCP4 ? 65.000 ? ? ? NR5 CH1 CH2 CCP4 ? 65.000 ? ? ? NR6 CH1 CH1 CCP4 ? 65.000 ? ? ? NR6 CH1 CH2 CCP4 ? 65.000 ? ? ? O CH1 CH1 CCP4 ? 65.000 ? ? ? O CH1 CH2 CCP4 ? 65.000 ? ? ? O CH1 CH3 CCP4 ? 50.000 ? ? ? O2 CH1 CH1 CCP4 ? 50.000 ? ? ? O2 CH1 CH2 CCP4 ? 50.000 ? ? ? O2 CH1 CH3 CCP4 ? 65.000 ? ? ? O2 CH1 CR6 CCP4 ? 65.000 ? ? ? O2 CH1 NR5 CCP4 ? 65.000 ? ? ? O2 CH1 NR6 CCP4 ? 65.000 ? ? ? O CH1 NR5 CCP4 ? 65.000 ? ? ? O CH1 NR6 CCP4 ? 65.000 ? ? ? OH1 CH1 C CCP4 ? 50.000 ? ? ? OH1 CH1 C1 CCP4 ? 50.000 ? ? ? OH1 CH1 C2 CCP4 ? 50.000 ? ? ? OH1 CH1 CR6 CCP4 ? 50.000 ? ? ? OH1 CH1 CH1 CCP4 ? 50.000 ? ? ? OH1 CH1 CH2 CCP4 ? 50.000 ? ? ? OH1 CH1 CH3 CCP4 ? 50.000 ? ? ? OH1 CH1 CT CCP4 ? 50.000 ? ? ? OH1 CH1 NH1 CCP4 ? 50.000 ? ? ? OH1 CH1 NT3 CCP4 ? 50.000 ? ? ? OH1 CH1 O CCP4 ? 50.000 ? ? ? OH1 CH1 O2 CCP4 ? 50.000 ? ? ? OC2 CH1 CH1 CCP4 ? 50.000 ? ? ? OC2 CH1 CH2 CCP4 ? 50.000 ? ? ? OC2 CH1 CH3 CCP4 ? 50.000 ? ? ? OC2 CH1 O2 CCP4 ? 50.000 ? ? ? O2 CH1 O2 CCP4 ? 50.000 ? ? ? OC CH1 CH1 CCP4 ? 50.000 ? ? ? OC CH1 OC CCP4 ? 50.000 ? ? ? OP CH1 CH2 CCP4 ? 50.000 ? ? ? OP CH1 CH3 CCP4 ? 50.000 ? ? ? HCH1 CH1 C CCP4 ? 70.000 ? ? ? HCH1 CH1 C1 CCP4 ? 70.000 ? ? ? HCH1 CH1 C2 CCP4 ? 70.000 ? ? ? HCH1 CH1 CL CCP4 ? 70.000 ? ? ? HCH1 CH1 CR5 CCP4 ? 70.000 ? ? ? HCH1 CH1 CH1 CCP4 ? 40.000 ? ? ? HCH1 CH1 CH2 CCP4 ? 40.000 ? ? ? HCH1 CH1 CH3 CCP4 ? 40.000 ? ? ? HCH1 CH1 CT CCP4 ? 40.000 ? ? ? HCH1 CH1 N CCP4 ? 50.000 ? ? ? HCH1 CH1 NH1 CCP4 ? 50.000 ? ? ? HCH1 CH1 NH2 CCP4 ? 50.000 ? ? ? HCH1 CH1 NT3 CCP4 ? 50.000 ? ? ? HCH1 CH1 NPA CCP4 ? 65.000 ? ? ? HCH1 CH1 NPB CCP4 ? 65.000 ? ? ? HCH1 CH1 NR5 CCP4 ? 50.000 ? ? ? HCH1 CH1 NR6 CCP4 ? 50.000 ? ? ? HCH1 CH1 CR6 CCP4 ? 50.000 ? ? ? HCH1 CH1 O CCP4 ? 50.000 ? ? ? HCH1 CH1 O2 CCP4 ? 50.000 ? ? ? HCH1 CH1 OH1 CCP4 ? 50.000 ? ? ? HCH1 CH1 OC2 CCP4 ? 50.000 ? ? ? HCH1 CH1 OC CCP4 ? 50.000 ? ? ? B CH1 CH2 CCP4 ? 50.000 ? ? ? B CH1 HCH1 CCP4 ? 50.000 ? ? ? CH1 CH2 C CCP4 ? 70.000 ? ? ? CH1 CH2 C1 CCP4 ? 70.000 ? ? ? CH1 CH2 C2 CCP4 ? 70.000 ? ? ? CH1 CH2 CR5 CCP4 ? 70.000 ? ? ? CH1 CH2 CR16 CCP4 ? 70.000 ? ? ? CH1 CH2 CR6 CCP4 ? 70.000 ? ? ? CH1 CH2 CR66 CCP4 ? 70.000 ? ? ? CH1 CH2 CH1 CCP4 ? 45.000 ? ? ? CH2 CH2 C CCP4 ? 70.000 ? ? ? CH2 CH2 C1 CCP4 ? 70.000 ? ? ? CH2 CH2 C2 CCP4 ? 70.000 ? ? ? CH2 CH2 CR5 CCP4 ? 70.000 ? ? ? CH2 CH2 CR6 CCP4 ? 70.000 ? ? ? CR6 CH2 CR6 CCP4 ? 70.000 ? ? ? CH2 CH2 CH1 CCP4 ? 45.000 ? ? ? CH2 CH2 CH2 CCP4 ? 45.000 ? ? ? CH3 CH2 CR5 CCP4 ? 70.000 ? ? ? CH3 CH2 CH1 CCP4 ? 45.000 ? ? ? CH3 CH2 CH2 CCP4 ? 45.000 ? ? ? C1 CH2 CR6 CCP4 ? 70.000 ? ? ? C2 CH2 CR6 CCP4 ? 70.000 ? ? ? C CH2 CR6 CCP4 ? 70.000 ? ? ? C CH2 C CCP4 ? 70.000 ? ? ? C1 CH2 C CCP4 ? 70.000 ? ? ? C1 CH2 C1 CCP4 ? 70.000 ? ? ? C2 CH2 C CCP4 ? 70.000 ? ? ? C2 CH2 C1 CCP4 ? 70.000 ? ? ? C2 CH2 C2 CCP4 ? 70.000 ? ? ? CT CH2 C CCP4 ? 70.000 ? ? ? CT CH2 C1 CCP4 ? 70.000 ? ? ? CT CH2 C2 CCP4 ? 70.000 ? ? ? CT CH2 CR5 CCP4 70.000 109.470 ? ? ? CT CH2 CR6 CCP4 ? 70.000 ? ? ? CT CH2 CH1 CCP4 45.000 111.000 ? ? ? CT CH2 CH2 CCP4 ? 45.000 ? ? ? CT CH2 CH3 CCP4 ? 45.000 ? ? ? N CH2 CH2 CCP4 ? 65.000 ? ? ? N CH2 CH1 CCP4 ? 65.000 ? ? ? NC1 CH2 CH2 CCP4 ? 65.000 ? ? ? NH1 CH2 C CCP4 ? 70.000 ? ? ? NC3 CH2 C CCP4 ? 70.000 ? ? ? NH1 CH2 C1 CCP4 ? 70.000 ? ? ? NH1 CH2 C2 CCP4 ? 70.000 ? ? ? NH1 CH2 CH1 CCP4 ? 65.000 ? ? ? NH1 CH2 CH2 CCP4 ? 65.000 ? ? ? NH1 CH2 CH3 CCP4 ? 65.000 ? ? ? NC3 CH2 CH1 CCP4 ? 65.000 ? ? ? NC3 CH2 CH2 CCP4 ? 65.000 ? ? ? NC3 CH2 CH3 CCP4 ? 65.000 ? ? ? NH1 CH2 NH1 CCP4 ? 65.000 ? ? ? NC2 CH2 CH2 CCP4 ? 65.000 ? ? ? NH2 CH2 C CCP4 ? 70.000 ? ? ? NH2 CH2 C1 CCP4 ? 70.000 ? ? ? NH2 CH2 C2 CCP4 ? 70.000 ? ? ? NH2 CH2 CH2 CCP4 ? 65.000 ? ? ? NH2 CH2 CH1 CCP4 ? 65.000 ? ? ? NH2 CH2 NH1 CCP4 ? 65.000 ? ? ? NT3 CH2 C CCP4 ? 70.000 ? ? ? NT3 CH2 C1 CCP4 ? 70.000 ? ? ? NT3 CH2 C2 CCP4 ? 70.000 ? ? ? NT3 CH2 CH1 CCP4 ? 65.000 ? ? ? NT3 CH2 CH2 CCP4 ? 65.000 ? ? ? NT CH2 CH2 CCP4 ? 65.000 ? ? ? N CH2 CR6 CCP4 ? 65.000 ? ? ? NR6 CH2 CH1 CCP4 ? 65.000 ? ? ? NR6 CH2 CH2 CCP4 ? 65.000 ? ? ? NR6 CH2 CH3 CCP4 ? 65.000 ? ? ? O CH2 CH1 CCP4 ? 50.000 ? ? ? O CH2 CH2 CCP4 ? 50.000 ? ? ? O CH2 CH3 CCP4 ? 50.000 ? ? ? O2 CH2 CR6 CCP4 ? 50.000 ? ? ? OC2 CH2 CR6 CCP4 ? 50.000 ? ? ? O2 CH2 CH1 CCP4 ? 50.000 ? ? ? O2 CH2 CH2 CCP4 ? 50.000 ? ? ? O2 CH2 CH3 CCP4 ? 50.000 ? ? ? OH1 CH2 CH1 CCP4 ? 50.000 ? ? ? OH1 CH2 CH2 CCP4 ? 50.000 ? ? ? OH1 CH2 CH3 CCP4 ? 50.000 ? ? ? OH1 CH2 CT CCP4 ? 50.000 ? ? ? OH1 CH2 O CCP4 ? 50.000 ? ? ? OC2 CH2 CR15 CCP4 ? 50.000 ? ? ? OC2 CH2 CH1 CCP4 ? 50.000 ? ? ? OC2 CH2 CT CCP4 ? 50.000 ? ? ? OC2 CH2 CH2 CCP4 ? 50.000 ? ? ? SH1 CH2 CH2 CCP4 ? 50.000 ? ? ? S CH2 CR6 CCP4 ? 50.000 ? ? ? HCH2 CH2 C CCP4 ? 40.000 ? ? ? HCH2 CH2 C1 CCP4 ? 40.000 ? ? ? HCH2 CH2 C2 CCP4 ? 40.000 ? ? ? HCH2 CH2 CR15 CCP4 ? 40.000 ? ? ? HCH2 CH2 CR5 CCP4 ? 40.000 ? ? ? HCH2 CH2 CR16 CCP4 ? 40.000 ? ? ? HCH2 CH2 CR6 CCP4 ? 40.000 ? ? ? HCH2 CH2 CR66 CCP4 ? 40.000 ? ? ? HCH2 CH2 CH1 CCP4 40.000 109.470 ? ? ? HCH2 CH2 CH2 CCP4 ? 40.000 ? ? ? HCH2 CH2 CH3 CCP4 ? 40.000 ? ? ? HCH2 CH2 CT CCP4 ? 40.000 ? ? ? HCH2 CH2 N CCP4 ? 50.000 ? ? ? HCH2 CH2 NC1 CCP4 ? 50.000 ? ? ? HCH2 CH2 NH1 CCP4 ? 50.000 ? ? ? HCH2 CH2 NC2 CCP4 ? 40.000 ? ? ? HCH2 CH2 NH2 CCP4 ? 40.000 ? ? ? HCH2 CH2 NT3 CCP4 ? 50.000 ? ? ? HCH2 CH2 NT CCP4 ? 40.000 ? ? ? HCH2 CH2 NR6 CCP4 ? 40.000 ? ? ? HCH2 CH2 O CCP4 ? 40.000 ? ? ? HCH2 CH2 O2 CCP4 ? 40.000 ? ? ? HCH2 CH2 OH1 CCP4 ? 50.000 ? ? ? HCH2 CH2 OC2 CCP4 ? 50.000 ? ? ? HCH2 CH2 HCH2 CCP4 ? 40.000 ? ? ? S CH2 CH1 CCP4 ? 50.000 ? ? ? S CH2 CH2 CCP4 ? 50.000 ? ? ? S CH2 CT CCP4 ? 50.000 ? ? ? S CH2 HCH2 CCP4 ? 40.000 ? ? ? SH1 CH2 CH1 CCP4 ? 50.000 ? ? ? SH1 CH2 CT CCP4 ? 50.000 ? ? ? SH1 CH2 HCH2 CCP4 ? 40.000 ? ? ? HCH3 CH3 CSP CCP4 ? 70.000 ? ? ? HCH3 CH3 C CCP4 ? 70.000 ? ? ? HCH3 CH3 C1 CCP4 ? 70.000 ? ? ? HCH3 CH3 C2 CCP4 ? 70.000 ? ? ? HCH3 CH3 CR1 CCP4 ? 70.000 ? ? ? HCH3 CH3 CR5 CCP4 ? 70.000 ? ? ? HCH3 CH3 CR6 CCP4 ? 70.000 ? ? ? HCH3 CH3 CR16 CCP4 ? 70.000 ? ? ? HCH3 CH3 CH1 CCP4 ? 40.000 ? ? ? HCH3 CH3 CH2 CCP4 ? 40.000 ? ? ? HCH3 CH3 CT CCP4 ? 40.000 ? ? ? HCH3 CH3 N CCP4 ? 50.000 ? ? ? HCH3 CH3 NH1 CCP4 ? 50.000 ? ? ? HCH3 CH3 NT3 CCP4 ? 50.000 ? ? ? HCH3 CH3 NT CCP4 ? 50.000 ? ? ? HCH3 CH3 NR5 CCP4 ? 50.000 ? ? ? HCH3 CH3 NR6 CCP4 ? 50.000 ? ? ? HCH3 CH3 O CCP4 ? 65.000 ? ? ? HCH3 CH3 O2 CCP4 ? 65.000 ? ? ? HCH3 CH3 OH1 CCP4 ? 65.000 ? ? ? CH3 CH3 CH3 CCP4 ? 40.000 ? ? ? CH3 CH3 NH1 CCP4 ? 40.000 ? ? ? HCH3 CH3 HCH3 CCP4 ? 40.000 ? ? ? HCH3 CH3 CH3 CCP4 ? 40.000 ? ? ? S CH3 HCH3 CCP4 ? 40.000 ? ? ? CO CH3 HCH3 CCP4 ? 70.000 ? ? ? CH1 CT C CCP4 ? 70.000 ? ? ? CH1 CT C1 CCP4 ? 70.000 ? ? ? CH1 CT C2 CCP4 ? 70.000 ? ? ? CH1 CT CR5 CCP4 ? 70.000 ? ? ? CH1 CT CH1 CCP4 ? 45.000 ? ? ? CH2 CT C CCP4 ? 70.000 ? ? ? CH2 CT C1 CCP4 ? 70.000 ? ? ? CH2 CT C2 CCP4 ? 70.000 ? ? ? CH2 CT CR5 CCP4 ? 70.000 ? ? ? CH2 CT CH1 CCP4 ? 45.000 ? ? ? CH2 CT CH2 CCP4 ? 45.000 ? ? ? CH3 CT C CCP4 ? 70.000 ? ? ? CH3 CT C1 CCP4 ? 70.000 ? ? ? CH3 CT C2 CCP4 ? 70.000 ? ? ? CH3 CT CR5 CCP4 ? 70.000 ? ? ? CH3 CT CH1 CCP4 ? 45.000 ? ? ? CH3 CT CH2 CCP4 ? 45.000 ? ? ? CH3 CT CH3 CCP4 ? 45.000 ? ? ? CT CT CR5 CCP4 ? 70.000 ? ? ? CT CT C CCP4 ? 45.000 ? ? ? CT CT C1 CCP4 ? 45.000 ? ? ? CT CT C2 CCP4 ? 45.000 ? ? ? CT CT CH1 CCP4 ? 45.000 ? ? ? CT CT CH2 CCP4 ? 45.000 ? ? ? CT CT CH3 CCP4 ? 45.000 ? ? ? CT CT CT CCP4 ? 45.000 ? ? ? N CT C CCP4 ? 70.000 ? ? ? N CT C1 CCP4 ? 70.000 ? ? ? N CT C2 CCP4 ? 70.000 ? ? ? N CT CH1 CCP4 ? 70.000 ? ? ? N CT CH2 CCP4 ? 70.000 ? ? ? N CT CH3 CCP4 ? 70.000 ? ? ? N CT CT CCP4 ? 70.000 ? ? ? NH1 CT C CCP4 ? 70.000 ? ? ? NH1 CT C1 CCP4 ? 70.000 ? ? ? NH1 CT C2 CCP4 ? 70.000 ? ? ? NH1 CT CH1 CCP4 ? 65.000 ? ? ? NH1 CT CH2 CCP4 ? 65.000 ? ? ? NH1 CT CH3 CCP4 ? 65.000 ? ? ? NH1 CT CT CCP4 ? 65.000 ? ? ? NT3 CT C CCP4 ? 70.000 ? ? ? NT3 CT C1 CCP4 ? 70.000 ? ? ? NT3 CT C2 CCP4 ? 70.000 ? ? ? NT3 CT CH1 CCP4 ? 65.000 ? ? ? NT3 CT CH2 CCP4 ? 65.000 ? ? ? NT3 CT CH3 CCP4 ? 65.000 ? ? ? NT3 CT CT CCP4 ? 65.000 ? ? ? NPA CT CH1 CCP4 65.000 108.000 ? ? ? NPA CT CH2 CCP4 ? 65.000 ? ? ? NPA CT CH3 CCP4 ? 65.000 ? ? ? NPA CT CT CCP4 ? 65.000 ? ? ? NPB CT CH1 CCP4 ? 65.000 ? ? ? NPB CT CH2 CCP4 ? 65.000 ? ? ? NPB CT CH3 CCP4 ? 65.000 ? ? ? NPB CT CT CCP4 ? 65.000 ? ? ? O2 CT C CCP4 ? 65.000 ? ? ? O2 CT C1 CCP4 ? 65.000 ? ? ? O2 CT C2 CCP4 ? 65.000 ? ? ? O2 CT CH1 CCP4 ? 65.000 ? ? ? O2 CT CH2 CCP4 ? 65.000 ? ? ? O2 CT CH3 CCP4 ? 65.000 ? ? ? O2 CT CT CCP4 ? 65.000 ? ? ? O2 CT NR5 CCP4 ? 65.000 ? ? ? O2 CT NR6 CCP4 ? 65.000 ? ? ? OH1 CT C CCP4 ? 65.000 ? ? ? OH1 CT C1 CCP4 ? 65.000 ? ? ? OH1 CT C2 CCP4 ? 65.000 ? ? ? OH1 CT CT CCP4 ? 65.000 ? ? ? OH1 CT CH1 CCP4 ? 50.000 ? ? ? OH1 CT CH2 CCP4 ? 65.000 ? ? ? OH1 CT CH3 CCP4 ? 65.000 ? ? ? OH1 CT OH1 CCP4 ? 50.000 ? ? ? OH1 CT O2 CCP4 ? 50.000 ? ? ? F CT CT CCP4 ? 50.000 ? ? ? F CT C CCP4 ? 50.000 ? ? ? F CT C1 CCP4 ? 50.000 ? ? ? F CT C2 CCP4 ? 50.000 ? ? ? F CT CH1 CCP4 ? 50.000 ? ? ? F CT CH2 CCP4 ? 50.000 ? ? ? F CT CH3 CCP4 ? 50.000 ? ? ? F CT CR6 CCP4 ? 50.000 ? ? ? F CT F CCP4 50.000 109.470 ? ? ? NS NS NS CCP4 ? 60.000 ? ? ? CH1 N C CCP4 ? 80.000 ? ? ? CH2 N C CCP4 ? 80.000 ? ? ? CH3 N C CCP4 ? 80.000 ? ? ? CH1 N C1 CCP4 ? 80.000 ? ? ? CH2 N C1 CCP4 ? 80.000 ? ? ? CH3 N C1 CCP4 ? 80.000 ? ? ? CH1 N C2 CCP4 ? 80.000 ? ? ? CH2 N C2 CCP4 ? 80.000 ? ? ? CH3 N C2 CCP4 ? 80.000 ? ? ? CH1 N CT CCP4 ? 80.000 ? ? ? CH2 N CT CCP4 ? 80.000 ? ? ? CH3 N CT CCP4 ? 80.000 ? ? ? CH1 N CR6 CCP4 ? 80.000 ? ? ? CH2 N CR6 CCP4 ? 80.000 ? ? ? CH3 N CR6 CCP4 ? 80.000 ? ? ? CH2 N CH1 CCP4 ? 60.000 ? ? ? CH2 N CH2 CCP4 ? 60.000 ? ? ? CH3 N CH2 CCP4 ? 60.000 ? ? ? CH3 N CH3 CCP4 ? 60.000 ? ? ? CT N C CCP4 ? 80.000 ? ? ? CT N C1 CCP4 ? 80.000 ? ? ? CT N C2 CCP4 ? 80.000 ? ? ? OC N CR6 CCP4 ? 60.000 ? ? ? OC N OC CCP4 ? 60.000 ? ? ? O N CR6 CCP4 ? 60.000 ? ? ? O N O CCP4 ? 60.000 ? ? ? OH1 N CH3 CCP4 ? 60.000 ? ? ? CH2 NC1 C CCP4 ? 80.000 ? ? ? HNC1 NC1 C CCP4 ? 30.000 ? ? ? HNC1 NC1 CH2 CCP4 ? 35.000 ? ? ? CR5 NH1 C CCP4 ? 80.000 ? ? ? CH1 NH1 C CCP4 ? 80.000 ? ? ? CH1 NH1 CH1 CCP4 ? 80.000 ? ? ? CH2 NH1 C CCP4 ? 80.000 ? ? ? CH2 NH1 CH1 CCP4 ? 80.000 ? ? ? CH2 NH1 CH2 CCP4 ? 80.000 ? ? ? CH3 NH1 C CCP4 ? 80.000 ? ? ? CT NH1 C CCP4 ? 80.000 ? ? ? OH1 NH1 C CCP4 ? 60.000 ? ? ? HNH1 NH1 C CCP4 ? 30.000 ? ? ? HNH1 NH1 CR5 CCP4 ? 30.000 ? ? ? HNH1 NH1 CH1 CCP4 ? 35.000 ? ? ? HNH1 NH1 CH2 CCP4 ? 35.000 ? ? ? HNH1 NH1 CH3 CCP4 ? 35.000 ? ? ? HNH1 NH1 CT CCP4 ? 35.000 ? ? ? HNH1 NH1 OH1 CCP4 ? 30.000 ? ? ? CH2 NC2 CR6 CCP4 ? 60.000 ? ? ? CH2 NC2 CH2 CCP4 ? 60.000 ? ? ? HNC1 NC2 CH2 CCP4 ? 35.000 ? ? ? HNC2 NC2 C CCP4 ? 35.000 ? ? ? HNC2 NC2 CR6 CCP4 ? 40.000 ? ? ? HNC2 NC2 CH2 CCP4 ? 40.000 ? ? ? HNC2 NC2 HNC2 CCP4 ? 40.000 ? ? ? CH2 NH2 CH1 CCP4 ? 80.000 ? ? ? CR6 NH2 C CCP4 ? 80.000 ? ? ? HNH2 NH2 C CCP4 ? 30.000 ? ? ? HNH2 NH2 CR6 CCP4 ? 30.000 ? ? ? HNH2 NH2 CR66 CCP4 ? 30.000 ? ? ? HNH2 NH2 CH1 CCP4 ? 30.000 ? ? ? HNH2 NH2 CH2 CCP4 ? 30.000 ? ? ? HNH2 NH2 HNH2 CCP4 ? 40.000 ? ? ? HNH3 NH3 HNH3 CCP4 ? 40.000 ? ? ? CH2 NT3 CR6 CCP4 ? 40.000 ? ? ? CH3 NT3 CH2 CCP4 ? 40.000 ? ? ? CH3 NT3 CH3 CCP4 ? 40.000 ? ? ? OH1 NT3 CH3 CCP4 ? 40.000 ? ? ? HNT3 NT3 CH1 CCP4 ? 35.000 ? ? ? HNT3 NT3 CH2 CCP4 ? 35.000 ? ? ? HNT3 NT3 CT CCP4 ? 35.000 ? ? ? HNT3 NT3 C CCP4 ? 35.000 ? ? ? HNT3 NT3 HNT3 CCP4 ? 40.000 ? ? ? CH2 NT CH1 CCP4 ? 40.000 ? ? ? CH2 NT CH2 CCP4 ? 40.000 ? ? ? CH3 NT CH1 CCP4 ? 70.000 ? ? ? CH3 NT CH2 CCP4 ? 40.000 ? ? ? CH3 NT CH3 CCP4 ? 70.000 ? ? ? C NT C CCP4 ? 70.000 ? ? ? C NT C1 CCP4 ? 70.000 ? ? ? C NT CH1 CCP4 ? 70.000 ? ? ? C NT CH2 CCP4 ? 40.000 ? ? ? C NT CH3 CCP4 ? 70.000 ? ? ? C1 NT C CCP4 ? 70.000 ? ? ? C1 NT C1 CCP4 ? 70.000 ? ? ? C1 NT CH1 CCP4 ? 70.000 ? ? ? C1 NT CH2 CCP4 ? 40.000 ? ? ? C1 NT CH3 CCP4 ? 70.000 ? ? ? OH1 NT CH3 CCP4 ? 70.000 ? ? ? CR5 NPA CR5 CCP4 ? 70.000 ? ? ? CH1 NPA CR5 CCP4 ? 70.000 ? ? ? CT NPA CR5 CCP4 ? 70.000 ? ? ? FE NPA CR5 CCP4 ? 50.000 ? ? ? MG NPA CR5 CCP4 ? 50.000 ? ? ? CO NPA CR5 CCP4 ? 50.000 ? ? ? CO NPA CH1 CCP4 ? 50.000 ? ? ? CO NPA CT CCP4 ? 50.000 ? ? ? CR5 NPB CR5 CCP4 ? 70.000 ? ? ? CH1 NPB CR5 CCP4 ? 70.000 ? ? ? CT NPB CR5 CCP4 ? 70.000 ? ? ? FE NPB CR5 CCP4 ? 50.000 ? ? ? MG NPB CR5 CCP4 ? 50.000 ? ? ? CO NPB CR5 CCP4 ? 50.000 ? ? ? CO NPB CH1 CCP4 ? 50.000 ? ? ? CO NPB CT CCP4 ? 50.000 ? ? ? CR15 NR5 CR15 CCP4 ? 70.000 ? ? ? CR5 NR5 CR15 CCP4 ? 70.000 ? ? ? CR56 NR5 CR15 CCP4 ? 70.000 ? ? ? CR56 NR5 CR5 CCP4 ? 70.000 ? ? ? CR6 NR5 CR15 CCP4 ? 70.000 ? ? ? CR6 NR5 CR6 CCP4 ? 70.000 ? ? ? CH1 NR5 CR5 CCP4 ? 70.000 ? ? ? CH1 NR5 CR15 CCP4 ? 70.000 ? ? ? CH1 NR5 CRD5 CCP4 ? 70.000 ? ? ? CH1 NR5 CR56 CCP4 ? 70.000 ? ? ? CH2 NR5 CR5 CCP4 ? 70.000 ? ? ? CH2 NR5 CR15 CCP4 ? 70.000 ? ? ? CH2 NR5 CRD5 CCP4 ? 70.000 ? ? ? CH2 NR5 CR56 CCP4 ? 70.000 ? ? ? CH3 NR5 CR5 CCP4 ? 70.000 ? ? ? CH3 NR5 CR15 CCP4 ? 70.000 ? ? ? CH3 NR5 CRD5 CCP4 ? 70.000 ? ? ? CH3 NR5 CR56 CCP4 ? 70.000 ? ? ? CR15 NR15 CR15 CCP4 ? 60.000 ? ? ? CR5 NR15 CR15 CCP4 ? 60.000 ? ? ? CR5 NR15 CR5 CCP4 ? 60.000 ? ? ? CR56 NR15 CR15 CCP4 ? 60.000 ? ? ? CR56 NR15 CR5 CCP4 ? 60.000 ? ? ? O2 NR15 CR5 CCP4 ? 60.000 ? ? ? HNR5 NR15 CR15 CCP4 ? 30.000 ? ? ? HNR5 NR15 CR5 CCP4 ? 30.000 ? ? ? HNR5 NR15 CR56 CCP4 ? 30.000 ? ? ? CR15 NRD5 CR15 CCP4 ? 70.000 ? ? ? CR5 NRD5 CR15 CCP4 ? 70.000 ? ? ? HNR5 NRD5 CR15 CCP4 ? 30.000 ? ? ? CR56 NRD5 CR15 CCP4 ? 70.000 ? ? ? CR56 NRD5 CR5 CCP4 ? 70.000 ? ? ? CR16 NRD5 CR56 CCP4 ? 70.000 ? ? ? FE NRD5 CR15 CCP4 ? 30.000 ? ? ? ZN NRD5 CR15 CCP4 ? 65.000 ? ? ? CO NRD5 CR15 CCP4 ? 30.000 ? ? ? CO NRD5 CR56 CCP4 ? 30.000 ? ? ? CR56 NR56 CR6 CCP4 ? 70.000 ? ? ? CR56 NR56 CR16 CCP4 ? 70.000 ? ? ? CR56 NR56 CR5 CCP4 ? 70.000 ? ? ? CR56 NR56 CR15 CCP4 ? 70.000 ? ? ? CR6 NR56 CR5 CCP4 ? 70.000 ? ? ? CR16 NR56 CR5 CCP4 ? 70.000 ? ? ? CR6 NR56 CR15 CCP4 ? 70.000 ? ? ? CR16 NR56 CR15 CCP4 ? 70.000 ? ? ? CR6 NR6 CR6 CCP4 ? 70.000 ? ? ? CR6 NR6 CR16 CCP4 ? 70.000 ? ? ? CR6 NR6 CR66 CCP4 ? 70.000 ? ? ? CR6 NR6 CR56 CCP4 ? 70.000 ? ? ? CR16 NR6 CR16 CCP4 ? 70.000 ? ? ? CR16 NR6 CR66 CCP4 ? 70.000 ? ? ? CR16 NR6 CR56 CCP4 ? 70.000 ? ? ? CR66 NR6 CR66 CCP4 ? 70.000 ? ? ? CR66 NR6 CR56 CCP4 ? 70.000 ? ? ? CR56 NR6 CR56 CCP4 ? 70.000 ? ? ? CH1 NR6 CR6 CCP4 ? 70.000 ? ? ? CH1 NR6 CR16 CCP4 ? 70.000 ? ? ? CH1 NR6 CR56 CCP4 ? 70.000 ? ? ? CH1 NR6 CR66 CCP4 ? 70.000 ? ? ? CH2 NR6 CR6 CCP4 ? 70.000 ? ? ? CH2 NR6 CR16 CCP4 ? 70.000 ? ? ? CH2 NR6 CR66 CCP4 ? 70.000 ? ? ? CH2 NR6 CR56 CCP4 ? 70.000 ? ? ? CH3 NR6 CR6 CCP4 ? 70.000 ? ? ? CH3 NR6 CR16 CCP4 ? 70.000 ? ? ? CH3 NR6 CR66 CCP4 ? 70.000 ? ? ? CH3 NR6 CR56 CCP4 ? 70.000 ? ? ? CR6 NR16 CR6 CCP4 ? 70.000 ? ? ? CR16 NR16 CR6 CCP4 ? 70.000 ? ? ? CR66 NR16 CR6 CCP4 ? 70.000 ? ? ? CR56 NR16 CR6 CCP4 ? 70.000 ? ? ? CR16 NR16 CR16 CCP4 ? 70.000 ? ? ? CR66 NR16 CR16 CCP4 ? 70.000 ? ? ? CR56 NR16 CR16 CCP4 ? 70.000 ? ? ? HNR6 NR16 CR56 CCP4 ? 30.000 ? ? ? HNR6 NR16 CR16 CCP4 ? 30.000 ? ? ? HNR6 NR16 CR6 CCP4 ? 30.000 ? ? ? HNR6 NR16 CR66 CCP4 ? 30.000 ? ? ? CR16 NRD6 CR56 CCP4 ? 70.000 ? ? ? CR6 NRD6 CR56 CCP4 ? 70.000 ? ? ? CR6 NRD6 CR16 CCP4 ? 70.000 ? ? ? CR6 NRD6 CR6 CCP4 ? 70.000 ? ? ? CR16 NRD6 CR16 CCP4 ? 70.000 ? ? ? CR66 NRD6 CR6 CCP4 ? 70.000 ? ? ? CR66 NRD6 CR16 CCP4 ? 70.000 ? ? ? CR66 NRD6 CR66 CCP4 ? 70.000 ? ? ? CR15 O CR15 CCP4 ? 100.000 ? ? ? CH1 O CH1 CCP4 ? 100.000 ? ? ? CH2 O C CCP4 ? 100.000 ? ? ? CH2 O CH1 CCP4 ? 100.000 ? ? ? CH3 O C CCP4 ? 100.000 ? ? ? FE O FE CCP4 ? 100.000 ? ? ? CR5 O2 CR15 CCP4 ? 100.000 ? ? ? CH1 O2 CH1 CCP4 ? 100.000 ? ? ? CH2 O2 CH2 CCP4 ? 100.000 ? ? ? CH1 O2 CH2 CCP4 ? 100.000 ? ? ? CH3 O2 CH2 CCP4 ? 100.000 ? ? ? CH3 O2 CH1 CCP4 ? 100.000 ? ? ? CT O2 CH2 CCP4 ? 100.000 ? ? ? CT O2 CH1 CCP4 ? 100.000 ? ? ? C O2 C CCP4 ? 100.000 ? ? ? C1 O2 C CCP4 ? 100.000 ? ? ? CH1 O2 C CCP4 ? 100.000 ? ? ? CH3 O2 C CCP4 ? 100.000 ? ? ? CH2 O2 CR6 CCP4 ? 100.000 ? ? ? CH3 O2 CR6 CCP4 ? 100.000 ? ? ? CR6 O2 CR6 CCP4 ? 100.000 ? ? ? CR6 O2 CR16 CCP4 ? 100.000 ? ? ? CR16 O2 CR16 CCP4 ? 100.000 ? ? ? CR66 O2 CR66 CCP4 ? 100.000 ? ? ? CR6 O2 CR66 CCP4 ? 100.000 ? ? ? CR16 O2 CR66 CCP4 ? 100.000 ? ? ? NR15 O2 CR5 CCP4 ? 100.000 ? ? ? OH1 O2 CH1 CCP4 ? 100.000 ? ? ? HOH1 OH1 C CCP4 ? 50.000 ? ? ? HOH1 OH1 CR15 CCP4 ? 50.000 ? ? ? HOH1 OH1 CR6 CCP4 ? 50.000 ? ? ? HOH1 OH1 CR66 CCP4 ? 50.000 ? ? ? HOH1 OH1 CH1 CCP4 ? 35.000 ? ? ? HOH1 OH1 CH2 CCP4 ? 35.000 ? ? ? HOH1 OH1 CH3 CCP4 ? 35.000 ? ? ? HOH1 OH1 CT CCP4 ? 35.000 ? ? ? HOH1 OH1 NH1 CCP4 ? 35.000 ? ? ? HOH1 OH1 NT3 CCP4 ? 35.000 ? ? ? HOH1 OH1 NT CCP4 ? 35.000 ? ? ? HOH1 OH1 N CCP4 ? 35.000 ? ? ? HOH2 OH2 HOH2 CCP4 ? 55.000 ? ? ? HOHA OHA HOHA CCP4 ? 55.000 ? ? ? HOHB OHB HOHB CCP4 ? 55.000 ? ? ? HOHC OHC HOHC CCP4 ? 55.000 ? ? ? P OC2 CR15 CCP4 ? 100.000 ? ? ? P OC2 CH1 CCP4 ? 100.000 ? ? ? P OC2 CH2 CCP4 ? 100.000 ? ? ? P OC2 P CCP4 ? 100.000 ? ? ? P O2 CR15 CCP4 ? 100.000 ? ? ? P O2 CH1 CCP4 ? 100.000 ? ? ? P O2 CH2 CCP4 ? 100.000 ? ? ? P O2 P CCP4 ? 100.000 ? ? ? P OP CH1 CCP4 ? 100.000 ? ? ? O2 P O2 CCP4 ? 45.000 ? ? ? OP P O2 CCP4 ? 100.000 ? ? ? OC2 P OC2 CCP4 ? 45.000 ? ? ? OP P OC2 CCP4 ? 100.000 ? ? ? OP P OP CCP4 ? 140.000 ? ? ? CR6 S CR6 CCP4 ? 50.000 ? ? ? CH3 S CH2 CCP4 ? 50.000 ? ? ? CH3 S CH3 CCP4 ? 50.000 ? ? ? OS S CR6 CCP4 ? 100.000 ? ? ? OS S OS CCP4 ? 140.000 ? ? ? OS S CH2 CCP4 ? 140.000 ? ? ? O S CH3 CCP4 ? 100.000 ? ? ? S S CH2 CCP4 ? 50.000 ? ? ? HSH1 SH1 CH2 CCP4 ? 35.000 ? ? ? HSH1 SH1 CSP CCP4 ? 35.000 ? ? ? NPA FE NPA CCP4 ? 50.000 ? ? ? NPB FE NPA CCP4 ? 50.000 ? ? ? NPB FE NPB CCP4 ? 50.000 ? ? ? NRD5 FE NPA CCP4 ? 50.000 ? ? ? NRD5 FE NPB CCP4 ? 50.000 ? ? ? NPA MG NPA CCP4 ? 50.000 ? ? ? NPB MG NPA CCP4 ? 50.000 ? ? ? NPB MG NPB CCP4 ? 50.000 ? ? ? OB B CH1 CCP4 ? 50.000 ? ? ? OB B OB CCP4 ? 50.000 ? ? ? NPA CO C CCP4 ? 50.000 ? ? ? NPB CO C CCP4 ? 50.000 ? ? ? NPA CO CH3 CCP4 ? 50.000 ? ? ? NPA CO NPA CCP4 ? 50.000 ? ? ? NPB CO CH3 CCP4 ? 50.000 ? ? ? NPB CO NPA CCP4 ? 50.000 ? ? ? NPB CO NPB CCP4 ? 50.000 ? ? ? NRD5 CO NPA CCP4 ? 50.000 ? ? ? NRD5 CO NPB CCP4 ? 50.000 ? ? ? NRD5 ZN NRD5 CCP4 ? 50.000 ? ? ? OHA MG OHA CCP4 ? 50.000 ? ? ? OHB MG OHB CCP4 ? 50.000 ? ? ? OHC MG OHC CCP4 ? 50.000 ? ? ? OHA MG OHB CCP4 ? 50.000 ? ? ? OHA MG OHC CCP4 ? 50.000 ? ? ? OHB MG OHA CCP4 ? 50.000 ? ? ? OHB MG OHC CCP4 ? 50.000 ? ? ? OHC MG OHA CCP4 ? 50.000 ? ? ? OHC MG OHB CCP4 ? 50.000 ? ? ? MG OHA HOHA CCP4 ? 50.000 ? ? ? MG OHB HOHB CCP4 ? 50.000 ? ? ? MG OHC HOHC CCP4 ? 50.000 ? ? ? ? B ? CCP4 ? 120.000 ? ? ? ? F ? CCP4 ? ? ? ? ? ? NA ? CCP4 ? 90.000 ? ? ? ? MG ? CCP4 ? 90.000 ? ? ? ? CL ? CCP4 ? 120.000 ? ? ? ? CA ? CCP4 ? 90.000 ? ? ? ? V ? CCP4 ? ? ? ? ? ? MN ? CCP4 ? 90.000 ? ? ? ? FE ? CCP4 ? 90.000 ? ? ? ? CO ? CCP4 ? 90.000 ? ? ? ? CU ? CCP4 ? 90.000 ? ? ? ? ZN ? CCP4 ? 109.500 ? ? ? ? BR ? CCP4 ? ? ? ? ? ? CD ? CCP4 ? ? ? ? ? ? I ? CCP4 ? ? ? ? ? ? PB ? CCP4 ? ? ? ? ? ? HG ? CCP4 ? ? ? ? ? ? U ? CCP4 ? ? ? ? ? ? W ? CCP4 ? ? ? ? ? ? Y ? CCP4 ? ? ? ? ? ? K ? CCP4 ? 90.000 ? ? ? ? SI ? CCP4 ? 109.500 ? ? ? ? AL ? CCP4 ? ? ? ? ? ? GD ? CCP4 ? ? ? ? ? ? NI ? CCP4 ? 90.000 ? ? ? ? SR ? CCP4 ? ? ? ? ? ? IN ? CCP4 ? ? ? ? ? ? HO ? CCP4 ? ? ? ? ? ? YB ? CCP4 ? 90.000 ? ? ? ? TE ? CCP4 ? 90.000 ? ? ? ? LI ? CCP4 ? 90.000 ? ? ? ? RB ? CCP4 ? 90.000 ? ? ? ? BA ? CCP4 ? ? ? ? ? ? CS ? CCP4 ? ? ? ? ? ? SM ? CCP4 ? ? ? ? ? ? TL ? CCP4 ? ? ? ? ? ? PT ? CCP4 ? 90.000 ? ? ? ? BE ? CCP4 ? 120.000 ? ? ? ? SE ? CCP4 ? 90.000 ? ? ? ? CSP ? CCP4 ? 180.000 ? ? ? ? C ? CCP4 ? 120.000 ? ? ? ? C1 ? CCP4 ? 120.000 ? ? ? ? C2 ? CCP4 ? 120.000 ? ? ? ? CR1 ? CCP4 ? 120.000 ? ? ? ? CR2 ? CCP4 ? 120.000 ? ? ? ? CR1H ? CCP4 ? 120.000 ? ? ? ? CR15 ? CCP4 ? 108.000 ? ? ? ? CR5 ? CCP4 ? 108.000 ? ? ? ? CR56 ? CCP4 ? 120.000 ? ? ? ? CR55 ? CCP4 ? 108.000 ? ? ? ? CR16 ? CCP4 ? 120.000 ? ? ? ? CR6 ? CCP4 ? 120.000 ? ? ? ? CR66 ? CCP4 ? 120.000 ? ? ? ? CH1 ? CCP4 ? 109.500 ? ? ? ? CH2 ? CCP4 ? 109.500 ? ? ? ? CH3 ? CCP4 ? 109.500 ? ? ? ? CT ? CCP4 ? 109.500 ? ? ? ? NS ? CCP4 ? 180.000 ? ? ? ? N ? CCP4 ? 120.000 ? ? ? ? NC1 ? CCP4 ? 120.000 ? ? ? ? NH1 ? CCP4 ? 120.000 ? ? ? ? NC2 ? CCP4 ? 120.000 ? ? ? ? NH2 ? CCP4 ? 120.000 ? ? ? ? NC3 ? CCP4 ? 120.000 ? ? ? ? NT ? CCP4 ? 109.500 ? ? ? ? NT1 ? CCP4 ? 109.500 ? ? ? ? NT2 ? CCP4 ? 109.500 ? ? ? ? NT3 ? CCP4 ? 109.500 ? ? ? ? NPA ? CCP4 ? 120.000 ? ? ? ? NPB ? CCP4 ? 120.000 ? ? ? ? NR5 ? CCP4 ? 108.000 ? ? ? ? NR15 ? CCP4 ? 108.000 ? ? ? ? NRD5 ? CCP4 ? 108.000 ? ? ? ? NR56 ? CCP4 ? 120.000 ? ? ? ? NR6 ? CCP4 ? 120.000 ? ? ? ? NR66 ? CCP4 ? 120.000 ? ? ? ? NR16 ? CCP4 ? 120.000 ? ? ? ? NRD6 ? CCP4 ? 120.000 ? ? ? ? OS ? CCP4 ? 120.000 ? ? ? ? O ? CCP4 ? 120.000 ? ? ? ? O2 ? CCP4 ? 120.000 ? ? ? ? OH1 ? CCP4 ? 120.000 ? ? ? ? OH2 ? CCP4 ? 120.000 ? ? ? ? OHA ? CCP4 ? 120.000 ? ? ? ? OHB ? CCP4 ? 120.000 ? ? ? ? OHC ? CCP4 ? 120.000 ? ? ? ? OC2 ? CCP4 ? 120.000 ? ? ? ? OC ? CCP4 ? 120.000 ? ? ? ? OP ? CCP4 ? 120.000 ? ? ? ? OB ? CCP4 ? 120.000 ? ? ? ? P ? CCP4 ? 109.500 ? ? ? ? PS ? CCP4 ? 109.500 ? ? ? ? S ? CCP4 ? 90.000 ? ? ? ? SH1 ? CCP4 ? 109.500 ? ? ? ? MO ? CCP4 ? 90.000 ? ? ? ? H ? CCP4 ? 109.500 ? ? ? HW OW HW AMBER 100. 104.52 ? ? 'TIP3P water' HW HW OW AMBER 0. 127.74 ? ? '(found in crystallographic water with 3 bonds)' CB C NA AMBER 70.0 111.30 ? ? 'NA' CB C O AMBER 80.0 128.80 ? ? ? CM C NA AMBER 70.0 114.10 ? ? ? CM C O AMBER 80.0 125.30 ? ? ? CT C O AMBER 80.0 120.40 ? ? ? CT C O2 AMBER 70.0 117.00 ? ? ? CT C OH AMBER 70.0 117.00 ? ? ? N* C NA AMBER 70.0 115.40 ? ? ? N* C NC AMBER 70.0 118.60 ? ? ? N* C O AMBER 80.0 120.90 ? ? ? NA C O AMBER 80.0 120.60 ? ? ? NC C O AMBER 80.0 122.50 ? ? ? CT C N AMBER 70.0 116.60 ? ? 'AA general' N C O AMBER 80.0 122.90 ? ? 'AA general' O C O AMBER 80.0 126.00 ? ? 'AA COO terminal residues' O2 C O2 AMBER 80.0 126.00 ? ? 'AA GLU (SCH JPC 79,2379)' O C OH AMBER 80.0 126.00 ? ? ? CA C CA AMBER 63.0 120.00 ? ? 'changed from 85.0 bsd on C6H6 nmodes; AA tyr' CA C OH AMBER 70.0 120.00 ? ? 'AA tyr' C CA CA AMBER 63.0 120.00 ? ? 'changed from 85.0 bsd on C6H6 nmodes' CA CA CA AMBER 63.0 120.00 ? ? 'changed from 85.0 bsd on C6H6 nmodes' CA CA CB AMBER 63.0 120.00 ? ? 'changed from 85.0 bsd on C6H6 nmodes' CA CA CT AMBER 70.0 120.00 ? ? ? CA CA HA AMBER 35.0 120.00 ? ? ? CA CA H4 AMBER 35.0 120.00 ? ? ? CB CA HA AMBER 35.0 120.00 ? ? ? CB CA H4 AMBER 35.0 120.00 ? ? ? CB CA N2 AMBER 70.0 123.50 ? ? ? CB CA NC AMBER 70.0 117.30 ? ? ? CM CA N2 AMBER 70.0 120.10 ? ? ? CM CA NC AMBER 70.0 121.50 ? ? ? N2 CA NA AMBER 70.0 116.00 ? ? ? N2 CA NC AMBER 70.0 119.30 ? ? ? NA CA NC AMBER 70.0 123.30 ? ? ? C CA HA AMBER 35.0 120.00 ? ? 'AA tyr' N2 CA N2 AMBER 70.0 120.00 ? ? 'AA arg' CN CA HA AMBER 35.0 120.00 ? ? 'AA trp' CA CA CN AMBER 63.0 120.00 ? ? 'changed from 85.0 bsd on C6H6 nmodes; AA trp' C CB CB AMBER 63.0 119.20 ? ? 'changed from 85.0 bsd on C6H6 nmodes; NA gua' C CB NB AMBER 70.0 130.00 ? ? ? CA CB CB AMBER 63.0 117.30 ? ? 'changed from 85.0 bsd on C6H6 nmodes; NA ade' CA CB NB AMBER 70.0 132.40 ? ? ? CB CB N* AMBER 70.0 106.20 ? ? ? CB CB NB AMBER 70.0 110.40 ? ? ? CB CB NC AMBER 70.0 127.70 ? ? ? N* CB NC AMBER 70.0 126.20 ? ? ? C* CB CA AMBER 63.0 134.90 ? ? 'changed from 85.0 bsd on C6H6 nmodes; AA trp' C* CB CN AMBER 63.0 108.80 ? ? 'changed from 85.0 bsd on C6H6 nmodes; AA trp' CA CB CN AMBER 63.0 116.20 ? ? 'changed from 85.0 bsd on C6H6 nmodes; AA trp' H5 CK N* AMBER 35.0 123.05 ? ? ? H5 CK NB AMBER 35.0 123.05 ? ? ? N* CK NB AMBER 70.0 113.90 ? ? ? C CM CM AMBER 63.0 120.70 ? ? 'changed from 85.0 bsd on C6H6 nmodes; NA thy' C CM CT AMBER 70.0 119.70 ? ? ? C CM HA AMBER 35.0 119.70 ? ? ? C CM H4 AMBER 35.0 119.70 ? ? ? CA CM CM AMBER 63.0 117.00 ? ? 'changed from 85.0 bsd on C6H6 nmodes; NA cyt' CA CM HA AMBER 35.0 123.30 ? ? ? CA CM H4 AMBER 35.0 123.30 ? ? ? CM CM CT AMBER 70.0 119.70 ? ? ? CM CM HA AMBER 35.0 119.70 ? ? ? CM CM H4 AMBER 35.0 119.70 ? ? ? CM CM N* AMBER 70.0 121.20 ? ? ? H4 CM N* AMBER 35.0 119.10 ? ? ? H5 CQ NC AMBER 35.0 115.45 ? ? ? NC CQ NC AMBER 70.0 129.10 ? ? ? CM CT HC AMBER 50.0 109.50 ? ? 'changed based on NMA nmodes' CT CT CT AMBER 40.0 109.50 ? ? ? CT CT HC AMBER 50.0 109.50 ? ? 'changed based on NMA nmodes' CT CT H1 AMBER 50.0 109.50 ? ? 'changed based on NMA nmodes' CT CT H2 AMBER 50.0 109.50 ? ? 'changed based on NMA nmodes' CT CT HP AMBER 50.0 109.50 ? ? 'changed based on NMA nmodes' CT CT N* AMBER 50.0 109.50 ? ? ? CT CT OH AMBER 50.0 109.50 ? ? ? CT CT OS AMBER 50.0 109.50 ? ? ? HC CT HC AMBER 35.0 109.50 ? ? ? H1 CT H1 AMBER 35.0 109.50 ? ? ? HP CT HP AMBER 35.0 109.50 ? ? 'AA lys, ch3nh4+' H2 CT N* AMBER 50.0 109.50 ? ? 'changed based on NMA nmodes' H1 CT N* AMBER 50.0 109.50 ? ? 'changed based on NMA nmodes' H1 CT OH AMBER 50.0 109.50 ? ? 'changed based on NMA nmodes' H1 CT OS AMBER 50.0 109.50 ? ? 'changed based on NMA nmodes' H2 CT OS AMBER 50.0 109.50 ? ? 'changed based on NMA nmodes' N* CT OS AMBER 50.0 109.50 ? ? ? H1 CT N AMBER 50.0 109.50 ? ? 'AA general changed based on NMA nmodes' C CT H1 AMBER 50.0 109.50 ? ? 'AA general changed based on NMA nmodes' C CT HP AMBER 50.0 109.50 ? ? 'AA zwitterion changed based on NMA nmodes' H1 CT S AMBER 50.0 109.50 ? ? 'AA cys changed based on NMA nmodes' H1 CT SH AMBER 50.0 109.50 ? ? 'AA cyx changed based on NMA nmodes' CT CT S AMBER 50.0 114.70 ? ? 'AA cyx (SCHERAGA JPC 79,1428)' CT CT SH AMBER 50.0 108.60 ? ? 'AA cys' H2 CT H2 AMBER 35.0 109.50 ? ? 'AA lys' H1 CT N2 AMBER 50.0 109.50 ? ? 'AA arg changed based on NMA nmodes' HP CT N3 AMBER 50.0 109.50 ? ? 'AA lys, ch3nh3+, changed based on NMA nmodes' CA CT CT AMBER 63.0 114.00 ? ? 'AA phe tyr (SCH JPC 79,2379)' C CT HC AMBER 50.0 109.50 ? ? 'AA gln changed based on NMA nmodes' C CT N AMBER 63.0 110.10 ? ? 'AA general' CT CT N2 AMBER 80.0 111.20 ? ? 'AA arg (JCP 76, 1439)' CT CT N AMBER 80.0 109.70 ? ? 'AA ala, general (JACS 94, 2657)' C CT CT AMBER 63.0 111.10 ? ? 'AA general' CA CT HC AMBER 50.0 109.50 ? ? 'AA tyr changed based on NMA nmodes' CT CT N3 AMBER 80.0 111.20 ? ? 'AA lys (JCP 76, 1439)' CC CT CT AMBER 63.0 113.10 ? ? 'AA his' CC CT HC AMBER 50.0 109.50 ? ? 'AA his changed based on NMA nmodes' C CT N3 AMBER 80.0 111.20 ? ? 'AA amino terminal residues' C* CT CT AMBER 63.0 115.60 ? ? 'AA trp' C* CT HC AMBER 50.0 109.50 ? ? 'AA trp changed based on NMA nmodes' CT CC NA AMBER 70.0 120.00 ? ? 'AA his' CT CC CV AMBER 70.0 120.00 ? ? 'AA his' CT CC NB AMBER 70.0 120.00 ? ? 'AA his' CV CC NA AMBER 70.0 120.00 ? ? 'AA his' CW CC NA AMBER 70.0 120.00 ? ? 'AA his' CW CC NB AMBER 70.0 120.00 ? ? 'AA his' CT CC CW AMBER 70.0 120.00 ? ? 'AA his' H5 CR NA AMBER 35.0 120.00 ? ? 'AA his' H5 CR NB AMBER 35.0 120.00 ? ? 'AA his' NA CR NA AMBER 70.0 120.00 ? ? 'AA his' NA CR NB AMBER 70.0 120.00 ? ? 'AA his' CC CV H4 AMBER 35.0 120.00 ? ? 'AA his' CC CV NB AMBER 70.0 120.00 ? ? 'AA his' H4 CV NB AMBER 35.0 120.00 ? ? 'AA his' CC CW H4 AMBER 35.0 120.00 ? ? 'AA his' CC CW NA AMBER 70.0 120.00 ? ? 'AA his' H4 CW NA AMBER 35.0 120.00 ? ? 'AA his' C* CW H4 AMBER 35.0 120.00 ? ? 'AA trp' C* CW NA AMBER 70.0 108.70 ? ? 'AA trp' CT C* CW AMBER 70.0 125.00 ? ? 'AA trp' CB C* CT AMBER 70.0 128.60 ? ? 'AA trp' CB C* CW AMBER 63.0 106.40 ? ? 'changed from 85.0 bsd on C6H6 nmodes; AA trp' CA CN NA AMBER 70.0 132.80 ? ? 'AA trp' CB CN NA AMBER 70.0 104.40 ? ? 'AA trp' CA CN CB AMBER 63.0 122.70 ? ? 'changed from 85.0 bsd on C6H6 nmodes; AA trp' C N CT AMBER 50.0 121.90 ? ? 'AA general' C N H AMBER 30.0 120.00 ? ? 'AA general, gln, asn,changed based on NMA nmodes' CT N H AMBER 30.0 118.04 ? ? 'AA general, changed based on NMA nmodes' CT N CT AMBER 50.0 118.00 ? ? 'AA pro (DETAR JACS 99,1232)' H N H AMBER 35.0 120.00 ? ? 'ade,cyt,gua,gln,asn **' C N* CM AMBER 70.0 121.60 ? ? ? C N* CT AMBER 70.0 117.60 ? ? ? C N* H AMBER 30.0 119.20 ? ? 'changed based on NMA nmodes' CB N* CK AMBER 70.0 105.40 ? ? ? CB N* CT AMBER 70.0 125.80 ? ? ? CB N* H AMBER 30.0 125.80 ? ? 'for unmethylated n.a. bases,chngd bsd NMA nmodes' CK N* CT AMBER 70.0 128.80 ? ? ? CK N* H AMBER 30.0 128.80 ? ? 'for unmethylated n.a. bases,chngd bsd NMA nmodes' CM N* CT AMBER 70.0 121.20 ? ? ? CM N* H AMBER 30.0 121.20 ? ? 'for unmethylated n.a. bases,chngd bsd NMA nmodes' CA N2 H AMBER 35.0 120.00 ? ? ? H N2 H AMBER 35.0 120.00 ? ? ? CT N2 H AMBER 35.0 118.40 ? ? 'AA arg' CA N2 CT AMBER 50.0 123.20 ? ? 'AA arg' CT N3 H AMBER 50.0 109.50 ? ? 'AA lys, changed based on NMA nmodes' CT N3 CT AMBER 50.0 109.50 ? ? 'AA pro/nt' H N3 H AMBER 35.0 109.50 ? ? 'AA lys, AA(end)' C NA C AMBER 70.0 126.40 ? ? ? C NA CA AMBER 70.0 125.20 ? ? ? C NA H AMBER 30.0 116.80 ? ? 'changed based on NMA nmodes' CA NA H AMBER 30.0 118.00 ? ? 'changed based on NMA nmodes' CC NA CR AMBER 70.0 120.00 ? ? 'AA his' CC NA H AMBER 30.0 120.00 ? ? 'AA his, changed based on NMA nmodes' CR NA CW AMBER 70.0 120.00 ? ? 'AA his' CR NA H AMBER 30.0 120.00 ? ? 'AA his, changed based on NMA nmodes' CW NA H AMBER 30.0 120.00 ? ? 'AA his, changed based on NMA nmodes' CN NA CW AMBER 70.0 111.60 ? ? 'AA trp' CN NA H AMBER 30.0 123.10 ? ? 'AA trp, changed based on NMA nmodes' CB NB CK AMBER 70.0 103.80 ? ? ? CC NB CR AMBER 70.0 117.00 ? ? 'AA his' CR NB CV AMBER 70.0 117.00 ? ? 'AA his' C NC CA AMBER 70.0 120.50 ? ? ? CA NC CB AMBER 70.0 112.20 ? ? ? CA NC CQ AMBER 70.0 118.60 ? ? ? CB NC CQ AMBER 70.0 111.00 ? ? ? C OH HO AMBER 35.0 113.00 ? ? ? CT OH HO AMBER 55.0 108.50 ? ? ? HO OH P AMBER 45.0 108.50 ? ? ? CT OS CT AMBER 60.0 109.50 ? ? ? CT OS P AMBER 100.0 120.50 ? ? ? P OS P AMBER 100.0 120.50 ? ? ? O2 P OH AMBER 45.0 108.23 ? ? ? O2 P O2 AMBER 140.0 119.90 ? ? ? O2 P OS AMBER 100.0 108.23 ? ? ? OH P OS AMBER 45.0 102.60 ? ? ? OS P OS AMBER 45.0 102.60 ? ? ? CT S CT AMBER 62.0 98.90 ? ? 'AA met' CT S S AMBER 68.0 103.70 ? ? 'AA cyx (SCHERAGA JPC 79,1428)' CT SH HS AMBER 43.0 96.00 ? ? 'changed from 44.0 based on methanethiol nmodes' HS SH HS AMBER 35.0 92.07 ? ? 'AA cys' F CT F AMBER 77.0 109.10 ? ? 'JCC,13,(1992),963' F CT H1 AMBER 35.0 109.50 ? ? 'JCC,13,(1992),963' BR CS CA CHARMM 70.0000 119.7 ? ? ? '?' BR CS CF CHARMM 70.0000 119.7 ? ? ? '?' C C C CHARMM 70.0 106.5 ? ? ? 'GELIN THESIS (HARMONIC PART OF F TERMS INCORPORATED)' C C CH2E CHARMM 65.0 126.5 ? ? ? '?' C C CH3E CHARMM 65.0 126.5 ? ? ? '?' C C CR1E CHARMM 70.0 122.5 ? ? ? '?' C C CT CHARMM 70.0 126.5 ? ? ? '?' C C HA CHARMM 40.0 120.0 ? ? ? 'AMIDE PARAMETERS FIT BY LEAST SQUARES TO N-METHYL ACETAMIDE VIBRATIONS' C C NH1 CHARMM 65.0 109.0 ? ? ? '?' C C NP CHARMM 65.0 112.5 ? ? ? '?' C C NR CHARMM 65.0 112.5 ? ? ? '?' C C O CHARMM 65.0 119.0 ? ? ? 'FOR NETROPSIN' C C OH1 CHARMM 65.0 119.0 ? ? ? '?' C C2 C2 CHARMM 46.5 112.0 ? ? ? 'ANGLE' C C2 NA CHARMM 70.0 114.0 ? ? ? '?' C CB CB CHARMM 116.0000 119.2 ? ? ? '?' C CB NB CHARMM 116.0000 130.0 ? ? ? '?' C CF CF CHARMM 116.0000 120.7 ? ? ? '?' C CH1E CH1E CHARMM 70.0 110.0 ? ? ? '?' C CH1E CH2E CHARMM 70.0 109.5 ? ? ? '?' C CH1E CH3E CHARMM 70.0 106.5 ? ? ? '?' C CH1E N CHARMM 45.0 111.6 ? ? ? '?' C CH1E NH1 CHARMM 45.0 111.6 ? ? ? '?' C CH1E NH2 CHARMM 45.0 111.6 ? ? ? '?' C CH1E NH3 CHARMM 45.0 111.6 ? ? ? '?' C CH2E CH1E CHARMM 70.0 112.5 ? ? ? '?' C CH2E CH2E CHARMM 70.0 113.0 ? ? ? '?' C CH2E NH1 CHARMM 70.0 111.6 ? ? ? '?' C CH2E NH2 CHARMM 70.0 111.6 ? ? ? '?' C CH2E NH3 CHARMM 70.0 111.6 ? ? ? '?' C CR1E C CHARMM 90.0 126.5 ? ? ? '?' C CR1E CH2E CHARMM 90.0 122.0 ? ? ? '?' C CR1E CR1E CHARMM 90.0 119.0 ? ? ? '?' C CR1E NH1 CHARMM 90.0 109.5 ? ? ? '?' C CR1E NR CHARMM 90.0 106.5 ? ? ? '?' C CS C3 CHARMM 70.0000 119.7 ? ? ? '?' C CS CF CHARMM 70.0000 120.7 ? ? ? '?' C CS CH CHARMM 70.0000 120.7 ? ? ? '?' C CT CT CHARMM 70.0 109.5 ? ? ? '?' C CT HA CHARMM 70.0 109.5 ? ? ? '?' C CT N CHARMM 70.0 111.6 ? ? ? '?' C CT NH1 CHARMM 70.0 111.6 ? ? ? '?' C CT NH2 CHARMM 70.0 111.6 ? ? ? '?' C CT NH3 CHARMM 70.0 111.6 ? ? ? '?' C N CH1E CHARMM 80.0 120.0 ? ? ? '?' C N CH2E CHARMM 80.0 120.0 ? ? ? '?' C N CT CHARMM 80.0 120.0 ? ? ? '?' C NA C CHARMM 116.0000 126.4 ? ? ? 'URA' C NA CB CHARMM 70.0 121.6 ? ? ? 'WYE' C NA CF CHARMM 116.0 121.6 ? ? ? '?' C NA H CHARMM 35.0000 116.5 ? ? ? 'URA' C NC CA CHARMM 70.0000 120.5 ? ? ? '?' C NC2 CT CHARMM 80.0 120.0 ? ? ? '?' C NC2 HC CHARMM 35.0 120.0 ? ? ? '?' C NH1 C CHARMM 60.0 102.5 ? ? ? 'UNUSED (AND PROBABLY WRONG)' C NH1 CH1E CHARMM 77.5 120.0 ? ? ? '?' C NH1 CH2E CHARMM 77.5 120.0 ? ? ? '?' C NH1 CH3E CHARMM 77.5 120.0 ? ? ? '?' C NH1 CR1E CHARMM 60.0 108.0 ? ? ? '?' C NH1 CT CHARMM 80.0 120.0 ? ? ? '?' C NH1 H CHARMM 30.0 120.0 ? ? ? '?' C NH2 H CHARMM 30.0 120.0 ? ? ? '?' C NP C CHARMM 70.0 102.5 ? ? ? '?' C NP FE CHARMM 50.0 128.0 ? ? ? 'FORCE CONSTANT FROM PARMFIX9' C NR C CHARMM 70.0 102.5 ? ? ? '?' C NR CR1E CHARMM 70.0 109.5 ? ? ? '?' C NS C2 CHARMM 70.0 121.6 ? ? ? '?' C NS CA CHARMM 70.0 121.6 ? ? ? 'ANGLE' C NS CB CHARMM 70.0 121.6 ? ? ? 'ANGLE' C NS CF CHARMM 116.0000 121.60 ? ? ? 'INFER.' C NS CH CHARMM 70.0000 117.6 ? ? ? '?' C NS H CHARMM 35.0000 119.3 ? ? ? '?' C OH1 H CHARMM 50.0 109.5 ? ? ? '?' C OS C3 CHARMM 46.5 120.5 ? ? ? 'ANGLE' C OS CH3E CHARMM 46.5 120.5 ? ? ? 'FROM PARDNA10' C OSS C3 CHARMM 46.5 120.5 ? ? ? 'ANGLE' C OST C3 CHARMM 46.5 120.5 ? ? ? 'ANGLE' C2 C2 C2 CHARMM 82.0 110.0 ? ? ? '?' C2 C2 C3 CHARMM 45.0 112.0 ? ? ? '?' C2 C2 CH CHARMM 46.5 112.0 ? ? ? '?' C2 C2 NH3 CHARMM 65.0 109.5 ? ? ? 'FROM PARAM7' C2 CH C CHARMM 46.5 111.0 ? ? ? '?' C2 CH CH CHARMM 46.5000 111.0 ? ? ? '?' C2 CH NA CHARMM 46.5 111.0 ? ? ? '?' C2 CH NH2E CHARMM 46.5000 111.00 ? ? ? 'INFERENCE. FOR SUGAR MODEL' C2 CH NS CHARMM 46.5000 111.0 ? ? ? '?' C2 CH OH CHARMM 46.5000 111.0 ? ? ? '?' C2 CH OS CHARMM 46.5000 111.0 ? ? ? '?' C2 CH OSS CHARMM 46.5000 111.0 ? ? ? '?' C2 CH OST CHARMM 46.5000 111.0 ? ? ? '?' C2 NA C CHARMM 116.0 121.0 ? ? ? 'ANGLE' C2 NA H CHARMM 35.0 116.5 ? ? ? 'INFER.' C2 NH3 C2 CHARMM 35.0 109.5 ? ? ? '?' C2 OS C2 CHARMM 82.0000 111.50 ? ? ? 'FOR THF' C2 OSS C2 CHARMM 82.0000 111.5 ? ? ? 'FOR THF' C2 OST C2 CHARMM 82.0000 111.5 ? ? ? 'FOR THF' C3 CH CH CHARMM 46.5000 111.0 ? ? ? '?' C3 CH OS CHARMM 46.5000 111.0 ? ? ? '?' C3 CH OSS CHARMM 46.5000 111.0 ? ? ? '?' C3 CH OST CHARMM 46.5000 111.0 ? ? ? '?' C3 CS CF CHARMM 70.0000 119.7 ? ? ? '?' C3 N2 C3 CHARMM 70.0 120.0 ? ? ? '?' C3 N2 CA CHARMM 70.0 120.0 ? ? ? '?' C3 N2 H2 CHARMM 35.0 120.0 ? ? ? '?' C3 NA C CHARMM 70.0 119.3 ? ? ? '?' C3 NA CF CHARMM 35.0 119.3 ? ? ? '?' CA C2 C2 CHARMM 46.5 112.0 ? ? ? '?' CA CA C2 CHARMM 70.0 125.0 ? ? ? 'ANGLE' CA CA C3 CHARMM 70.0 125.0 ? ? ? 'ANGLE' CA CA CA CHARMM 40.00 120.00 ? 35.00 2.41620 'ALLOW ARO' CA CA CA CHARMM 40.000 120.00 ? 35.00 2.4162 'ALLOW ARO JES 8/25/89' CA CA ON2B CHARMM 75.0 120.0 ? ? ? 'PHENOL PHOSPHATE 6/94' CA CB CB CHARMM 116.0000 117.3 ? ? ? '?' CA CB NB CHARMM 116.0000 132.4 ? ? ? '?' CA CF CF CHARMM 116.0000 117.0 ? ? ? '?' CA CS C3 CHARMM 70.0 119.7 ? ? ? '?' CA CS CF CHARMM 70.0 117.0 ? ? ? '?' CA N2 H2 CHARMM 35.0000 120.0 ? ? ? '?' CA NA C CHARMM 116.0000 125.20 ? ? ? 'INFER.' CA NA H CHARMM 35.0000 119.30 ? ? ? 'INFER.' CA NB CB CHARMM 70.0 105.4 ? ? ? '?' CA NC CB CHARMM 70.0000 112.2 ? ? ? '?' CA NC CE CHARMM 70.0000 118.6 ? ? ? '?' CA ON2B P CHARMM 90.0 120.0 ? 20. 2.30 'PHENOL PHOSPHATE 6/94' CB C NA CHARMM 62.0000 111.3 ? ? ? '?' CB C O CHARMM 86.0000 128.8 ? ? ? '?' CB CA N2 CHARMM 70.0000 123.5 ? ? ? '?' CB CA NC CHARMM 70.0000 117.3 ? ? ? '?' CB CB NA CHARMM 70.0000 106.20 ? ? ? 'WYE' CB CB NB CHARMM 116.0000 110.4 ? ? ? '?' CB CB NS CHARMM 70.0000 106.2 ? ? ? '?' CB NA C3 CHARMM 70.0 117.6 ? ? ? 'WYE' CB NA CA CHARMM 116.0 110.4 ? ? ? '?' CB NA CB CHARMM 70.0 112.2 ? ? ? 'WYE' CB NB C3 CHARMM 70.0 128.5 ? ? ? '?' CB NB CE CHARMM 70.0000 103.8 ? ? ? '?' CB NC CE CHARMM 70.0000 111.0 ? ? ? '?' CB NS C3 CHARMM 70.0 117.6 ? ? ? '?' CB NS CA CHARMM 70.0 112.0 ? ? ? '?' CB NS CB CHARMM 70.0 112.2 ? ? ? '?' CB NS CE CHARMM 116.0000 105.40 ? ? ? 'INFER.' CB NS H CHARMM 35.0000 119.3 ? ? ? '?' CBS CTS CTS CHARMM 167.3535 110.6156 ? ? ? '?' CBS CTS OES CHARMM 169.0276 108.3759 ? ? ? '?' CBS OES CTS CHARMM 92.5892 111.5092 ? ? ? '?' CE CB CB CHARMM 70.0 117.3 ? ? ? '?' CE CB NB CHARMM 70.0 132.4 ? ? ? '?' CE N2 H2 CHARMM 35.0 120.0 ? ? ? '?' CE NA C3 CHARMM 116.0 120.7 ? ? ? '?' CE NA CB CHARMM 116.0 105.4 ? ? ? '?' CE NA CH CHARMM 116.0 118.6 ? ? ? '?' CE NB C3 CHARMM 70.0 128.5 ? ? ? '?' CE NS H CHARMM 35.0000 119.3 ? ? ? '?' CE1 CE1 CT3 CHARMM 48.00 123.50 ? ? ? 'FOR 2-BUTENE' CE1 CT2 CT3 CHARMM 32.00 112.20 ? ? ? 'FOR 1-BUTENE; FROM PROPENE' CE2 CE1 CT2 CHARMM 48.00 126.00 ? ? ? 'FOR 1-BUTENE; FROM PROPENE' CE2 CE1 CT3 CHARMM 47.00 125.20 ? ? ? 'FOR PROPENE' CEL1 CEL1 CTL2 CHARMM 48.00 123.50 ? ? ? 'FROM 2-BUTENE' CEL1 CEL1 CTL3 CHARMM 48.00 123.50 ? ? ? '2-BUTENE' CEL1 CTL2 CTL2 CHARMM 32.00 112.20 ? ? ? '1-BUTENE; FROM PROPENE' CEL1 CTL2 CTL3 CHARMM 32.00 112.20 ? ? ? '1-BUTENE; FROM PROPENE' CEL2 CEL1 CTL2 CHARMM 48.00 126.00 ? ? ? '1-BUTENE; FROM PROPENE' CEL2 CEL1 CTL3 CHARMM 47.00 125.20 ? ? ? 'PROPENE' CF C NA CHARMM 62.0000 114.1 ? ? ? '?' CF C O CHARMM 86.0000 125.3 ? ? ? '?' CF CA NC CHARMM 70.0000 121.5 ? ? ? '?' CF CS CH CHARMM 70.0000 120.7 ? ? ? '?' CF NA H CHARMM 30.0 121.2 ? ? ? 'URA' CF NS CH CHARMM 70.0000 121.2 ? ? ? '?' CF NS H CHARMM 35.0000 119.3 ? ? ? '?' CH C O CHARMM 70.0 125.3 ? ? ? 'ANGLE' CH C OS CHARMM 70.0 125.3 ? ? ? 'ANGLE' CH C OSS CHARMM 70.0 125.3 ? ? ? 'ANGLE' CH C OST CHARMM 70.0 125.3 ? ? ? 'ANGLE' CH C2 CH CHARMM 70.0000 112.0 ? ? ? '?' CH CB CB CHARMM 70.0 117.3 ? ? ? '?' CH CB NB CHARMM 70.0 132.4 ? ? ? '?' CH CH CH CHARMM 46.5000 111.0 ? ? ? '?' CH CH CS CHARMM 46.5 111.0 ? ? ? '?' CH CH NH2E CHARMM 46.5000 111.0 ? ? ? '?' CH CH NS CHARMM 46.5000 111.0 ? ? ? '?' CH CH OH CHARMM 46.5000 111.0 ? ? ? '?' CH CH OS CHARMM 46.5000 111.0 ? ? ? '?' CH CH OSS CHARMM 46.5000 111.0 ? ? ? '?' CH CH OST CHARMM 46.5000 111.0 ? ? ? '?' CH N2 H2 CHARMM 35.0 120.0 ? ? ? '?' CH NA C CHARMM 116.0 121.0 ? ? ? 'ANGLE' CH NA C3 CHARMM 70.0 116.5 ? ? ? '?' CH NA H CHARMM 35.0 116.5 ? ? ? 'URA' CH NS C2 CHARMM 70.0 121.2 ? ? ? '?' CH NS CB CHARMM 70.0000 125.8 ? ? ? '?' CH NS CE CHARMM 70.0000 128.8 ? ? ? '?' CH OH C3 CHARMM 46.5 107.3 ? ? ? '?' CH OS C3 CHARMM 46.5 107.3 ? ? ? '?' CH OS CH CHARMM 46.5000 111.5 ? ? ? '?' CH OSS C3 CHARMM 46.5 107.3 ? ? ? '?' CH OSS CH CHARMM 46.5000 111.5 ? ? ? '?' CH OST C3 CHARMM 46.5 107.3 ? ? ? '?' CH OST CH CHARMM 46.5000 111.5 ? ? ? '?' CH1E C N CHARMM 20.0 117.5 ? ? ? '?' CH1E C NH1 CHARMM 20.0 117.5 ? ? ? '?' CH1E C O CHARMM 85.0 121.5 ? ? ? '?' CH1E C OC CHARMM 85.0 117.5 ? ? ? '?' CH1E C OH1 CHARMM 85.0 120.0 ? ? ? '?' CH1E CH1E CH2E CHARMM 45.0 112.5 ? ? ? '?' CH1E CH1E CH3E CHARMM 45.0 111.0 ? ? ? '?' CH1E CH1E NH1 CHARMM 50.0 110.0 ? ? ? '?' CH1E CH1E NH2 CHARMM 50.0 109.5 ? ? ? '?' CH1E CH1E NH3 CHARMM 50.0 107.5 ? ? ? '?' CH1E CH1E OH1 CHARMM 50.0 104.5 ? ? ? '?' CH1E CH2E CH1E CHARMM 45.0 117.0 ? ? ? '?' CH1E CH2E CH2E CHARMM 45.0 112.5 ? ? ? '?' CH1E CH2E CH3E CHARMM 45.0 113.0 ? ? ? '?' CH1E CH2E OH1 CHARMM 45.0 111.0 ? ? ? '?' CH1E CH2E S CHARMM 50.0 112.5 ? ? ? '?' CH1E CH2E SH1E CHARMM 50.0 112.5 ? ? ? '?' CH1E N CH2E CHARMM 60.0 110.0 ? ? ? '?' CH1E N CH3E CHARMM 60.0 110.0 ? ? ? '?' CH1E NH1 CH3E CHARMM 60.0 120.0 ? ? ? '?' CH1E NH1 H CHARMM 35.0 120.0 ? ? ? '?' CH1E NH2 CH2E CHARMM 60.0 120.0 ? ? ? '?' CH1E NH2 H CHARMM 35.0 120.0 ? ? ? '?' CH1E NH3 CH2E CHARMM 35.0 109.5 ? ? ? '?' CH1E NH3 HC CHARMM 35.0 109.5 ? ? ? '?' CH1E OH1 H CHARMM 35.0 109.5 ? ? ? '?' CH2E C CR1E CHARMM 70.0 121.5 ? ? ? '?' CH2E C N CHARMM 20.0 117.5 ? ? ? '?' CH2E C NC2 CHARMM 20.0 117.5 ? ? ? 'FOR NETROPSIN' CH2E C NH1 CHARMM 20.0 117.5 ? ? ? '?' CH2E C NH2 CHARMM 20.0 117.5 ? ? ? '?' CH2E C NR CHARMM 60.0 116.0 ? ? ? '?' CH2E C O CHARMM 85.0 121.6 ? ? ? '?' CH2E C OC CHARMM 85.0 118.5 ? ? ? '?' CH2E C OH1 CHARMM 85.0 120.0 ? ? ? '?' CH2E CH1E CH3E CHARMM 50.0 111.5 ? ? ? '?' CH2E CH1E N CHARMM 65.0 104.0 ? ? ? '?' CH2E CH1E NH1 CHARMM 65.0 110.0 ? ? ? '?' CH2E CH1E NH2 CHARMM 65.0 110.0 ? ? ? '?' CH2E CH1E NH3 CHARMM 65.0 110.0 ? ? ? '?' CH2E CH2E CH2E CHARMM 45.0 110.0 ? ? ? '?' CH2E CH2E CH3E CHARMM 45.0 111.0 ? ? ? '?' CH2E CH2E N CHARMM 65.0 105.0 ? ? ? '?' CH2E CH2E NH1 CHARMM 65.0 111.0 ? ? ? '?' CH2E CH2E NH2 CHARMM 65.0 109.5 ? ? ? '?' CH2E CH2E NH3 CHARMM 65.0 110.5 ? ? ? '?' CH2E CH2E S CHARMM 50.0 112.5 ? ? ? '?' CH2E N CH3E CHARMM 60.0 109.5 ? ? ? '?' CH2E NH1 CH3E CHARMM 60.0 120.0 ? ? ? '?' CH2E NH1 H CHARMM 35.0 120.0 ? ? ? '?' CH2E NH2 H CHARMM 35.0 120.0 ? ? ? '?' CH2E NH3 HC CHARMM 35.0 109.5 ? ? ? '?' CH2E OH1 H CHARMM 35.0 109.5 ? ? ? '?' CH2E S CH3E CHARMM 50.0 99.5 ? ? ? 'FROM PARMFIX9 CHECK WITH IR' CH2E S S CHARMM 50.0 104.2 ? ? ? '?' CH3E C N CHARMM 20.0 117.5 ? ? ? '?' CH3E C NH1 CHARMM 20.0 117.5 ? ? ? '?' CH3E C O CHARMM 85.0 121.5 ? ? ? '?' CH3E CH1E CH3E CHARMM 50.0 111.0 ? ? ? '?' CH3E CH1E NH1 CHARMM 65.0 108.5 ? ? ? '?' CH3E CH1E NH2 CHARMM 65.0 109.5 ? ? ? '?' CH3E CH1E NH3 CHARMM 65.0 109.5 ? ? ? '?' CH3E CH1E OH1 CHARMM 60.0 110.5 ? ? ? '?' CH3E CH2E OH1 CHARMM 45.0 111.0 ? ? ? '?' CH3E NH1 H CHARMM 35.0 120.0 ? ? ? '?' CH3E NR C CHARMM 70.0 109.5 ? ? ? 'FOR NETROPSIN' CH3E NR CR1E CHARMM 70.0 109.5 ? ? ? 'FOR NETROPSIN' CL OSL CTL1 CHARMM 40.0 109.6 ? 30.0 2.2651 'METHYL ACETATE' CL OSL CTL2 CHARMM 40.0 109.6 ? 30.0 2.2651 'METHYL ACETATE' CL OSL CTL3 CHARMM 40.0 109.6 ? 30.0 2.2651 'METHYL ACETATE' CN1 CN3 CN3 CHARMM 125.0 118.0 ? ? ? 'U T' CN1 CN3 CN9 CHARMM 70.0 118.3 ? ? ? 'T' CN1 CN3 HN3 CHARMM 30.0 120.0 ? ? ? 'C U' CN1 CN5 CN5 CHARMM 125.0 119.5 ? ? ? 'G' CN1 CN5 NN4 CHARMM 125.0 128.8 ? ? ? 'G' CN1 NN2 CN3 CHARMM 125.0 120.6 ? ? ? 'C U' CN1 NN2 CN6B CHARMM 70.0 117.7 ? ? ? 'FROM CN1 NN2 CN7 7/24/91' CN1 NN2 CN6B CHARMM 70.0 117.7 ? ? ? 'FROM CN1 NN2 CN7 7/24/91' CN1 NN2 CN9 CHARMM 70.0 117.7 ? ? ? '1-M-T XTAL 7/24/91' CN1 NN2 CN9 CHARMM 70.0 117.7 ? ? ? '1-M-T XTAL 7/24/91' CN1 NN2 HN2 CHARMM 40.5 122.0 ? ? ? 'C U 7/24/91' CN1 NN2 HN2 CHARMM 40.5 122.0 ? ? ? 'C U 7/24/91' CN1 NN2G CN2 CHARMM 125.0 128.7 ? ? ? 'G' CN1 NN2G CN4 CHARMM 125.0 129.7 ? ? ? 'INOSINE 2/94' CN1 NN2G CN4 CHARMM 125.0 129.7 ? ? ? 'INOSINE 2/94' CN1 NN2G HN2 CHARMM 40.5 114.3 ? ? ? 'G 7/24/91' CN1 NN2G HN2 CHARMM 40.5 114.3 ? ? ? 'G 7/24/91' CN1 NN2U CN1 CHARMM 90.0 129.2 ? ? ? 'U T PAR_A4' CN1 NN2U HN2 CHARMM 40.5 115.4 ? ? ? 'T U' CN1 NN3 CN2 CHARMM 70.0 119.7 ? ? ? 'C' CN1A CN3 CN3C CHARMM 5.0 107.8 ? ? ? 'NAD/PPI' CN1A CN3 CN8 CHARMM 125.0 124.2 ? ? ? 'NADH/PPI' CN1A NN1 HN1 CHARMM 35.0 120.0 ? ? ? 'NAD/PPI' CN2 CN3 CN3 CHARMM 125.0 119.3 ? ? ? 'C' CN2 CN3 HN3 CHARMM 30.0 118.7 ? ? ? 'C' CN2 CN3D CN3 CHARMM 100.0 117.8 ? ? ? '5MC ADM JR. 9/9/93' CN2 CN3D CN3 CHARMM 100.0 117.8 ? ? ? '5MC' CN2 CN3D CN9 CHARMM 40.0 118.0 ? ? ? '5MC ADM JR. 9/9/93' CN2 CN3D CN9 CHARMM 40.0 118.0 ? ? ? '5MC' CN2 CN5 CN5 CHARMM 100.0 119.7 ? ? ? 'A PAR_A7 9/30/91' CN2 CN5 CN5 CHARMM 100.0 119.7 ? ? ? 'A PAR_A7' CN2 CN5 NN4 CHARMM 120.0 128.6 ? ? ? 'A PAR_A9 9/30/91' CN2 CN5 NN4 CHARMM 120.0 128.6 ? ? ? 'A PAR_A9' CN2 NN1 HN1 CHARMM 40.0 120.0 ? ? ? 'PAR_A6' CN2 NN2G HN2 CHARMM 40.5 117.0 ? ? ? 'G PAR_49 7/24/91' CN2 NN2G HN2 CHARMM 40.5 117.0 ? ? ? 'G PAR_49 7/24/91' CN2 NN3A CN4 CHARMM 90.0 119.9 ? ? ? 'A PAR_A9 9/30/91' CN2 NN3A CN4 CHARMM 90.0 119.9 ? ? ? 'A PAR_A9' CN2 NN3A CN5 CHARMM 90.0 112.0 ? ? ? 'G PAR_A11 9/30/91' CN2 NN3A CN5 CHARMM 90.0 112.0 ? ? ? 'G PAR_A11' CN3 CN1 NN2U CHARMM 67.0 113.4 ? ? ? 'U T' CN3 CN1 ON1 CHARMM 100.0 124.7 ? ? ? 'U T PAR_A3' CN3 CN1A NN1 CHARMM 85.0 113.0 ? 80.0 2.46 'NAD/PPI' CN3 CN1A ON1 CHARMM 85.0 118.5 ? 20.0 2.43 'NAD/PPI' CN3 CN2 NN1 CHARMM 70.0 117.9 ? ? ? 'C' CN3 CN2 NN3 CHARMM 70.0 119.8 ? ? ? 'C' CN3 CN3 CN8 CHARMM 53.5 108.5 ? ? ? 'NADH/PPI' CN3 CN3 CN9 CHARMM 70.0 123.7 ? ? ? 'T' CN3 CN3 HN3 CHARMM 30.0 122.0 ? ? ? 'C U' CN3 CN3 NN2 CHARMM 125.0 124.2 ? ? ? 'C U' CN3 CN3A CN3 CHARMM 50.0 118.0 ? ? ? 'NAD/PPI' CN3 CN3A HN3B CHARMM 80.0 121.0 ? ? ? 'NAD/PPI' CN3 CN3B HN3B CHARMM 80.0 120.5 ? ? ? 'NAD/PPI' CN3 CN3B NN2 CHARMM 120.0 122.0 ? ? ? 'NAD/PPI' CN3 CN3C HN3 CHARMM 42.0 119.0 ? ? ? 'NADH/PPI' CN3 CN3C NN2 CHARMM 60.0 122.0 ? ? ? 'NADH/PPI' CN3 CN3D CN9 CHARMM 40.0 124.2 ? ? ? '5MC 9/9/93' CN3 CN3D CN9 CHARMM 40.0 124.2 ? ? ? '5MC' CN3 CN8 CN3 CHARMM 125.0 108.0 ? ? ? 'NADH/PPI' CN3 CN8 HN7 CHARMM 55.0 110.10 ? ? ? 'NADH/PPI' CN3 CN9 HN7 CHARMM 33.43 110.10 ? 22.53 2.179 'ALKANES SACRED' CN3 NN2 CN6B CHARMM 70.0 121.7 ? ? ? 'FROM CN3 NN2 CN7 7/24/91' CN3 NN2 CN6B CHARMM 70.0 121.7 ? ? ? 'FROM CN3 NN2 CN7 7/24/91' CN3 NN2 CN9 CHARMM 70.0 121.7 ? ? ? '1-M-T XTAL 7/24/91' CN3 NN2 CN9 CHARMM 70.0 121.7 ? ? ? '1-M-T XTAL 7/24/91' CN3 NN2 HN2 CHARMM 32.0 117.4 ? ? ? 'C U' CN3A CN3 CN1A CHARMM 40.0 110.2 ? ? ? 'NAD/PPI' CN3A CN3 CN3B CHARMM 40.0 118.0 ? ? ? 'NAD/PPI' CN3A CN3 HN3B CHARMM 30.0 119.0 ? ? ? 'NAD/PPI' CN3B CN3 CN1A CHARMM 10.0 131.8 ? ? ? 'NAD/PPI' CN3B CN3 CN8 CHARMM 53.5 108.5 ? ? ? 'NAD/PPI' CN3B CN3 HN3B CHARMM 30.0 122.0 ? ? ? 'NAD/PPI' CN3B NN2 CN3B CHARMM 30.0 120.0 ? ? ? 'NAD/PPI' CN3B NN2 CN6B CHARMM 70.0 121.7 ? ? ? 'NAD/PPI' CN3B NN2 HN2 CHARMM 32.0 117.4 ? ? ? 'NAD/PPI' CN3C CN3 CN8 CHARMM 43.5 128.0 ? ? ? 'NAD/PPI' CN3C CN3 HN3 CHARMM 42.0 116.0 ? ? ? 'NAD/PPI' CN3C NN2 CN3C CHARMM 20.0 114.0 ? ? ? 'NADH/PPI' CN3C NN2 CN6B CHARMM 70.0 121.7 ? ? ? 'NAD/PPI' CN3C NN2 HN2 CHARMM 39.0 123.0 ? ? ? 'NAD/PPI' CN3D CN2 NN1 CHARMM 110.0 116.4 ? ? ? '5MC 9/9/93' CN3D CN2 NN1 CHARMM 110.0 116.4 ? ? ? '5MC' CN3D CN2 NN3 CHARMM 30.0 121.3 ? ? ? '5MC 9/9/93' CN3D CN2 NN3 CHARMM 30.0 121.3 ? ? ? '5MC' CN3D CN3 HN3 CHARMM 30.0 122.0 ? ? ? '5MC 9/9/93' CN3D CN3 HN3 CHARMM 30.0 122.0 ? ? ? '5MC' CN3D CN3 NN2 CHARMM 100.0 124.2 ? ? ? '5MC 9/9/93' CN3D CN3 NN2 CHARMM 100.0 124.2 ? ? ? '5MC' CN3D CN9 HN7 CHARMM 33.43 110.10 ? 22.53 2.179 'ALKANES SACRED' CN4 NN2 CN5 CHARMM 110.0 105.6 ? ? ? 'G A PAR_A9 9/30/91' CN4 NN2 CN5 CHARMM 110.0 105.6 ? ? ? 'G A PAR_A9' CN4 NN2 CN6B CHARMM 70.0 128.4 ? ? ? 'FROM CN4 NN2 CN7 7/24/91' CN4 NN2 CN6B CHARMM 70.0 128.4 ? ? ? 'FROM CN4 NN2 CN7 7/24/91' CN4 NN2 CN8 CHARMM 70.0 128.4 ? ? ? '9-E-GUA 7/24/91' CN4 NN2 CN8 CHARMM 70.0 128.4 ? ? ? '9-E-GUA 7/24/91' CN4 NN2 CN9 CHARMM 70.0 128.4 ? ? ? '9-M-ADE 7/24/91' CN4 NN2 CN9 CHARMM 70.0 128.4 ? ? ? '9-M-ADE 7/24/91' CN4 NN2 HN2 CHARMM 30.0 125.0 ? ? ? 'G A PAR_A9 9/30/91' CN4 NN2 HN2 CHARMM 30.0 125.0 ? ? ? 'G A PAR_A9' CN4 NN2G HN2 CHARMM 40.5 116.0 ? ? ? 'INOSINE 2/94' CN4 NN2G HN2 CHARMM 40.5 116.0 ? ? ? 'INOSINE 2/94' CN4 NN3A CN5 CHARMM 90.0 110.3 ? ? ? 'A PAR_A9 9/30/91' CN4 NN3A CN5 CHARMM 90.0 110.3 ? ? ? 'A PAR_A9' CN4 NN3I CN5 CHARMM 90.0 110.3 ? ? ? 'INOSINE 2/94' CN4 NN3I CN5 CHARMM 90.0 110.3 ? ? ? 'INOSINE 2/94' CN4 NN4 CN5 CHARMM 110.0 103.3 ? ? ? 'G A PAR_A9 9/30/91' CN4 NN4 CN5 CHARMM 110.0 103.3 ? ? ? 'G A PAR_A9' CN5 CN1 NN2G CHARMM 67.0 109.4 ? ? ? 'G' CN5 CN1 ON1 CHARMM 100.0 125.6 ? ? ? 'G PAR_A3 10/2/91' CN5 CN1 ON1 CHARMM 100.0 125.6 ? ? ? 'G PAR_A3' CN5 CN2 NN1 CHARMM 70.0 119.1 ? ? ? 'A 6/7/92' CN5 CN2 NN1 CHARMM 70.0 119.1 ? ? ? 'A' CN5 CN2 NN3A CHARMM 80.0 112.6 ? ? ? 'A PAR_A9 9/30/91' CN5 CN2 NN3A CHARMM 80.0 112.6 ? ? ? 'A PAR_A9' CN5 CN5 NN2 CHARMM 100.0 105.1 ? ? ? 'G A PAR_A9 9/30/91' CN5 CN5 NN2 CHARMM 100.0 105.1 ? ? ? 'G A PAR_A9' CN5 CN5 NN3A CHARMM 100.0 127.5 ? ? ? 'A PAR_A7 9/30/91' CN5 CN5 NN3A CHARMM 100.0 127.5 ? ? ? 'A PAR_A7' CN5 CN5 NN3I CHARMM 100.0 127.5 ? ? ? 'INOSINE 2/94' CN5 CN5 NN3I CHARMM 100.0 127.5 ? ? ? 'INOSINE' CN5 CN5 NN4 CHARMM 100.0 111.7 ? ? ? 'G A PAR_A7 9/30/91' CN5 CN5 NN4 CHARMM 100.0 111.7 ? ? ? 'G A PAR_A7' CN5 NN2 CN6B CHARMM 70.0 126.0 ? ? ? 'FROM CN5 NN2 CN7 7/24/91' CN5 NN2 CN6B CHARMM 70.0 126.0 ? ? ? 'FROM CN5 NN2 CN7 7/24/91' CN5 NN2 CN8 CHARMM 70.0 126.0 ? ? ? '9-E-GUA 7/24/91' CN5 NN2 CN8 CHARMM 70.0 126.0 ? ? ? '9-E-GUA 7/24/91' CN5 NN2 CN9 CHARMM 70.0 126.0 ? ? ? '9-M-ADE 7/24/91' CN5 NN2 CN9 CHARMM 70.0 126.0 ? ? ? '9-M-ADE 7/24/91' CN5 NN2 HN2 CHARMM 30.0 129.4 ? ? ? 'G A PAR_A9 9/30/91' CN5 NN2 HN2 CHARMM 30.0 129.4 ? ? ? 'G A PAR_A9' CN6 CN6 CN6 CHARMM 53.35 111.0 ? 8.0 2.561 'ALKANES' CN6 CN6 CN6B CHARMM 53.35 105.5 ? 8.0 2.561 'ALKANES(NEW EQ GEOM)' CN6 CN6 CN6C CHARMM 53.35 108.0 ? 8.0 2.561 'ALKANES(NEW EQ GEOM)' CN6 CN6 CN8 CHARMM 53.35 108.5 ? 8.0 2.561 'ALKANES' CN6 CN6 CN9 CHARMM 53.35 108.5 ? 8.0 2.561 'ALKANES' CN6 CN6 ON2 CHARMM 75.7 110.1 ? ? ? 'RIBOSE MEOH' CN6 CN6 ON2 CHARMM 75.7 110.1 ? ? ? 'RIBOSE MEOH' CN6 CN6 ON5 CHARMM 75.7 110.1 ? ? ? 'RIBOSE MEOH' CN6 CN6 ON5 CHARMM 75.7 110.1 ? ? ? 'RIBOSE MEOH' CN6 CN6 ON6 CHARMM 110.0 105.0 ? ? ? 'RIBOSE' CN6 CN6B NN1 CHARMM 70.0 113.7 ? ? ? 'RIBOSE' CN6 CN6B NN2 CHARMM 70.0 113.7 ? ? ? 'RIBOSE' CN6 CN6B NN5 CHARMM 70.0 113.7 ? ? ? 'GLYCOSIDAC ARNOTT + HUCKINS' CN6 CN6B ON6 CHARMM 110.0 105.0 ? ? ? 'RIBOSE' CN6 CN6C CN6B CHARMM 53.35 105.5 ? 8.0 2.561 'ALKANES(NEW EQ GEOM)' CN6 CN7 HN7 CHARMM 34.5 110.1 ? 22.53 2.179 'ALKANES SACRED' CN6 CN7 ON2 CHARMM 75.7 110.10 ? ? ? 'RIBOSE MEOH' CN6 CN7 ON2 CHARMM 75.7 110.10 ? ? ? 'RIBOSE MEOH' CN6 CN7 ON5 CHARMM 75.7 110.10 ? ? ? 'RIBOSE MEOH' CN6 CN7 ON5 CHARMM 75.7 110.10 ? ? ? 'RIBOSE MEOH' CN6 CN8 HN7 CHARMM 34.5 110.10 ? 22.53 2.179 'ALKANES FREE' CN6 CN8 ON2 CHARMM 75.7 110.10 ? ? ? 'RIBOSE MEOH' CN6 CN8 ON2 CHARMM 75.7 110.10 ? ? ? 'RIBOSE MEOH' CN6 CN8 ON5 CHARMM 75.7 110.10 ? ? ? 'RIBOSE MEOH' CN6 CN8 ON5 CHARMM 75.7 110.10 ? ? ? 'RIBOSE MEOH' CN6 CN9 HN7 CHARMM 33.43 110.10 ? 22.53 2.179 'ALKANES SACRED' CN6 CN9 ON2 CHARMM 75.7 110.1 ? ? ? 'NAD/PPI' CN6 ON2 P CHARMM 20.0 120.0 ? 35. 2.33 'DMP' CN6 ON6 CN6 CHARMM 110.0 107.5 ? ? ? 'RIBOSE' CN6 ON6 CN6B CHARMM 110.0 107.5 ? ? ? 'RIBOSE' CN6B CN6 ON2 CHARMM 75.7 110.1 ? ? ? 'RIBOSE MEOH' CN6B CN6 ON2 CHARMM 75.7 110.1 ? ? ? 'RIBOSE MEOH' CN6B CN6 ON5 CHARMM 75.7 110.1 ? ? ? 'RIBOSE MEOH' CN6B CN6 ON5 CHARMM 75.7 110.1 ? ? ? 'RIBOSE MEOH' CN6B NN5 HN1 CHARMM 50.0 111.5 ? ? ? 'SUGAR MODEL' CN6C CN6 ON2 CHARMM 75.7 110.1 ? ? ? 'RIBOSE MEOH' CN6C CN6 ON2 CHARMM 75.7 110.1 ? ? ? 'RIBOSE MEOH' CN6C CN6 ON5 CHARMM 75.7 110.1 ? ? ? 'RIBOSE MEOH' CN6C CN6 ON5 CHARMM 75.7 110.1 ? ? ? 'RIBOSE MEOH' CN6C CN6B NN2 CHARMM 70.0 113.7 ? ? ? 'RIBOSE' CN6C CN6B NN5 CHARMM 70.0 113.7 ? ? ? 'GLYCOSIDAC ARNOTT + HUCKINS' CN6C CN6B ON6 CHARMM 110.0 105.0 ? ? ? 'RIBOSE' CN7 CN6 ON6 CHARMM 110.0 109.0 ? ? ? 'RIBOSE' CN7 CN7 HN7 CHARMM 34.5 110.10 ? 22.53 2.179 'ALKANES SACRED' CN7 CN8 HN7 CHARMM 34.5 110.10 ? 22.53 2.179 'ALKANES FREE' CN7 CN9 HN7 CHARMM 33.43 110.10 ? 22.53 2.179 'ALKANES SACRED' CN8 CN3 HN3 CHARMM 30.0 116.0 ? ? ? 'NADH/PPI' CN8 CN6 ON6 CHARMM 110.0 109.0 ? ? ? 'RIBOSE' CN8 CN7 HN7 CHARMM 34.5 110.10 ? 22.53 2.179 'ALKANES FREE' CN8 CN8 HN7 CHARMM 26.5 110.10 ? 22.53 2.179 'ALKANES FREE' CN8 CN9 HN7 CHARMM 34.60 110.10 ? 22.53 2.179 'ALKANES SACRED' CN8 ON2 P CHARMM 20.0 120.0 ? 35. 2.33 'DMP' CN9 CN6 ON6 CHARMM 110.0 109.0 ? ? ? 'RIBOSE' CN9 CN8 HN7 CHARMM 34.6 110.10 ? 22.53 2.179 'ALKANES SACRED' CN9 CN8 NN2 CHARMM 70.0 113.7 ? ? ? 'FROM CN6 CN6B NN2' CN9 ON2 P CHARMM 20.0 120.0 ? 35. 2.33 'DMP' CN9 ON2 P2 CHARMM 20.0 120.0 ? 35. 2.33 'NAD/PPI' CP1 N C CHARMM 60.000 117.0000 ? ? ? 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CP2 CP1 C CHARMM 52.000 112.3000 ? ? ? 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CP2 CP1 CC CHARMM 52.000 112.3000 ? ? ? 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CP2 CP1 CD CHARMM 50.000 112.3000 ? ? ? 'ALLOW PRO PEP 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CP2 CP2 CP1 CHARMM 70.000 108.5000 ? ? ? 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CP3 CP2 CP2 CHARMM 70.000 108.5000 ? ? ? 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CP3 N C CHARMM 60.000 117.0000 ? ? ? 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CP3 N CP1 CHARMM 100.000 114.2000 ? ? ? 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CP3 NP CP1 CHARMM 100.000 111.0000 ? ? ? 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CPA CPB C CHARMM 70.000 126.7400 ? ? ? 'ALLOW HEM HEME (6-LIGANDED): SUBSTITUENTS' CPA CPM CPA CHARMM 94.200 125.1200 ? ? ? 'ALLOW HEM HEME (6-LIGANDED): PORPHYRIN MACROCYCLE' CPA NPH CPA CHARMM 139.300 103.9000 ? ? ? 'ALLOW HEM HEME (6-LIGANDED): PORPHYRIN MACROCYCLE' CPB C C CHARMM 70.000 121.5000 ? ? ? 'ALLOW HEM HEME (6-LIGANDED): SUBSTITUENTS' CPB CPB C CHARMM 70.000 126.7500 ? ? ? 'ALLOW HEM HEME (6-LIGANDED): SUBSTITUENTS' CPB CPB CPA CHARMM 30.800 106.5100 ? ? ? 'ALLOW HEM HEME (6-LIGANDED): PORPHYRIN MACROCYCLE' CPH2 NR1 CPH1 CHARMM 130.000 107.5000 ? ? ? 'ALLOW ARO HIS' CPH2 NR2 CPH1 CHARMM 130.000 104.0000 ? ? ? 'ALLOW ARO HIS' CPH2 NR3 CPH1 CHARMM 145.000 108.0000 ? ? ? 'ALLOW ARO HIS' CPM CPA CPB CHARMM 61.600 124.0700 ? ? ? 'ALLOW HEM HEME (6-LIGANDED): PORPHYRIN MACROCYCLE' CPT CA CA CHARMM 60.000 118.0000 ? ? ? 'ALLOW ARO' CPT CPT CA CHARMM 60.000 122.0000 ? ? ? 'ALLOW ARO' CPT CY CA CHARMM 120.000 107.40 ? 25.00 2.261 'ALLOW ARO' CPT CY CA CHARMM 120.000 107.40 ? 25.00 2.26100 'ALLOW ARO' CPT NY CA CHARMM 110.000 108.0000 ? ? ? 'ALLOW ARO' CR1E C CR1E CHARMM 65.0 120.5 ? ? ? '?' CR1E C NH1 CHARMM 65.0 110.5 ? ? ? 'USED ONLY IN HIS NOT IT TRP' CR1E C NP CHARMM 65.0 122.5 ? ? ? '?' CR1E C NR CHARMM 65.0 122.5 ? ? ? '?' CR1E C OH1 CHARMM 65.0 119.0 ? ? ? '?' CR1E CR1E CR1E CHARMM 90.0 120.5 ? ? ? '?' CR1E NH1 CR1E CHARMM 65.0 110.0 ? ? ? '?' CR1E NH1 H CHARMM 35.0 120.0 ? ? ? '?' CR1E NR CR1E CHARMM 65.0 110.0 ? ? ? '?' CR1E NR FE CHARMM 30.0 124.8 ? ? ? 'FORCE CONSTANT FROM PARMFIX9' CS C NA CHARMM 62.0000 114.1 ? ? ? '?' CS C O CHARMM 86.0000 125.3 ? ? ? '?' CS CF NA CHARMM 70.0 121.2 ? ? ? '?' CS CF NS CHARMM 116.0000 121.2 ? ? ? '?' CT C N CHARMM 20.0 117.5 ? ? ? '?' CT C NH1 CHARMM 20.0 117.5 ? ? ? '?' CT C NH2 CHARMM 20.0 117.5 ? ? ? '?' CT C O CHARMM 85.0 121.5 ? ? ? '?' CT C OC CHARMM 85.0 118.5 ? ? ? '?' CT C OH1 CHARMM 85.0 120.0 ? ? ? '?' CT CT CT CHARMM 45.0 111.0 ? ? ? '?' CT CT HA CHARMM 40.0 109.5 ? ? ? '?' CT CT N CHARMM 65.0 105.0 ? ? ? '?' CT CT NC2 CHARMM 65.0 110.0 ? ? ? '?' CT CT NH1 CHARMM 65.0 110.0 ? ? ? '?' CT CT NH2 CHARMM 65.0 110.0 ? ? ? '?' CT CT NH3 CHARMM 65.0 110.0 ? ? ? '?' CT CT OH1 CHARMM 50.0 109.5 ? ? ? '?' CT CT S CHARMM 50.0 112.5 ? ? ? '?' CT N CT CHARMM 60.0 110.0 ? ? ? '?' CT NC2 HC CHARMM 35.0 120.0 ? ? ? '?' CT NH1 H CHARMM 35.0 120.0 ? ? ? '?' CT NH2 H CHARMM 35.0 120.0 ? ? ? '?' CT NH3 HC CHARMM 35.0 109.5 ? ? ? '?' CT OH1 H CHARMM 35.0 109.5 ? ? ? '?' CT S CT CHARMM 50.0 99.5 ? ? ? 'FORCE CONSTANTS FROM PARMFIX9' CT S S CHARMM 50.0 104.2 ? ? ? '?' CT1 CT1 C CHARMM 52.000 108.0000 ? ? ? 'ALLOW ALI PEP POL ARO ALANINE DIPEPTIDE AB INITIO CALC (LK)' CT1 CT1 CC CHARMM 52.000 108.0000 ? ? ? 'ALLOW ALI PEP POL ARO FOR ASN ASP GLN GLU AND CTERS' CT1 CT1 CC CHARMM 52.000 108.0000 ? ? ? 'ALLOW ALI PEP POL ARO FOR ASN ASP GLN GLU AND CTERS' CT1 CT1 CT1 CHARMM 53.350 111.00 ? 8.00 2.5610 'ALLOW ALI ALKANE UPDATE' CT1 CT1 CT1 CHARMM 53.350 111.00 ? 8.00 2.56100 'ALLOW ALI ALKANE UPDATE' CT1 CT2 CA CHARMM 51.800 107.5000 ? ? ? 'ALLOW ALI ARO PARALLH19 (JES)' CT1 CT2 CC CHARMM 52.000 108.0000 ? ? ? 'ALLOW ALI PEP POL ARO FOR ASN ASP GLN GLU AND CTERS' CT1 CT2 CD CHARMM 52.000 108.0000 ? ? ? 'ALLOW ALI PEP POL ARO ACETIC ACID PURE SOLVENT' CT1 CT2 CPH1 CHARMM 58.350 113.0000 ? ? ? 'ALLOW ARO HIS FROM CT2CT2CT U-B OMITTED' CT1 CT2 CPH1 CHARMM 58.350 113.0000 ? ? ? 'ALLOW ARO HIS FROM CT2CT2CT U-B OMITTED' CT1 CT2 CT1 CHARMM 58.350 113.50 ? 11.16 2.5610 'ALLOW ALI ALKANE FREQUENCIES (MJF) ALKANE GEOMETRIES (SF)' CT1 CT2 CT1 CHARMM 58.350 113.50 ? 11.16 2.56100 'ALLOW ALI ALKANE FREQUENCIES (MJF) ALKANE GEOMETRIES (SF)' CT1 NH1 C CHARMM 50.000 120.0000 ? ? ? 'ALLOW ALI PEP POL ARO NMA VIB MODES (LK)' CT2 CA CA CHARMM 45.800 122.3000 ? ? ? 'ALLOW ALI ARO PARALLH19 (JES)' CT2 CPB CPA CHARMM 65.000 126.7400 ? ? ? 'ALLOW HEM HEME (6-LIGANDED): SUBSTITUENTS' CT2 CPB CPB CHARMM 65.000 126.7500 ? ? ? 'ALLOW HEM HEME (6-LIGANDED): SUBSTITUENTS' CT2 CPH1 CPH1 CHARMM 45.800 130.0000 ? ? ? 'ALLOW ARO HIS FC=>CT2CA CA BA=> CRYSTALS' CT2 CT1 C CHARMM 52.000 108.0000 ? ? ? 'ALLOW ALI PEP POL ARO ALANINE DIPEPTIDE AB INITIO CALC (LK)' CT2 CT1 CC CHARMM 52.000 108.0000 ? ? ? 'ALLOW ALI PEP POL ARO FOR ASN ASP GLN GLU AND CTERS' CT2 CT1 CC CHARMM 52.000 108.0000 ? ? ? 'ALLOW ALI PEP POL ARO FOR ASN ASP GLN GLU AND CTERS' CT2 CT1 CD CHARMM 52.000 108.0000 ? ? ? 'ALLOW ALI PEP POL ARO ACETIC ACID PURE SOLVENT' CT2 CT1 CT1 CHARMM 53.350 111.00 ? 8.00 2.56100 'ALLOW ALI ALKANE UPDATE' CT2 CT2 C CHARMM 52.000 108.0000 ? ? ? 'ALLOW ALI PEP POL ARO FROM CT2 CT1 C FOR LACTAMS' CT2 CT2 CC CHARMM 52.000 108.0000 ? ? ? 'ALLOW ALI PEP POL ARO FOR ASN ASP GLN GLU AND CTERS' CT2 CT2 CC CHARMM 52.000 108.0000 ? ? ? 'ALLOW ALI PEP POL ARO FOR ASN ASP GLN GLU AND CTERS' CT2 CT2 CD CHARMM 52.000 108.0000 ? ? ? 'ALLOW ALI PEP POL ARO ACETIC ACID PURE SOLVENT' CT2 CT2 CD CHARMM 52.000 108.0000 ? ? ? 'ALLOW ALI PEP POL ARO ACETIC ACID PURE SOLVENT' CT2 CT2 CPB CHARMM 70.000 113.0000 ? ? ? 'ALLOW HEM HEME (6-LIGANDED): SUBSTITUENTS' CT2 CT2 CT1 CHARMM 58.350 113.50 ? 11.16 2.56100 'ALLOW ALI ALKANE FREQUENCIES (MJF) ALKANE GEOMETRIES (SF)' CT2 CT2 CT2 CHARMM 58.350 113.60 ? 11.16 2.56100 'ALLOW ALI ALKANE UPDATE' CT2 CT3 CT1 CHARMM 58.350 113.50 ? 11.16 2.56100 'ALLOW ALI ALKANE FREQUENCIES (MJF) ALKANE GEOMETRIES (SF)' CT2 CY CA CHARMM 45.800 129.4000 ? ? ? 'ALLOW ARO INDOLE CCDB STRUCTURE SEARCH' CT2 CY CA CHARMM 45.800 129.4000 ? ? ? 'ALLOW ARO INDOLE CCDB STRUCTURE SEARCH' CT2 CY CPT CHARMM 45.800 124.0000 ? ? ? 'ALLOW ARO INDOLE CCDB STRUCTURE SEARCH' CT2 CY CPT CHARMM 45.800 124.0000 ? ? ? 'ALLOW ARO INDOLE CCDB STRUCTURE SEARCH' CT2 NC2 C CHARMM 62.300 120.0000 ? ? ? 'ALLOW ALI POL PEP ARO 107.5->120.0 TO MAKE PLANAR ARG (KK)' CT2 NH1 C CHARMM 50.000 120.0000 ? ? ? 'ALLOW ALI PEP POL ARO NMA VIB MODES (LK)' CT2 OS CD CHARMM 40.000 109.60 ? 30.00 2.26510 'ALLOW POL PEP ACETIC ACID PURE SOLVENT' CT2 OS CD CHARMM 40.000 109.60 ? 30.00 2.26510 'ALLOW POL PEP ACETIC ACID PURE SOLVENT' CT3 CA CA CHARMM 45.800 122.3000 ? ? ? 'ALLOW ALI ARO TOLUENE 3/7/92' CT3 CA CA CHARMM 45.800 122.3000 ? ? ? 'ALLOW ALI ARO TOLUENE' CT3 CPB CPA CHARMM 65.000 126.7400 ? ? ? 'ALLOW HEM HEME (6-LIGANDED): SUBSTITUENTS' CT3 CPB CPB CHARMM 65.000 126.7500 ? ? ? 'ALLOW HEM HEME (6-LIGANDED): SUBSTITUENTS' CT3 CPH1 CPH1 CHARMM 45.800 130.0000 ? ? ? 'ALLOW ARO HIS FC=>CT2CA CA BA=> CRYSTALS' CT3 CT1 C CHARMM 52.000 108.0000 ? ? ? 'ALLOW ALI PEP POL ARO ALANINE DIPEPTIDE AB INITIO CALC (LK)' CT3 CT1 CC CHARMM 52.000 108.0000 ? ? ? 'ALLOW ALI PEP POL ARO 4/09/92 FOR ALA CTER' CT3 CT1 CC CHARMM 52.000 108.0000 ? ? ? 'ALLOW ALI PEP POL ARO FOR ALA CTER' CT3 CT1 CT1 CHARMM 53.350 108.50 ? 8.00 2.56100 'ALLOW ALI ALKANE UPDATE' CT3 CT1 CT2 CHARMM 53.350 114.00 ? 8.00 2.56100 'ALLOW ALI ALKANE UPDATE' CT3 CT1 CT3 CHARMM 53.350 114.00 ? 8.00 2.56100 'ALLOW ALI ALKANE UPDATE' CT3 CT2 CA CHARMM 51.800 107.5000 ? ? ? 'ALLOW ALI ARO ETHYLBENZENE 3/7/92' CT3 CT2 CA CHARMM 51.800 107.5000 ? ? ? 'ALLOW ALI ARO ETHYLBENZENE' CT3 CT2 CPH1 CHARMM 58.350 113.0000 ? ? ? 'ALLOW ARO HIS FROM CT2CT2CT U-B OMITTED' CT3 CT2 CT1 CHARMM 58.350 113.50 ? 11.16 2.56100 'ALLOW ALI ALKANE FREQUENCIES (MJF) ALKANE GEOMETRIES (SF)' CT3 CT2 CT2 CHARMM 58.000 115.00 ? 8.00 2.56100 'ALLOW ALI ALKANE UPDATE' CT3 CT2 CT3 CHARMM 53.350 114.00 ? 8.00 2.56100 'ALLOW ALI ALKANE UPDATE' CT3 NC2 C CHARMM 62.300 120.0000 ? ? ? 'ALLOW ALI POL PEP ARO METHYLGUANIDINIUM' CT3 NH1 C CHARMM 50.000 120.0000 ? ? ? 'ALLOW ALI PEP POL ARO NMA VIB MODES (LK)' CT3 OS CD CHARMM 40.000 109.60 ? 30.00 2.26510 'ALLOW POL PEP ACETIC ACID PURE SOLVENT' CT3 S CT2 CHARMM 34.000 95.0000 ? ? ? 'ALLOW ALI SUL ION EXPT. MEETS 3/26/92 (FL)' CT3 S CT2 CHARMM 34.000 95.0000 ? ? ? 'ALLOW ALI SUL ION EXPT. MEETS' CTL1 CTL1 CTL1 CHARMM 53.350 111.00 ? 8.00 2.561 'ALKANE 3/92' CTL1 CTL1 CTL2 CHARMM 58.350 113.50 ? 11.16 2.561 'GLYCEROL' CTL1 CTL1 CTL3 CHARMM 53.350 108.50 ? 8.00 2.561 'ALKANE 3/92' CTL1 CTL2 CTL1 CHARMM 58.350 113.50 ? 11.16 2.561 'GLYCEROL' CTL1 CTL2 CTL2 CHARMM 58.350 113.50 ? 11.16 2.561 'GLYCEROL' CTL1 CTL2 CTL3 CHARMM 58.350 113.50 ? 11.16 2.561 'GLYCEROL' CTL2 CTL1 CTL2 CHARMM 58.350 113.50 ? 11.16 2.561 'GLYCEROL' CTL2 CTL1 CTL3 CHARMM 58.350 113.50 ? 11.16 2.561 'GLYCEROL' CTL2 CTL2 CL CHARMM 52.0 108.00 ? ? ? 'ALKANE' CTL2 CTL2 CTL2 CHARMM 58.350 113.60 ? 11.16 2.561 'ALKANE 3/92' CTL2 CTL2 CTL3 CHARMM 58.000 115.00 ? 8.00 2.561 'ALKANE 3/92' CTL2 OSL PL CHARMM 20.0 120.0 ? 35.0 2.33 'PHOSPHATE' CTL2 OSL SL CHARMM 15.0 109.0 ? 27.00 1.90 'METHYLSULFATE' CTL3 CTL2 CL CHARMM 52.0 108.00 ? ? ? 'ALKANE' CTL3 NTL CTL2 CHARMM 60.0 109.5 ? 26. 2.466 'TETRAMETHYLAMMONIUM' CTL3 NTL CTL3 CHARMM 60.0 109.5 ? 26. 2.466 'TETRAMETHYLAMMONIUM' CTL3 OSL PL CHARMM 20.0 120.0 ? 35.0 2.33 'PHOSPHATE' CTL3 OSL SL CHARMM 15.0 109.0 ? 27.00 1.90 'METHYLSULFATE' CTS CBS OES CHARMM 169.0276 108.3759 ? ? ? '?' CTS CTS CTS CHARMM 167.3535 110.6156 ? ? ? '?' CTS CTS OES CHARMM 169.0276 108.3759 ? ? ? '?' CTS OES CTS CHARMM 92.5892 111.5092 ? ? ? '?' CY CPT CA CHARMM 160.000 130.6000 ? ? ? 'ALLOW ARO' CY CPT CPT CHARMM 110.000 107.4000 ? ? ? 'ALLOW ARO' CY CT2 CT1 CHARMM 58.350 114.0000 ? ? ? 'ALLOW ARO FROM TRP CRYSTAL' CY CT2 CT3 CHARMM 58.350 114.0000 ? ? ? 'ALLOW ARO FROM TRP CRYSTAL' FE CM OM CHARMM 5.0 90.0 ? ? ? 'FROM KROEKER ET AL(1980)' FE NPH CPA CHARMM 96.150 128.0500 ? ? ? 'ALLOW HEM HEME (6-LIGANDED): PORPHYRIN MACROCYCLE' FE NR2 CPH1 CHARMM 30.000 133.0000 ? ? ? 'ALLOW HEM HEME (6-LIGANDED): LIGAND LINKS' FE NR2 CPH2 CHARMM 30.000 123.0000 ? ? ? 'ALLOW HEM HEME (6-LIGANDED): LIGAND LINKS' FE OM OM CHARMM 0.0 180.0 ? ? ? 'DUMMY PARAMETER FOR PATCH AND ANALYSIS' H NA CB CHARMM 35.0 119.3 ? ? ? '?' H NA CE CHARMM 35.0 119.3 ? ? ? '?' H NH1 C CHARMM 34.000 123.0000 ? ? ? 'ALLOW PEP POL ARO NMA VIB MODES (LK)' H NH1 CT1 CHARMM 35.000 117.0000 ? ? ? 'ALLOW PEP POL ARO ALI NMA VIBRATIONAL MODES (LK)' H NH1 CT2 CHARMM 35.000 117.0000 ? ? ? 'ALLOW PEP POL ARO ALI NMA VIBRATIONAL MODES (LK)' H NH1 CT3 CHARMM 35.000 117.0000 ? ? ? 'ALLOW PEP POL ARO ALI NMA VIBRATIONAL MODES (LK)' H NH2 CC CHARMM 50.000 120.0000 ? ? ? 'ALLOW POL PEP ARO HIS 8/13/90 ACETAMIDE GEOMETRY AND VIBRATIONS' H NH2 CC CHARMM 50.000 120.0000 ? ? ? 'ALLOW POL PEP ARO HIS ACETAMIDE GEOMETRY AND VIBRATIONS' H NH2 H CHARMM 23.000 120.0000 ? ? ? 'ALLOW POL 8/13/90 ACETAMIDE GEOMETRY AND VIBRATIONS' H NH2 H CHARMM 23.000 120.0000 ? ? ? 'ALLOW POL ACETAMIDE GEOMETRY AND VIBRATIONS' H NH2 H CHARMM 40.0 125.0 ? ? ? '?' H NH3 C2 CHARMM 35.0 109.5 ? ? ? '?' H NH3 H CHARMM 35.0 109.5 ? ? ? 'FROM PARAM7' H NR1 CPH1 CHARMM 30.000 125.50 ? 20.00 2.15000 'ALLOW ARO HIS' H NR1 CPH2 CHARMM 30.000 127.00 ? 20.00 2.14000 'ALLOW ARO HIS' H NR3 CPH1 CHARMM 25.000 126.00 ? 15.00 2.13000 'ALLOW ARO HIS' H NR3 CPH2 CHARMM 25.000 126.00 ? 15.00 2.09000 'ALLOW ARO HIS' H NY CA CHARMM 28.000 126.0000 ? ? ? 'ALLOW ARO' H NY CPT CHARMM 28.000 126.0000 ? ? ? 'ALLOW ARO' H OH1 CA CHARMM 65.000 108.0000 ? ? ? 'ALLOW ALC ARO JES 8/25/89 PHENOL' H OH1 CA CHARMM 65.000 108.0000 ? ? ? 'ALLOW ALC ARO PHENOL' H OH1 CD CHARMM 55.000 115.0000 ? ? ? 'ALLOW ALC ARO PEP POL ACETIC ACID PURE SOLVENT' H OH1 CT1 CHARMM 57.500 106.0000 ? ? ? 'ALLOW ALC ARO ALI METHANOL VIB FIT' H OH1 CT2 CHARMM 57.500 106.0000 ? ? ? 'ALLOW ALC ARO ALI METHANOL VIB FIT' H OH1 CT3 CHARMM 57.500 106.0000 ? ? ? 'ALLOW ALC ARO ALI METHANOL VIB FIT' H OH2 H CHARMM 55.0 109.47 ? ? ? 'EXPERIMENTAL GEOMETRY BEND 1650 CM 1' H OH2 H CHARMM 55.0 109.47 ? ? ? 'TETRAHEDRAL FOR ST2' H OH2 LP CHARMM 55.0 109.47 ? ? ? 'TETRAHEDRAL FOR ST2' H2 N2 H2 CHARMM 35.0000 120.0 ? ? ? '?' HA C C CHARMM 50.000 120.5000 ? ? ? 'ALLOW PEP POL ARO HEME VINYL SUBSTITUENT (KK FROM PROPENE (JCS))' HA C CPB CHARMM 50.000 120.0000 ? ? ? 'ALLOW HEM HEME (6-LIGANDED): SUBSTITUENTS' HA C HA CHARMM 50.000 118.0000 ? ? ? 'ALLOW PEP POL ARO HEME VINYL SUBSTITUENT (KK FROM PROPENE (JCS))' HA C NH1 CHARMM 40.0 120.0 ? ? ? '?' HA C NH2 CHARMM 40.0 120.0 ? ? ? '?' HA C NR CHARMM 40.0 120.0 ? ? ? '?' HA C O CHARMM 85.0 121.5 ? ? ? '?' HA CA CA CHARMM 29.000 120.00 ? 25.00 2.15250 'ALLOW ARO TRP' HA CA CPT CHARMM 41.000 122.0000 ? ? ? 'ALLOW ARO INDOLE CCDB STRUCTURE SEARCH' HA CA CPT CHARMM 41.000 122.0000 ? ? ? 'ALLOW ARO INDOLE CCDB STRUCTURE SEARCH' HA CA CY CHARMM 32.000 125.00 ? 25.00 2.17300 'ALLOW ARO NEW THETA0 AND R0UB FROM INDOLE' HA CP2 CP1 CHARMM 33.430 110.10 ? 22.53 2.17900 'ALLOW ALI PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' HA CP2 CP2 CHARMM 26.500 110.10 ? 22.53 2.17900 'ALLOW ALI PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' HA CP2 CP3 CHARMM 26.500 110.10 ? 22.53 2.17900 'ALLOW ALI PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' HA CP2 HA CHARMM 35.500 109.00 ? 5.40 1.80200 'ALLOW ALI PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' HA CP3 CP2 CHARMM 26.500 110.10 ? 22.53 2.17900 'ALLOW ALI PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' HA CP3 HA CHARMM 35.500 109.00 ? 5.40 1.80200 'ALLOW ALI PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' HA CPM CPA CHARMM 12.700 117.4400 ? ? ? 'ALLOW HEM HEME (6-LIGANDED): PORPHYRIN MACROCYCLE' HA CPM FE CHARMM 0.000 180.0000 ? ? ? 'ALLOW HEM HEME (6-LIGANDED): FOR IC PARA ONLY' HA CS CT3 CHARMM 34.600 110.10 ? 22.53 2.17900 'ALLOW SUL ETHYLTHIOLATE 6-31+G* GEOM/FREQ' HA CS HA CHARMM 35.500 108.40 ? 14.00 1.77500 'ALLOW SUL METHYLTHIOLATE 6-31+G* GEOM/FREQ' HA CT HA CHARMM 40.0 109.5 ? ? ? '?' HA CT N CHARMM 50.0 109.5 ? ? ? '?' HA CT NC2 CHARMM 50.0 109.5 ? ? ? '?' HA CT NH1 CHARMM 50.0 109.5 ? ? ? '?' HA CT NH3 CHARMM 50.0 109.5 ? ? ? '?' HA CT OH1 CHARMM 50.0 109.5 ? ? ? '?' HA CT S CHARMM 40.0 109.5 ? ? ? '?' HA CT1 C CHARMM 33.000 109.50 ? 30.00 2.16300 'ALLOW ALI PEP POL ARO ALANINE DIPEPTIDE LK REPLACED' HA CT1 CD CHARMM 33.000 109.50 ? 30.00 2.16300 'ALLOW ALI PEP POL ARO ACETIC ACID PURE SOLVENT' HA CT1 CD CHARMM 33.000 109.50 ? 30.00 2.16300 'ALLOW ALI PEP POL ARO ACETIC ACID PURE SOLVENT' HA CT1 CT1 CHARMM 34.500 110.10 ? 22.53 2.17900 'ALLOW ALI ALKANE UPDATE' HA CT1 CT2 CHARMM 34.500 110.10 ? 22.53 2.17900 'ALLOW ALI ALKANE UPDATE' HA CT1 CT3 CHARMM 34.500 110.10 ? 22.53 2.17900 'ALLOW ALI ALKANE UPDATE' HA CT1 HA CHARMM 35.500 109.00 ? 5.40 1.80200 'TEST FOR TEST CPD BASED ON HA CT2 HA' HA CT2 C CHARMM 33.000 109.50 ? 30.00 2.16300 'ALLOW ALI PEP POL ARO ALANINE DIPEPTIDE LK REPLACED' HA CT2 CA CHARMM 49.300 107.5000 ? ? ? 'ALLOW ALI ARO PARALLH19 (JES)' HA CT2 CC CHARMM 33.000 109.50 ? 30.00 2.16300 'ALLOW ALI PEP POL ARO FOR ASN ASP GLN GLU AND CTERS' HA CT2 CC CHARMM 33.000 109.50 ? 30.00 2.16300 'ALLOW ALI PEP POL ARO FOR ASN ASP GLN GLU AND CTERS' HA CT2 CD CHARMM 33.000 109.50 ? 30.00 2.16300 'ALLOW ALI PEP POL ARO ACETIC ACID PURE SOLVENT' HA CT2 CE1 CHARMM 45.00 111.50 ? ? ? 'FOR 1-BUTENE; FROM PROPENE' HA CT2 CPB CHARMM 50.000 109.5000 ? ? ? 'ALLOW HEM HEME (6-LIGANDED): SUBSTITUENTS' HA CT2 CPH1 CHARMM 33.430 109.5000 ? ? ? 'ALLOW ARO HIS FROM CT2CT2HA U-B OMITTED' HA CT2 CT1 CHARMM 33.430 110.10 ? 22.53 2.17900 'ALLOW ALI ALKANE FREQUENCIES (MJF) ALKANE GEOMETRIES (SF)' HA CT2 CT2 CHARMM 26.500 110.10 ? 22.53 2.17900 'ALLOW ALI ALKANE UPDATE' HA CT2 CT3 CHARMM 34.600 110.10 ? 22.53 2.17900 'ALLOW ALI ALKANE UPDATE' HA CT2 CY CHARMM 33.430 109.5000 ? ? ? 'ALLOW ARO FROM CT2CT2HA (U-B OMITTED) FOR JOANNA' HA CT2 HA CHARMM 35.500 109.00 ? 5.40 1.80200 'ALLOW ALI ALKANE UPDATE' HA CT3 C CHARMM 33.000 109.50 ? 30.00 2.16300 'ALLOW ALI PEP POL ARO ALANINE DIPEPTIDE LK REPLACED' HA CT3 CA CHARMM 49.300 107.5000 ? ? ? 'ALLOW ALI ARO TOLUENE' HA CT3 CC CHARMM 33.000 109.50 ? 30.00 2.16300 'ALLOW ALI PEP POL ARO FOR ASN ASP GLN GLU AND CTERS' HA CT3 CC CHARMM 33.000 109.50 ? 30.00 2.16300 'ALLOW ALI PEP POL ARO FOR ASN ASP GLN GLU AND CTERS' HA CT3 CD CHARMM 33.000 109.50 ? 30.00 2.16300 'ALLOW ALI PEP POL ARO ACETIC ACID PURE SOLVENT' HA CT3 CD CHARMM 33.000 109.50 ? 30.00 2.16300 'ALLOW ALI PEP POL ARO ACETIC ACID PURE SOLVENT' HA CT3 CE1 CHARMM 42.00 111.50 ? ? ? 'FOR 2-BUTENE' HA CT3 CPB CHARMM 50.000 109.5000 ? ? ? 'ALLOW HEM HEME (6-LIGANDED): SUBSTITUENTS' HA CT3 CPH1 CHARMM 33.430 109.5000 ? ? ? 'ALLOW ARO HIS FROM CT2CT2HA U-B OMITTED' HA CT3 CS CHARMM 34.600 110.10 ? 22.53 2.17900 'ALLOW SUL ETHYLTHIOLATE 6-31+G* GEOM/FREQ' HA CT3 CT1 CHARMM 33.430 110.10 ? 22.53 2.17900 'ALLOW ALI ALKANE FREQUENCIES (MJF) ALKANE GEOMETRIES (SF)' HA CT3 CT2 CHARMM 34.600 110.10 ? 22.53 2.17900 'ALLOW ALI ALKANE UPDATE' HA CT3 CT3 CHARMM 37.500 110.10 ? 22.53 2.17900 'ALLOW ALI ALKANE UPDATE' HA CT3 HA CHARMM 35.500 108.40 ? 5.40 1.80200 'ALLOW ALI ALKANE UPDATE' HA CY CA CHARMM 20.000 126.40 ? 25.00 2.18600 'ALLOW ARO NEW THETA0 AND R0UB FROM INDOLE' HA CY CPT CHARMM 32.000 126.40 ? 25.00 2.25500 'ALLOW ARO NEW THETA0 AND R0UB FROM INDOLE' HA1 CE1 CE1 CHARMM 52.00 119.50 ? ? ? 'FOR 2-BUTENE' HA1 CE1 CE2 CHARMM 42.00 118.00 ? ? ? 'FOR PROPENE' HA1 CE1 CT2 CHARMM 40.00 116.00 ? ? ? 'FOR 1-BUTENE; FROM PROPENE' HA1 CE1 CT3 CHARMM 22.00 117.00 ? ? ? 'FOR PROPENE' HA2 CE2 CE1 CHARMM 45.00 120.50 ? ? ? 'FOR PROPENE' HA2 CE2 CE2 CHARMM 55.50 120.50 ? ? ? 'FOR ETHENE' HA2 CE2 HA2 CHARMM 19.00 119.00 ? ? ? 'FOR PROPENE' HAL CTL1 CTL1 CHARMM 34.500 110.10 ? 22.53 2.179 'ALKANE 3/92' HAL CTL1 CTL2 CHARMM 34.500 110.10 ? 22.53 2.179 'ALKANE 3/92' HAL CTL1 CTL3 CHARMM 34.500 110.10 ? 22.53 2.179 'ALKANE 3/92' HAL CTL1 OSL CHARMM 60.0 109.5 ? ? ? 'PHOSPHATE' HAL CTL2 CEL1 CHARMM 45.00 111.50 ? ? ? '1-BUTENE; FROM PROPENE' HAL CTL2 CL CHARMM 33.00 109.50 ? 30.00 2.163 'METHYL ACETATE' HAL CTL2 CTL1 CHARMM 26.500 110.10 ? 22.53 2.179 'ALKANE 3/92' HAL CTL2 CTL2 CHARMM 26.500 110.10 ? 22.53 2.179 'ALKANE 3/92' HAL CTL2 CTL3 CHARMM 34.600 110.10 ? 22.53 2.179 'ALKANE 3/92' HAL CTL2 HAL CHARMM 35.500 109.00 ? 5.40 1.80200 'ALKANE 3/92' HAL CTL2 OSL CHARMM 60.0 109.5 ? ? ? 'PHOSPHATE' HAL CTL3 CEL1 CHARMM 42.00 111.50 ? ? ? '2-BUTENE' HAL CTL3 CL CHARMM 33.00 109.50 ? 30.00 2.163 'METHYL ACETATE' HAL CTL3 CTL1 CHARMM 33.430 110.10 ? 22.53 2.179 'ALKANE 3/92' HAL CTL3 CTL2 CHARMM 34.600 110.10 ? 22.53 2.179 'ALKANE 3/92' HAL CTL3 CTL3 CHARMM 37.500 110.10 ? 22.53 2.179 'ALKANE 3/92' HAL CTL3 HAL CHARMM 35.500 108.40 ? 5.40 1.80200 'ALKANE 3/92' HAL CTL3 OSL CHARMM 60.0 109.5 ? ? ? 'PHOSPHATE' HAL1 CEL1 CEL1 CHARMM 52.00 119.50 ? ? ? '2-BUTENE' HAL1 CEL1 CEL2 CHARMM 42.00 118.00 ? ? ? 'PROPENE' HAL1 CEL1 CTL2 CHARMM 40.00 116.00 ? ? ? '1-BUTENE; FROM PROPENE' HAL1 CEL1 CTL3 CHARMM 22.00 117.00 ? ? ? 'PROPENE' HAL2 CEL2 CEL1 CHARMM 45.00 120.50 ? ? ? 'PROPENE' HAL2 CEL2 CEL2 CHARMM 55.50 120.50 ? ? ? 'ETHENE' HAL2 CEL2 HAL2 CHARMM 19.00 119.00 ? ? ? 'PROPENE' HAS CBS CTS CHARMM 42.9062 109.7502 ? ? ? '?' HAS CBS OES CHARMM 62.2500 106.4025 ? ? ? '?' HAS CBS OHS CHARMM 52.5070 109.3850 ? ? ? '?' HAS CTS CBS CHARMM 42.9062 109.7502 ? ? ? '?' HAS CTS CTS CHARMM 42.9062 109.7502 ? ? ? '?' HAS CTS HAS CHARMM 36.8220 106.1784 ? ? ? '?' HAS CTS OES CHARMM 62.2500 106.4025 ? ? ? '?' HAS CTS OHS CHARMM 52.5070 109.3850 ? ? ? '?' HB CP1 C CHARMM 50.000 112.0000 ? ? ? 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' HB CP1 CC CHARMM 50.000 112.0000 ? ? ? 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' HB CP1 CD CHARMM 50.000 112.0000 ? ? ? 'ALLOW PEP POL PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' HB CP1 CP2 CHARMM 35.000 118.0000 ? ? ? 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' HB CT1 C CHARMM 50.000 109.5000 ? ? ? 'ALLOW PEP ALANINE DIPEPTIDE AB INITIO CALC (LK)' HB CT1 CC CHARMM 50.000 109.5000 ? ? ? 'ALLOW PEP POL FOR ASN ASP GLN GLU AND CTERS' HB CT1 CC CHARMM 50.000 109.5000 ? ? ? 'ALLOW PEP POL FOR ASN ASP GLN GLU AND CTERS' HB CT1 CD CHARMM 50.000 109.5000 ? ? ? 'ALLOW PEP POL ACETIC ACID PURE SOLVENT' HB CT1 CD CHARMM 50.000 109.5000 ? ? ? 'ALLOW PEP POL ACETIC ACID PURE SOLVENT' HB CT1 CT1 CHARMM 35.000 111.0000 ? ? ? 'ALLOW PEP ALANINE DIPEPTIDE AB INITIO CALC (LK)' HB CT1 CT2 CHARMM 35.000 111.0000 ? ? ? 'ALLOW PEP ALANINE DIPEPTIDE AB INITIO CALC (LK)' HB CT1 CT3 CHARMM 35.000 111.0000 ? ? ? 'ALLOW PEP ALANINE DIPEPTIDE AB INITIO CALC (LK)' HB CT2 C CHARMM 50.000 109.5000 ? ? ? 'ALLOW PEP ALANINE DIPEPTIDE AB INITIO CALC (LK)' HB CT2 CC CHARMM 50.000 109.5000 ? ? ? 'ALLOW PEP POL FOR ASN ASP GLN GLU AND CTERS' HB CT2 CC CHARMM 50.000 109.5000 ? ? ? 'ALLOW PEP POL FOR ASN ASP GLN GLU AND CTERS' HB CT2 CD CHARMM 50.000 109.5000 ? ? ? 'ALLOW PEP POL ACETIC ACID PURE SOLVENT' HB CT2 CD CHARMM 50.000 109.5000 ? ? ? 'ALLOW PEP POL ACETIC ACID PURE SOLVENT' HB CT2 HB CHARMM 36.000 115.0000 ? ? ? 'ALLOW PEP ALANINE DIPEPTIDE AB INITIO CALC (LK)' HB CT3 C CHARMM 50.000 109.5000 ? ? ? 'ALLOW PEP ALANINE DIPEPTIDE AB INITIO CALC (LK)' HC NC2 C CHARMM 49.000 120.0000 ? ? ? 'ALLOW POL PEP ARO 35.3->49.0 GUANIDINIUM (KK)' HC NC2 CT2 CHARMM 40.400 120.0000 ? ? ? 'ALLOW POL ALI 107.5->120.0 TO MAKE PLANAR ARG (KK)' HC NC2 CT3 CHARMM 40.400 120.0000 ? ? ? 'ALLOW POL ALI METHYLGUANIDINIUM' HC NC2 HC CHARMM 25.000 120.0000 ? ? ? 'ALLOW POL 40.0->25.0 GUANIDINIUM (KK)' HC NC2 HC CHARMM 40.0 120.0 ? ? ? '?' HC NH2 CT2 CHARMM 50.000 111.0000 ? ? ? 'ALLOW POL FROM HC NH2 CT3 NEUTRAL GLYCINE' HC NH2 CT3 CHARMM 50.000 111.0000 ? ? ? 'ALLOW POL METHYLAMINE GEOM/FREQ 6/2/92' HC NH2 CT3 CHARMM 50.000 111.0000 ? ? ? 'ALLOW POL METHYLAMINE GEOM/FREQ' HC NH2 HC CHARMM 39.000 106.5000 ? ? ? 'ALLOW POL 40.0->25.0 GUANIDINIUM (KK)' HC NH3 CT1 CHARMM 30.000 109.50 ? 20.00 2.07400 'ALLOW POL ALI NEW STRETCH AND BEND; METHYLAMMONIUM (KK 03/10/92)' HC NH3 CT1 CHARMM 30.000 109.50 ? 20.00 2.07400 'ALLOW POL ALI NEW STRETCH AND BEND; METHYLAMMONIUM' HC NH3 CT2 CHARMM 30.000 109.50 ? 20.00 2.07400 'ALLOW POL ALI NEW STRETCH AND BEND; METHYLAMMONIUM (KK 03/10/92)' HC NH3 CT2 CHARMM 30.000 109.50 ? 20.00 2.07400 'ALLOW POL ALI NEW STRETCH AND BEND; METHYLAMMONIUM' HC NH3 CT3 CHARMM 30.000 109.50 ? 20.00 2.07400 'ALLOW POL ALI NEW STRETCH AND BEND; METHYLAMMONIUM (KK 03/10/92)' HC NH3 CT3 CHARMM 30.000 109.50 ? 20.00 2.07400 'ALLOW POL ALI NEW STRETCH AND BEND; METHYLAMMONIUM' HC NH3 HC CHARMM 40.0 109.5 ? ? ? '?' HC NH3 HC CHARMM 44.000 109.5000 ? ? ? 'ALLOW POL NEW STRETCH AND BEND; METHYLAMMONIUM (KK 03/10/92)' HC NH3 HC CHARMM 44.000 109.5000 ? ? ? 'ALLOW POL NEW STRETCH AND BEND; METHYLAMMONIUM' HC NP CP1 CHARMM 33.000 109.50 ? 4.00 2.05600 'ALLOW POL ALI PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' HC NP CP3 CHARMM 33.000 109.50 ? 4.00 2.05600 'ALLOW POL ALI PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' HC NP HC CHARMM 51.000 107.5000 ? ? ? 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' HCL NH3L CTL2 CHARMM 33.0 109.50 ? 4.00 2.056 'ETHANOLAMINE' HCL NH3L HCL CHARMM 41.0 109.50 ? ? ? 'ETHANOLAMINE' HL CTL2 CTL2 CHARMM 33.430 110.10 ? 22.53 2.179 'ALKANE' HL CTL2 CTL3 CHARMM 33.430 110.10 ? 22.53 2.179 'ALKANE' HL CTL2 HL CHARMM 24.0 109.50 ? 28. 1.767 'TETRAMETHYLAMMONIUM' HL CTL3 HL CHARMM 24.0 109.50 ? 28. 1.767 'TETRAMETHYLAMMONIUM' HN1 NN1 HN1 CHARMM 32.0 120.0 ? ? ? 'PAR_A5' HN1 NN5 HN1 CHARMM 39.0 106.0 ? ? ? 'SUGAR MODEL' HN3 CN3 NN2 CHARMM 30.0 113.8 ? ? ? 'C U' HN3 CN3C NN2 CHARMM 42.0 119.0 ? ? ? 'NAD/PPI' HN3 CN4 NN2 CHARMM 40.0 119.0 ? ? ? 'G A PAR_A9 9/30/91' HN3 CN4 NN2 CHARMM 40.0 119.0 ? ? ? 'G A PAR_A9' HN3 CN4 NN2G CHARMM 35.0 114.75 ? ? ? 'INOSINE 2/94' HN3 CN4 NN2G CHARMM 35.0 114.75 ? ? ? 'INOSINE' HN3 CN4 NN3A CHARMM 35.0 114.75 ? ? ? 'A PAR_A9 9/30/91' HN3 CN4 NN3A CHARMM 35.0 114.75 ? ? ? 'A PAR_A9' HN3 CN4 NN3I CHARMM 35.0 115.75 ? ? ? 'INOSINE 2/94' HN3 CN4 NN3I CHARMM 35.0 115.75 ? ? ? 'INOSINE' HN3 CN4 NN4 CHARMM 40.0 126.7 ? ? ? 'G A PAR_A9 9/30/91' HN3 CN4 NN4 CHARMM 40.0 126.7 ? ? ? 'G A PAR_A9' HN3B CN3B NN2 CHARMM 80.0 117.5 ? ? ? 'NAD/PPI' HN4 ON4 P CHARMM 30.0 115.0 ? 40.0 2.35 'MP_1' HN5 ON5 CN6 CHARMM 57.5 106.0 ? ? ? 'RIBOSE MEOH' HN5 ON5 CN6 CHARMM 57.5 106.0 ? ? ? 'RIBOSE MEOH' HN5 ON5 CN7 CHARMM 57.5 106.0 ? ? ? 'RIBOSE MEOH' HN5 ON5 CN7 CHARMM 57.5 106.0 ? ? ? 'RIBOSE MEOH' HN5 ON5 CN8 CHARMM 57.5 106.0 ? ? ? 'RIBOSE MEOH' HN5 ON5 CN8 CHARMM 57.5 106.0 ? ? ? 'RIBOSE MEOH' HN5 ON5 CN9 CHARMM 57.5 106.0 ? ? ? 'RIBOSE MEOH' HN5 ON5 CN9 CHARMM 57.5 106.0 ? ? ? 'RIBOSE MEOH' HN6 CN6 CN6 CHARMM 34.5 110.1 ? 22.53 2.179 'ALKANES SACRED' HN6 CN6 CN6B CHARMM 34.5 110.1 ? 22.53 2.179 'ALKANES SACRED' HN6 CN6 CN6C CHARMM 34.5 110.1 ? 22.53 2.179 'ALKANES FREE' HN6 CN6 CN7 CHARMM 34.5 110.1 ? 22.53 2.179 'ALKANES SACRED' HN6 CN6 CN8 CHARMM 34.5 110.1 ? 22.53 2.179 'ALKANES FREE' HN6 CN6 CN9 CHARMM 34.5 110.1 ? 22.53 2.179 'ALKANES SACRED' HN6 CN6 HN6 CHARMM 35.5 109.0 ? 5.40 1.802 'ALKANES FREE' HN6 CN6 ON2 CHARMM 60.0 109.5 ? ? ? 'FROM HN7 CN7 ON2' HN6 CN6 ON5 CHARMM 45.9 108.89 ? ? ? 'RIBOSE MEOH' HN6 CN6 ON5 CHARMM 45.9 108.89 ? ? ? 'RIBOSE MEOH' HN6 CN6 ON6 CHARMM 45.2 107.24 ? ? ? 'RIBOSE' HN6 CN6B CN6 CHARMM 34.5 110.1 ? 22.53 2.179 'ALKANES SACRED' HN6 CN6B CN6C CHARMM 34.5 110.1 ? 22.53 2.179 'ALKANES FREE' HN6 CN6B NN2 CHARMM 43.0 111.0 ? ? ? 'RIBOSE' HN6 CN6B ON6 CHARMM 45.2 107.24 ? ? ? 'RIBOSE' HN6 CN6C CN6 CHARMM 33.4 110.1 ? 22.53 2.179 'ALKANES FREE' HN6 CN6C CN6B CHARMM 33.4 110.1 ? 22.53 2.179 'ALKANES FREE' HN6 CN6C HN6 CHARMM 35.5 109.0 ? 5.40 1.802 'ALKANES FREE' HN7 CN7 ON5 CHARMM 45.9 108.89 ? ? ? 'RIBOSE MEOH' HN7 CN7 ON5 CHARMM 45.9 108.89 ? ? ? 'RIBOSE MEOH' HN7 CN8 HN7 CHARMM 35.5 109.00 ? 5.40 1.802 'ALKANES SACRED' HN7 CN8 NN2 CHARMM 33.43 110.1 ? ? ? 'FOR 9-M-ADE(THY) ADM' HN7 CN8 ON2 CHARMM 60.0 109.5 ? ? ? 'DMP' HN7 CN8 ON5 CHARMM 45.9 108.89 ? ? ? 'RIBOSE MEOH' HN7 CN8 ON5 CHARMM 45.9 108.89 ? ? ? 'RIBOSE MEOH' HN7 CN9 HN7 CHARMM 35.50 108.40 ? 5.40 1.802 'ALKANES SACRED' HN7 CN9 NN2 CHARMM 33.43 110.1 ? ? ? 'FOR 9-M-ADE(THY) ADM' HN7 CN9 ON2 CHARMM 60.0 109.5 ? ? ? 'DMP' HO OH C2 CHARMM 46.5000 107.3 ? ? ? '?' HO OH CH CHARMM 46.5000 107.3 ? ? ? '?' HO OH P CHARMM 46.5000 107.3 ? ? ? '?' HO OS C2 CHARMM 46.5000 107.3 ? ? ? '?' HO OS CH CHARMM 46.5000 107.3 ? ? ? '?' HO OSS C2 CHARMM 46.5000 107.3 ? ? ? '?' HO OSS CH CHARMM 46.5000 107.3 ? ? ? '?' HO OST C2 CHARMM 46.5000 107.3 ? ? ? '?' HO OST CH CHARMM 46.5000 107.3 ? ? ? '?' HOL OHL CL CHARMM 55.0 115.0 ? ? ? 'ACETIC ACID' HOL OHL CTL1 CHARMM 57.500 106.00 ? ? ? 'GLYCEROL' HOL OHL CTL2 CHARMM 57.500 106.00 ? ? ? 'GLYCEROL' HOL OHL CTL3 CHARMM 57.500 106.00 ? ? ? 'GLYCEROL' HOL OHL PL CHARMM 30.0 115.0 ? 40.0 2.30 'PHOSPHATE' HOS OHS CBS CHARMM 57.5478 109.1722 ? ? ? '?' HOS OHS CTS CHARMM 57.5478 109.1722 ? ? ? '?' HP CA CA CHARMM 30.000 120.00 ? 22.00 2.15250 'ALLOW ARO BENZENE' HP CA CA CHARMM 30.000 120.00 ? 22.00 2.15250 'ALLOW ARO JES 8/25/89 BENZENE' HP CA CPT CHARMM 30.000 122.00 ? 22.00 2.14600 'ALLOW ARO' HP CA CY CHARMM 32.000 125.00 ? 25.00 2.17300 'ALLOW ARO NEW THETA0 AND R0UB FROM INDOLE' HP CY CA CHARMM 32.000 126.40 ? 25.00 2.18600 'ALLOW ARO' HP CY CPT CHARMM 32.000 126.40 ? 25.00 2.25500 'ALLOW ARO NEW THETA0 AND R0UB FROM INDOLE' HR1 CPH1 CPH1 CHARMM 22.000 130.00 ? 15.00 2.21500 'ALLOW ARO HIS' HR1 CPH1 CPH1 CHARMM 22.000 130.00 ? 15.00 2.21500 'ALLOW ARO HIS' HR3 CPH1 CPH1 CHARMM 25.000 130.00 ? 20.00 2.20000 'ALLOW ARO 3/24/92 MAINTAIN OLD ALIPHATIC H VDW PARAMS' HR3 CPH1 CPH1 CHARMM 25.000 130.00 ? 20.00 2.20000 'ALLOW ARO MAINTAIN OLD ALIPHATIC H VDW PARAMS' HS S CT2 CHARMM 38.800 95.0000 ? ? ? 'ALLOW SUL ION ALI METHANETHIOL PURE SOLVENT 6/22/92' HS S CT2 CHARMM 38.800 95.0000 ? ? ? 'ALLOW SUL ION ALI METHANETHIOL PURE SOLVENT' HS S CT3 CHARMM 43.000 95.0000 ? ? ? 'ALLOW SUL ION ALI METHANETHIOL PURE SOLVENT 6/22/92' HS S CT3 CHARMM 43.000 95.0000 ? ? ? 'ALLOW SUL ION ALI METHANETHIOL PURE SOLVENT' HT OT HT CHARMM 55.0 104.52 ? ? ? '?' HT OT HT CHARMM 55.0 104.52 ? ? ? 'FROM TIPS3P GEOMETRY' HT OT HT CHARMM 55.0 104.52 ? ? ? 'TIPS WATER FROM PARAM6/LN' HT OT HT CHARMM 55.000 104.5200 ? ? ? 'ALLOW WAT TIP3P GEOMETRY' LP OH2 H CHARMM 55.0 109.47 ? ? ? '?' LP OH2 LP CHARMM 55.0 109.47 ? ? ? 'FROM PARAM6/LN' LP OH2 LP CHARMM 55.0 109.47 ? ? ? 'TETRAHEDRAL FOR ST2' N C CP1 CHARMM 20.000 112.5000 ? ? ? 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' N C CT1 CHARMM 20.000 112.5000 ? ? ? 'ALLOW ALI PEP POL ARO PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' N C CT2 CHARMM 20.000 112.5000 ? ? ? 'ALLOW ALI PEP POL ARO PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' N C CT3 CHARMM 20.000 112.5000 ? ? ? 'ALLOW ALI PEP POL ARO PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' N C O CHARMM 85.0 121.0 ? ? ? '?' N CP1 C CHARMM 50.000 108.2000 ? ? ? 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' N CP1 CC CHARMM 50.000 108.2000 ? ? ? 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' N CP1 CD CHARMM 50.000 108.2000 ? ? ? 'ALLOW PRO PEP 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' N CP1 CP2 CHARMM 70.000 110.8000 ? ? ? 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' N CP1 HB CHARMM 48.000 112.0000 ? ? ? 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' N CP3 CP2 CHARMM 70.000 110.5000 ? ? ? 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' N CP3 HA CHARMM 48.000 108.0000 ? ? ? 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' N2 CA CF CHARMM 70.0000 120.1 ? ? ? '?' N2 CA CS CHARMM 70.0 120.1 ? ? ? '?' N2 CA NA CHARMM 70.0000 116.0 ? ? ? '?' N2 CA NB CHARMM 70.0000 118.3 ? ? ? '?' N2 CA NC CHARMM 70.0000 119.8 ? ? ? '?' N2 CH CB CHARMM 46.5 123.5 ? ? ? '?' NA C C2 CHARMM 70.0 114.1 ? ? ? '?' NA C NA CHARMM 62.0 115.4 ? ? ? 'URA' NA C O CHARMM 70.0000 120.6 ? ? ? '?' NA C OS CHARMM 70.0 120.0 ? ? ? 'ANGLE' NA C OSS CHARMM 70.0 120.0 ? ? ? 'ANGLE' NA C OST CHARMM 70.0 120.0 ? ? ? 'ANGLE' NA CA C2 CHARMM 70.0 125.0 ? ? ? 'ANGLE' NA CA CA CHARMM 70.0 110.4 ? ? ? '?' NA CB NA CHARMM 70.0000 126.0 ? ? ? 'WYE' NA CB NB CHARMM 70.0 126.0 ? ? ? 'WYE' NA CF CF CHARMM 116.0000 121.20 ? ? ? 'URA' NA CH CB CHARMM 46.5 117.3 ? ? ? '?' NA CH N2 CHARMM 46.5 116.0 ? ? ? '?' NB CA C3 CHARMM 70.0 123.0 ? ? ? '?' NB CA CA CHARMM 70.0 110.0 ? ? ? '?' NB CE NA CHARMM 70.0000 113.9 ? ? ? '?' NB CE NS CHARMM 70.0000 113.9 ? ? ? '?' NC C O CHARMM 70.0000 122.5 ? ? ? '?' NC CA CS CHARMM 70.0 121.5 ? ? ? '?' NC CA NA CHARMM 70.0000 123.3 ? ? ? '?' NC CA NC CHARMM 70.0 129.1 ? ? ? '?' NC CB CB CHARMM 116.0000 127.7 ? ? ? '?' NC CB NA CHARMM 70.0000 126.0 ? ? ? '?' NC CB NS CHARMM 70.0000 126.0 ? ? ? '?' NC CE CB CHARMM 70.0 117.3 ? ? ? '?' NC CE NA CHARMM 70.0 129.1 ? ? ? '?' NC CE NC CHARMM 70.0000 129.1 ? ? ? '?' NC2 C NC2 CHARMM 52.000 120.00 ? 90.00 2.36420 'ALLOW POL PEP ARO CHANGED FROM 60.0/120.3 FOR GUANIDINIUM (KK)' NC2 C NC2 CHARMM 52.000 120.00 ? 90.00 2.36420 'ALLOW POL PEP ARO FOR GUANIDINIUM (KK)' NC2 C NC2 CHARMM 70.0 120.0 ? ? ? '?' NC2 C NH1 CHARMM 70.0 120.0 ? ? ? '?' NC2 CT2 CT2 CHARMM 67.700 107.5000 ? ? ? 'ALLOW ALI POL ARG (DS)' NC2 CT2 HA CHARMM 51.500 107.5000 ? ? ? 'ALLOW ALI POL ARG (DS)' NC2 CT3 HA CHARMM 51.500 107.5000 ? ? ? 'ALLOW ALI POL METHYLGUANIDINIUM' NH1 C CP1 CHARMM 80.000 116.5000 ? ? ? 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' NH1 C CT1 CHARMM 80.000 116.5000 ? ? ? 'ALLOW ALI PEP POL ARO NMA VIB MODES (LK)' NH1 C CT2 CHARMM 80.000 116.5000 ? ? ? 'ALLOW ALI PEP POL ARO NMA VIB MODES (LK)' NH1 C CT3 CHARMM 80.000 116.5000 ? ? ? 'ALLOW ALI PEP POL ARO NMA VIB MODES (LK)' NH1 C NR CHARMM 70.0 120.0 ? ? ? '?' NH1 C O CHARMM 65.0 121.0 ? ? ? '?' NH1 CR1E NH1 CHARMM 70.0 109.0 ? ? ? '?' NH1 CR1E NR CHARMM 70.0 109.0 ? ? ? '?' NH1 CT1 C CHARMM 50.000 107.0000 ? ? ? 'ALLOW PEP POL ARO ALI ALANINE DIPEPTIDE AB INITIO CALC (LK)' NH1 CT1 CC CHARMM 50.000 107.0000 ? ? ? 'ALLOW PEP POL ARO ALI FOR ASN ASP GLN GLU AND CTERS' NH1 CT1 CD CHARMM 50.000 107.0000 ? ? ? 'ALLOW PEP POL ARO ALI ACETIC ACID PURE SOLVENT' NH1 CT1 CT1 CHARMM 70.000 113.5000 ? ? ? 'ALLOW ALI PEP POL ARO ALANINE DIPEPTIDE AB INITIO CALC (LK)' NH1 CT1 CT2 CHARMM 70.000 113.5000 ? ? ? 'ALLOW ALI PEP POL ARO ALANINE DIPEPTIDE AB INITIO CALC (LK)' NH1 CT1 CT3 CHARMM 70.000 113.5000 ? ? ? 'ALLOW ALI PEP POL ARO ALANINE DIPEPTIDE AB INITIO CALC (LK)' NH1 CT1 HB CHARMM 48.000 108.0000 ? ? ? 'ALLOW PEP ALANINE DIPEPTIDE AB INITIO CALC (LK)' NH1 CT2 C CHARMM 50.000 107.0000 ? ? ? 'ALLOW PEP POL ARO ALI ALANINE DIPEPTIDE AB INITIO CALC (LK)' NH1 CT2 CC CHARMM 50.000 107.0000 ? ? ? 'ALLOW PEP POL ARO ALI 5/20/92 FOR ASN ASP GLN GLU AND CTERS' NH1 CT2 CC CHARMM 50.000 107.0000 ? ? ? 'ALLOW PEP POL ARO ALI FOR ASN ASP GLN GLU AND CTERS' NH1 CT2 CD CHARMM 50.000 107.0000 ? ? ? 'ALLOW PEP POL ARO ALI ACETIC ACID PURE SOLVENT' NH1 CT2 CD CHARMM 50.000 107.0000 ? ? ? 'ALLOW PEP POL ARO ALI ACETIC ACID PURE SOLVENT' NH1 CT2 CT2 CHARMM 70.000 113.5000 ? ? ? 'ALLOW ALI PEP POL ARO FROM NH1 CT1 CT2 FOR LACTAMS' NH1 CT2 HA CHARMM 51.500 109.5000 ? ? ? 'ALLOW ALI PEP POL ARO FROM NH1 CT3 HA FOR LACTAMS' NH1 CT2 HB CHARMM 48.000 108.0000 ? ? ? 'ALLOW PEP ALANINE DIPEPTIDE AB INITIO CALC (LK)' NH1 CT3 HA CHARMM 51.500 109.5000 ? ? ? 'ALLOW ALI PEP POL ARO NMA CRYSTAL (JCS)' NH2 C O CHARMM 65.0 121.0 ? ? ? '?' NH2 CC CP1 CHARMM 80.000 112.5000 ? ? ? 'ALLOW ALI PEP POL ARO PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' NH2 CC CT1 CHARMM 50.000 116.50 ? 50.00 2.45000 'ALLOW ALI PEP POL ARO 8/13/90 ACETAMIDE GEOMETRY AND VIBRATIONS' NH2 CC CT1 CHARMM 50.000 116.50 ? 50.00 2.45000 'ALLOW ALI PEP POL ARO ACETAMIDE GEOMETRY AND VIBRATIONS' NH2 CC CT2 CHARMM 50.000 116.50 ? 50.00 2.45000 'ALLOW ALI PEP POL ARO 8/13/90 ACETAMIDE GEOMETRY AND VIBRATIONS' NH2 CC CT2 CHARMM 50.000 116.50 ? 50.00 2.45000 'ALLOW ALI PEP POL ARO ACETAMIDE GEOMETRY AND VIBRATIONS' NH2 CC CT3 CHARMM 50.000 116.50 ? 50.00 2.45000 'ALLOW ALI PEP POL ARO 8/13/90 ACETAMIDE GEOMETRY AND VIBRATIONS' NH2 CC CT3 CHARMM 50.000 116.50 ? 50.00 2.45000 'ALLOW ALI PEP POL ARO ACETAMIDE GEOMETRY AND VIBRATIONS' NH2 CC HA CHARMM 44.000 111.00 ? 50.00 1.98000 'ALLOW POL 5/13/91 FORMAMIDE GEOMETRY AND VIBRATIONS' NH2 CC HA CHARMM 44.000 111.00 ? 50.00 1.98000 'ALLOW POL FORMAMIDE GEOMETRY AND VIBRATIONS' NH2 CT2 CD CHARMM 52.000 108.0000 ? ? ? 'FROM CT2 CT2 CD NEUTRAL GLYCINE' NH2 CT2 HB CHARMM 38.000 109.50 ? 50.00 2.14000 'FROM NH2 CT3 HA NEUTRAL GLYCINE' NH2 CT3 HA CHARMM 38.000 109.50 ? 50.00 2.14000 'ALLOW POL METHYLAMINE GEOM/FREQ 6/2/92' NH2 CT3 HA CHARMM 38.000 109.50 ? 50.00 2.14000 'ALLOW POL METHYLAMINE GEOM/FREQ' NH3 CT1 C CHARMM 43.700 110.0000 ? ? ? 'ALLOW PEP POL ARO ALI NEW ALIPHATICS 2/3/92' NH3 CT1 C CHARMM 43.700 110.0000 ? ? ? 'ALLOW PEP POL ARO ALI NEW ALIPHATICS' NH3 CT1 CC CHARMM 43.700 110.0000 ? ? ? 'ALLOW PEP POL ARO ALI FOR ASN ASP GLN GLU AND CTERS' NH3 CT1 CC CHARMM 43.700 110.0000 ? ? ? 'ALLOW PEP POL ARO ALI FOR ASN ASP GLN GLU AND CTERS' NH3 CT1 CT1 CHARMM 67.700 110.0000 ? ? ? 'ALLOW ALI POL NEW ALIPHATICS 2/3/92' NH3 CT1 CT1 CHARMM 67.700 110.0000 ? ? ? 'ALLOW ALI POL NEW ALIPHATICS' NH3 CT1 CT2 CHARMM 67.700 110.0000 ? ? ? 'ALLOW ALI POL NEW ALIPHATICS 2/3/92' NH3 CT1 CT2 CHARMM 67.700 110.0000 ? ? ? 'ALLOW ALI POL NEW ALIPHATICS' NH3 CT1 CT3 CHARMM 67.700 110.0000 ? ? ? 'ALLOW ALI POL NEW ALIPHATICS 2/3/92' NH3 CT1 CT3 CHARMM 67.700 110.0000 ? ? ? 'ALLOW ALI POL NEW ALIPHATICS' NH3 CT1 HB CHARMM 51.500 107.5000 ? ? ? 'ALLOW ALI POL PEP NEW ALIPHATICS 2/3/92' NH3 CT1 HB CHARMM 51.500 107.5000 ? ? ? 'ALLOW ALI POL PEP NEW ALIPHATICS' NH3 CT2 C CHARMM 43.700 110.0000 ? ? ? 'ALLOW PEP POL ARO ALI ALANINE (JCS)' NH3 CT2 CC CHARMM 43.700 110.0000 ? ? ? 'ALLOW PEP POL ARO ALI FOR ASN ASP GLN GLU AND CTERS' NH3 CT2 CC CHARMM 43.700 110.0000 ? ? ? 'ALLOW PEP POL ARO ALI FOR ASN ASP GLN GLU AND CTERS' NH3 CT2 CD CHARMM 43.700 110.0000 ? ? ? 'ALLOW PEP POL ARO ALI ACETIC ACID PURE SOLVENT' NH3 CT2 CT2 CHARMM 67.700 110.0000 ? ? ? 'ALLOW ALI POL ALANINE (JCS)' NH3 CT2 HA CHARMM 45.000 107.50 ? 35.00 2.10100 'ALLOW ALI POL NEW STRETCH AND BEND; METHYLAMMONIUM (KK 03/10/92)' NH3 CT2 HA CHARMM 45.000 107.50 ? 35.00 2.10100 'ALLOW ALI POL NEW STRETCH AND BEND; METHYLAMMONIUM' NH3 CT2 HB CHARMM 51.500 107.5000 ? ? ? 'ALLOW ALI POL PEP FOR USE ON NTER -- FROM NH3 CT2HA (JCS) -- (LK)' NH3 CT3 HA CHARMM 45.000 107.50 ? 35.00 2.10100 'ALLOW ALI POL NEW STRETCH AND BEND; METHYLAMMONIUM (KK 03/10/92)' NH3 CT3 HA CHARMM 45.000 107.50 ? 35.00 2.10100 'ALLOW ALI POL NEW STRETCH AND BEND; METHYLAMMONIUM' NH3L CTL2 CTL2 CHARMM 67.7 110.00 ? ? ? 'ETHANOLAMINE' NH3L CTL2 HAL CHARMM 45.0 107.50 ? 35.00 2.0836 'ETHANOLAMINE' NN1 CN1A ON1 CHARMM 85.0 128.5 ? 20.0 2.17 'NAD/PPI' NN1 CN2 NN2G CHARMM 70.0 114.8 ? 20. 2.30 'G' NN1 CN2 NN3 CHARMM 70.0 122.3 ? ? ? 'C 7/24/91' NN1 CN2 NN3 CHARMM 70.0 122.3 ? ? ? 'C' NN1 CN2 NN3A CHARMM 70.0 128.3 ? ? ? 'A 6/7/92' NN1 CN2 NN3A CHARMM 70.0 128.3 ? ? ? 'A' NN2 CN1 NN2U CHARMM 67.0 114.6 ? ? ? 'U T' NN2 CN1 NN3 CHARMM 70.0 116.4 ? ? ? 'C' NN2 CN1 ON1 CHARMM 100.0 123.5 ? ? ? 'C U G PAR_A3' NN2 CN1 ON1C CHARMM 100.0 121.5 ? ? ? 'C 10/2/91' NN2 CN1 ON1C CHARMM 100.0 121.5 ? ? ? 'C' NN2 CN4 NN4 CHARMM 100.0 114.3 ? ? ? 'G A PAR_A9 9/30/91' NN2 CN4 NN4 CHARMM 100.0 114.3 ? ? ? 'G A PAR_A9' NN2 CN5 NN3A CHARMM 140.0 127.4 ? ? ? 'A PAR_A9 9/30/91' NN2 CN5 NN3A CHARMM 140.0 127.4 ? ? ? 'A PAR_A9' NN2 CN5 NN3I CHARMM 140.0 127.4 ? ? ? 'INOSINE 2/94' NN2 CN5 NN3I CHARMM 140.0 127.4 ? ? ? 'INOSINE' NN2G CN1 ON1 CHARMM 100.0 125.0 ? ? ? 'G PAR_A4 10/2/91' NN2G CN1 ON1 CHARMM 100.0 125.0 ? ? ? 'G PAR_A4' NN2G CN2 NN3A CHARMM 70.0 122.9 ? ? ? 'G PAR_49 PAR_A11 9/30/91' NN2G CN2 NN3A CHARMM 70.0 122.9 ? ? ? 'G PAR_49 PAR_A11' NN2U CN1 ON1 CHARMM 100.0 121.9 ? ? ? 'U PAR_A3' NN3 CN1 ON1C CHARMM 100.0 122.1 ? ? ? 'C PAR_A3' NN3A CN4 NN3A CHARMM 80.0 130.5 ? ? ? 'A PAR_A9 9/30/91' NN3A CN4 NN3A CHARMM 80.0 130.5 ? ? ? 'A PAR_A9' NN3I CN4 NN2G CHARMM 80.0 129.5 ? ? ? 'INOSINE 2/94' NN3I CN4 NN2G CHARMM 80.0 129.5 ? ? ? 'INOSINE' NN5 CN6B HN6 CHARMM 38.0 111.0 ? 50. 2.14 'SUGAR MODEL' NP CP1 C CHARMM 50.000 106.0000 ? ? ? 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' NP CP1 CC CHARMM 50.000 106.0000 ? ? ? 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' NP CP1 CD CHARMM 50.000 106.0000 ? ? ? 'ALLOW PRO PEP 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' NP CP1 CP2 CHARMM 70.000 108.5000 ? ? ? 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' NP CP1 HB CHARMM 51.500 107.5000 ? ? ? 'ALLOW ALI POL PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' NP CP3 CP2 CHARMM 70.000 108.5000 ? ? ? 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' NP CP3 HA CHARMM 51.500 109.1500 ? ? ? 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' NP FE CM CHARMM 5.0 90.0 ? ? ? '?' NP FE NP CHARMM 50.0 90.0 ? ? ? '?' NP FE NR CHARMM 5.0 115.0 ? ? ? '?' NP FE OM CHARMM 5.0 90.0 ? ? ? 'JUST A GUESS FROM EXISTING FE CM DATA' NPH CPA CPB CHARMM 122.000 111.5400 ? ? ? 'ALLOW HEM HEME (6-LIGANDED): PORPHYRIN MACROCYCLE' NPH CPA CPM CHARMM 88.000 124.3900 ? ? ? 'ALLOW HEM HEME (6-LIGANDED): PORPHYRIN MACROCYCLE' NPH FE CM CHARMM 50.000 90.0000 ? ? ? 'ALLOW HEM HEME (6-LIGANDED): LIGAND LINKS' NPH FE CPM CHARMM 0.000 45.0000 ? ? ? 'ALLOW HEM HEME (6-LIGANDED): FOR IC PARA ONLY' NPH FE NPH CHARMM 14.390 90.0000 ? ? ? 'ALLOW HEM HEME (6-LIGANDED): PORPHYRIN MACROCYCLE' NR1 CPH1 CPH1 CHARMM 130.000 106.0000 ? ? ? 'ALLOW ARO HIS' NR1 CPH1 CT2 CHARMM 45.800 124.0000 ? ? ? 'ALLOW ARO HIS FC FROM CA CT2CT' NR1 CPH1 CT3 CHARMM 45.800 124.0000 ? ? ? 'ALLOW ARO HIS FC FROM CA CT2CT' NR1 CPH1 HR3 CHARMM 25.000 124.00 ? 20.00 2.14000 'ALLOW ARO 3/24/92 MAINTAIN OLD ALIPHATIC H VDW PARAMS' NR1 CPH1 HR3 CHARMM 25.000 124.00 ? 20.00 2.14000 'ALLOW ARO MAINTAIN OLD ALIPHATIC H VDW PARAMS' NR1 CPH2 HR1 CHARMM 25.000 122.50 ? 20.00 2.14000 'ALLOW ARO HIS' NR2 CPH1 CPH1 CHARMM 130.000 110.0000 ? ? ? 'ALLOW ARO HIS' NR2 CPH1 CT2 CHARMM 45.800 120.0000 ? ? ? 'ALLOW ARO HIS FC FROM CA CT2CT' NR2 CPH1 HR3 CHARMM 25.000 120.00 ? 20.00 2.14000 'ALLOW ARO 3/24/92 MAINTAIN OLD ALIPHATIC H VDW PARAMS' NR2 CPH1 HR3 CHARMM 25.000 120.00 ? 20.00 2.14000 'ALLOW ARO MAINTAIN OLD ALIPHATIC H VDW PARAMS' NR2 CPH2 HR1 CHARMM 25.000 125.00 ? 20.00 2.12000 'ALLOW ARO HIS' NR2 CPH2 NR1 CHARMM 130.000 112.5000 ? ? ? 'ALLOW ARO HIS' NR2 FE CM CHARMM 50.000 180.0000 ? ? ? 'ALLOW HEM HEME (6-LIGANDED): LIGAND LINKS' NR2 FE NPH CHARMM 50.000 90.0000 ? ? ? 'ALLOW HEM HEME (6-LIGANDED): LIGAND LINKS' NR3 CPH1 CPH1 CHARMM 145.000 108.0000 ? ? ? 'ALLOW ARO HIS' NR3 CPH1 CT2 CHARMM 45.800 122.0000 ? ? ? 'ALLOW ARO HIS FC FROM CA CT2CT' NR3 CPH1 HR1 CHARMM 22.000 122.00 ? 15.00 2.18000 'ALLOW ARO HIS' NR3 CPH2 HR2 CHARMM 32.000 126.00 ? 25.00 2.14000 'ALLOW ARO HIS' NR3 CPH2 NR3 CHARMM 145.000 108.0000 ? ? ? 'ALLOW ARO HIS' NS C CB CHARMM 70.0 111.3 ? ? ? '?' NS C NA CHARMM 62.0000 115.4 ? ? ? '?' NS C NC CHARMM 70.0000 118.6 ? ? ? '?' NS C O CHARMM 70.0000 120.9 ? ? ? '?' NS C2 C2 CHARMM 46.5 112.0 ? ? ? 'ANGLE' NS CA C2 CHARMM 70.0 120.0 ? ? ? 'ANGLE' NS CA CA CHARMM 70.0000 116.0 ? ? ? '?' NS CA NS CHARMM 70.0 110.0 ? ? ? 'ANGLE' NS CB NA CHARMM 70.0 123.3 ? ? ? '?' NS CB NB CHARMM 70.0 126.0 ? ? ? '?' NS CB NS CHARMM 70.0000 126.0 ? ? ? '?' NS CF CF CHARMM 116.0000 121.2 ? ? ? '?' NTL CTL2 CTL2 CHARMM 67.7 115.00 ? ? ? 'TETRAMETHYLAMMONIUM' NTL CTL2 CTL3 CHARMM 67.7 115.00 ? ? ? 'TETRAMETHYLAMMONIUM' NTL CTL2 HL CHARMM 40.0 109.5 ? 27. 2.13 'TETRAMETHYLAMMONIUM' NTL CTL3 HL CHARMM 40.0 109.5 ? 27. 2.13 'TETRAMETHYLAMMONIUM' NY CA CY CHARMM 120.000 110.00 ? 25.00 2.24000 'ALLOW ARO' NY CA HA CHARMM 32.000 125.00 ? 25.00 2.17700 'ALLOW ARO NEW THETA0 AND R0UB FROM INDOLE' NY CA HP CHARMM 32.000 125.00 ? 25.00 2.17700 'ALLOW ARO NEW THETA0 AND R0UB FROM INDOLE' NY CPT CA CHARMM 160.000 130.6000 ? ? ? 'ALLOW ARO' NY CPT CPT CHARMM 110.000 107.4000 ? ? ? 'ALLOW ARO' O C C2 CHARMM 70.0 125.3 ? ? ? '?' O C CP1 CHARMM 80.000 118.0000 ? ? ? 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' O C CT1 CHARMM 80.000 121.0000 ? ? ? 'ALLOW ALI PEP POL ARO ALANINE DIPEPTIDE AB INITIO CALC (LK)' O C CT2 CHARMM 80.000 121.0000 ? ? ? 'ALLOW ALI PEP POL ARO ALANINE DIPEPTIDE AB INITIO CALC (LK)' O C CT3 CHARMM 80.000 121.0000 ? ? ? 'ALLOW ALI PEP POL ARO ALANINE DIPEPTIDE AB INITIO CALC (LK)' O C H CHARMM 50.000 121.7000 ? ? ? 'ALLOW PEP POL ARO ACETALDEHYDE (JCS)' O C N CHARMM 80.000 122.5000 ? ? ? 'ALLOW PRO PEP POL ARO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' O C NH1 CHARMM 80.000 122.5000 ? ? ? 'ALLOW PEP POL ARO NMA VIB MODES (LK)' O C OH1 CHARMM 85.0 120.0 ? ? ? '?' O C OS CHARMM 70.0 120.0 ? ? ? '?' O C OSS CHARMM 70.0 120.0 ? ? ? '?' O C OST CHARMM 70.0 120.0 ? ? ? '?' O CC CP1 CHARMM 80.000 118.0000 ? ? ? 'ALLOW ALI PEP POL ARO PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' O CC CT1 CHARMM 15.000 121.00 ? 50.00 2.44000 'ALLOW ALI PEP POL ARO 4/10/91 ACETAMIDE UPDATE' O CC CT1 CHARMM 15.000 121.00 ? 50.00 2.44000 'ALLOW ALI PEP POL ARO ACETAMIDE UPDATE' O CC CT2 CHARMM 15.000 121.00 ? 50.00 2.44000 'ALLOW ALI PEP POL ARO 4/10/91 ACETAMIDE UPDATE' O CC CT2 CHARMM 15.000 121.00 ? 50.00 2.44000 'ALLOW ALI PEP POL ARO ACETAMIDE UPDATE' O CC CT3 CHARMM 15.000 121.00 ? 50.00 2.44000 'ALLOW ALI PEP POL ARO 4/10/91 ACETAMIDE UPDATE' O CC CT3 CHARMM 15.000 121.00 ? 50.00 2.44000 'ALLOW ALI PEP POL ARO ACETAMIDE UPDATE' O CC HA CHARMM 44.000 122.0000 ? ? ? 'ALLOW POL 5/13/91 FORMAMIDE GEOMETRY AND VIBRATIONS' O CC HA CHARMM 44.000 122.0000 ? ? ? 'ALLOW POL FORMAMIDE GEOMETRY AND VIBRATIONS' O CC NH2 CHARMM 75.000 122.50 ? 50.00 2.37000 'ALLOW POL PEP ARO 4/10/91 ACETAMIDE UPDATE' O CC NH2 CHARMM 75.000 122.50 ? 50.00 2.37000 'ALLOW POL PEP ARO ACETAMIDE UPDATE' O2 P O2 CHARMM 140.5000 119.90 ? ? ? 'DEP' O2L PL O2L CHARMM 120.0 120.0 ? ? ? 'PHOSPHATE' O2L PL OHL CHARMM 98.9 108.23 ? ? ? 'PHOSPHATE' O2L SL O2L CHARMM 130.0 109.47 ? 35.0 2.45 'METHYLSULFATE' O2L SL OSL CHARMM 85.0 98.0 ? ? ? 'METHYLSULFATE' OB CD CP1 CHARMM 70.000 125.00 ? 20.00 2.44200 'ALLOW ALI PEP POL ARO PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' OB CD CT1 CHARMM 70.000 125.00 ? 20.00 2.44200 'ALLOW ALI PEP POL ARO ACETIC ACID PURE SOLVENT' OB CD CT1 CHARMM 70.000 125.00 ? 20.00 2.44200 'ALLOW ALI PEP POL ARO ACETIC ACID PURE SOLVENT' OB CD CT2 CHARMM 70.000 125.00 ? 20.00 2.44200 'ALLOW ALI PEP POL ARO ACETIC ACID PURE SOLVENT' OB CD CT2 CHARMM 70.000 125.00 ? 20.00 2.44200 'ALLOW ALI PEP POL ARO ACETIC ACID PURE SOLVENT' OB CD CT3 CHARMM 70.000 125.00 ? 20.00 2.44200 'ALLOW ALI PEP POL ARO ACETIC ACID PURE SOLVENT' OB CD CT3 CHARMM 70.000 125.00 ? 20.00 2.44200 'ALLOW ALI PEP POL ARO ACETIC ACID PURE SOLVENT' OBL CL CTL1 CHARMM 70.0 125.0 ? 20.0 2.442 'METHYL ACETATE' OBL CL CTL2 CHARMM 70.0 125.0 ? 20.0 2.442 'METHYL ACETATE' OBL CL CTL3 CHARMM 70.0 125.0 ? 20.0 2.442 'METHYL ACETATE' OC C OC CHARMM 85.0 122.5 ? ? ? '?' OC CA CA CHARMM 40.000 120.0000 ? ? ? 'ALLOW POL ARO 8/27/91 PHENOXIDE' OC CA CA CHARMM 40.000 120.0000 ? ? ? 'ALLOW POL ARO PHENOXIDE' OC CC CP1 CHARMM 40.000 118.00 ? 50.00 2.38800 'ALLOW ALI PEP POL ARO ION PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' OC CC CT1 CHARMM 40.000 118.00 ? 50.00 2.38800 'ALLOW ALI PEP POL ARO ION 7/23/91 CORRECTION ACETATE (KK)' OC CC CT1 CHARMM 40.000 118.00 ? 50.00 2.38800 'ALLOW ALI PEP POL ARO ION CORRECTION ACETATE (KK)' OC CC CT2 CHARMM 40.000 118.00 ? 50.00 2.38800 'ALLOW ALI PEP POL ARO ION 7/23/91 CORRECTION ACETATE (KK)' OC CC CT2 CHARMM 40.000 118.00 ? 50.00 2.38800 'ALLOW ALI PEP POL ARO ION CORRECTION ACETATE (KK)' OC CC CT3 CHARMM 40.000 118.00 ? 50.00 2.38800 'ALLOW ALI PEP POL ARO ION 7/23/91 CORRECTION ACETATE (KK)' OC CC CT3 CHARMM 40.000 118.00 ? 50.00 2.38800 'ALLOW ALI PEP POL ARO ION CORRECTION ACETATE (KK)' OC CC OC CHARMM 100.000 124.00 ? 70.00 2.22500 'ALLOW POL ION PEP ARO 7/23/91 CORRECTION ACETATE (KK)' OC CC OC CHARMM 100.000 124.00 ? 70.00 2.22500 'ALLOW POL ION PEP ARO CORRECTION ACETATE (KK)' OC CT2 CT3 CHARMM 65.000 122.0000 ? ? ? 'ALLOW ALC ETHOXIDE 6-31+G* GEOM/FREQ' OC CT2 HA CHARMM 65.000 118.3000 ? ? ? 'ALLOW ALC ETHOXIDE 6-31+G* GEOM/FREQ' OC CT3 HA CHARMM 65.000 118.3000 ? ? ? 'ALLOW ALC METHOXIDE 6-31+G* GEOM/FREQ' OC S OC CHARMM 85.0 109.5 ? ? ? 'FORCE CONSTANT JST A GUESS.' OES CBS OES CHARMM 37.4370 106.9160 ? ? ? '?' OES CBS OHS CHARMM 74.2586 110.3385 ? ? ? '?' OES CTS OES CHARMM 37.4370 112.1882 ? ? ? '?' OES CTS OHS CHARMM 74.2586 115.7322 ? ? ? '?' OH C2 CH CHARMM 70.0000 112.0 ? ? ? '?' OH P O2 CHARMM 98.9000 108.23 ? ? ? '?' OH P OS CHARMM 48.1000 102.6 ? ? ? '?' OH1 CA CA CHARMM 45.200 120.0000 ? ? ? 'ALLOW ARO ALC PARALLH19 WITH 122.3] (JES)' OH1 CD CT2 CHARMM 55.000 110.5000 ? ? ? 'ALLOW ALI PEP POL ARO ALC ACETIC ACID VIBRATIONS' OH1 CD CT2 CHARMM 55.000 110.5000 ? ? ? 'ALLOW ALI PEP POL ARO ALC ADM JR 10/17/90 ACETIC ACID VIBRATIONS' OH1 CD CT3 CHARMM 55.000 110.5000 ? ? ? 'ALLOW ALI PEP POL ARO ALC ACETIC ACID VIBRATIONS' OH1 CD CT3 CHARMM 55.000 110.5000 ? ? ? 'ALLOW ALI PEP POL ARO ALC ADM JR 10/17/90 ACETIC ACID VIBRATIONS' OH1 CD OB CHARMM 50.000 123.00 ? 210.00 2.2620 'ALLOW PEP POL ARO ALC ADM JR 10/17/90 ACETIC ACID VIBRATIONS' OH1 CD OB CHARMM 50.000 123.00 ? 210.00 2.26200 'ALLOW PEP POL ARO ALC ACETIC ACID VIBRATIONS' OH1 CT1 CT1 CHARMM 75.700 110.1000 ? ? ? 'ALLOW ALI ALC ARO MEOH EMB 10/10/89' OH1 CT1 CT3 CHARMM 75.700 110.1000 ? ? ? 'ALLOW ALI ALC ARO MEOH EMB 10/10/89' OH1 CT1 HA CHARMM 45.900 108.8900 ? ? ? 'ALLOW ALI ALC ARO MEOH EMB 10/10/89' OH1 CT2 CT1 CHARMM 75.700 110.1000 ? ? ? 'ALLOW ALI ALC ARO MEOH EMB 10/10/89' OH1 CT2 CT2 CHARMM 75.700 110.1000 ? ? ? 'ALLOW ALI ALC ARO MEOH EMB 10/10/89' OH1 CT2 CT3 CHARMM 75.700 110.1000 ? ? ? 'ALLOW ALI ALC ARO MEOH EMB 10/10/89' OH1 CT2 HA CHARMM 45.900 108.8900 ? ? ? 'ALLOW ALI ALC ARO MEOH EMB 10/10/89' OH1 CT3 HA CHARMM 45.900 108.8900 ? ? ? 'ALLOW ALI ALC ARO MEOH EMB 10/10/89' OHL CL CTL2 CHARMM 55.0 110.50 ? ? ? 'ACETIC ACID' OHL CL CTL3 CHARMM 55.0 110.50 ? ? ? 'ACETIC ACID' OHL CL OBL CHARMM 50.0 123.0 ? 210.0 2.2620 'ACETIC ACID' OHL CTL1 CTL2 CHARMM 75.700 110.10 ? ? ? 'GLYCEROL' OHL CTL1 HAL CHARMM 45.900 108.89 ? ? ? 'GLYCEROL' OHL CTL2 CTL1 CHARMM 75.700 110.10 ? ? ? 'GLYCEROL' OHL CTL2 CTL2 CHARMM 75.700 110.10 ? ? ? 'GLYCEROL' OHL CTL2 CTL3 CHARMM 75.700 110.10 ? ? ? 'GLYCEROL' OHL CTL2 HAL CHARMM 45.900 108.89 ? ? ? 'GLYCEROL' OHL CTL3 HAL CHARMM 45.900 108.89 ? ? ? 'GLYCEROL' OHS CBS CTS CHARMM 112.2085 107.6019 ? ? ? '?' OHS CTS CBS CHARMM 112.2085 107.6019 ? ? ? '?' OHS CTS CTS CHARMM 112.2085 107.6019 ? ? ? '?' OM CM FE CHARMM 35.000 180.0000 ? ? ? 'ALLOW HEM HEME (6-LIGANDED): LIGAND LINKS' OM FE NPH CHARMM 5.000 90.0000 ? ? ? 'ALLOW HEM HEME (6-LIGANDED): LIGAND LINKS' OM OM FE CHARMM 0.000 180.0000 ? ? ? 'ALLOW HEM HEME (6-LIGANDED): LIGAND LINKS' ON2 P ON2 CHARMM 80.0 104.3 ? ? ? 'DMP' ON2 P ON3 CHARMM 98.9 111.6 ? ? ? 'DMP' ON2 P ON4 CHARMM 48.1 108.0 ? ? ? 'MP_1' ON2 P2 ON2 CHARMM 80.0 104.3 ? ? ? 'NAD/PPI' ON2 P2 ON3 CHARMM 88.9 111.6 ? ? ? 'NAD/PPI' ON3 P ON2B CHARMM 98.9 103.0 ? ? ? 'PHENOL PHOSPHATE 6/94' ON3 P ON3 CHARMM 120.0 120.0 ? ? ? 'DMP' ON3 P ON4 CHARMM 98.9 108.23 ? ? ? 'MP_1' ON3 P2 ON3 CHARMM 104.0 120.0 ? ? ? 'NAD/PPI' ON4 P ON2B CHARMM 48.1 108.0 ? ? ? 'PHENOL PHOSPHATE 6/94' ON4 P ON4 CHARMM 98.9 104.0 ? ? ? 'MP_0' ON5 CN6 ON6 CHARMM 92.6 111.55 ? ? ? 'RIBOSE RIBOSE (WITH O1 )' ON5 CN6 ON6 CHARMM 92.6 111.55 ? ? ? 'RIBOSE RIBOSE (WITH O1 )' ON6 CN6B NN2 CHARMM 70.0 108.0 ? ? ? 'RIBOSE' ON6 CN6B NN5 CHARMM 70.0 108.0 ? ? ? 'GLYCOSIDAC ARNOTT + HUCKINS' OS C CH1E CHARMM 70.0 125.3 ? ? ? 'FROM PARDNA10' OS C CH2E CHARMM 70.0 125.3 ? ? ? '?' OS C O CHARMM 70.0 120.0 ? ? ? '?' OS C2 C2 CHARMM 82.0000 112.00 ? ? ? 'FOR THF' OS C2 C3 CHARMM 150.5000 111.00 ? ? ? 'DEP' OS C2 CH CHARMM 70.0000 112.0 ? ? ? '?' OS CD CP1 CHARMM 55.000 109.00 ? 20.00 2.32600 'ALLOW POL PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' OS CD CT1 CHARMM 55.000 109.00 ? 20.00 2.32600 'ALLOW POL PEP 4/05/91 FOR PRES CT1 FROM METHYLACETATE' OS CD CT1 CHARMM 55.000 109.00 ? 20.00 2.32600 'ALLOW POL PEP FOR PRES CT1 FROM METHYLACETATE' OS CD CT2 CHARMM 55.000 109.00 ? 20.00 2.32600 'ALLOW POL PEP 4/05/91 FOR PRES CT1 FROM METHYLACETATE' OS CD CT2 CHARMM 55.000 109.00 ? 20.00 2.32600 'ALLOW POL PEP FOR PRES CT1 FROM METHYLACETATE' OS CD CT3 CHARMM 55.000 109.00 ? 20.00 2.32600 'ALLOW POL PEP 4/05/91 FOR PRES CT1 FROM METHYLACETATE' OS CD CT3 CHARMM 55.000 109.00 ? 20.00 2.32600 'ALLOW POL PEP 4/05/91 FOR PRES CT1 FROM METHYLACETATE' OS CD OB CHARMM 90.000 125.90 ? 160.00 2.25760 'ALLOW PEP POL 3/19/92 FROM LIPID METHYL ACETATE' OS CD OB CHARMM 90.000 125.90 ? 160.00 2.25760 'ALLOW PEP POL 3/19/92 FROM LIPID METHYL ACETATE' OS CH CS CHARMM 46.5 111.0 ? ? ? '?' OS CH NH2E CHARMM 46.5000 111.0 ? ? ? '?' OS CH NS CHARMM 46.5000 111.0 ? ? ? '?' OS CT2 HA CHARMM 60.000 109.5000 ? ? ? 'ALLOW PEP POL FOR PRES CT1 FROM METHYL ACETATE' OS CT3 HA CHARMM 60.000 109.5000 ? ? ? 'ALLOW PEP POL FOR PRES CT1 FROM METHYL ACETATE' OS P O2 CHARMM 98.9000 108.23 ? ? ? 'DEP' OS P OS CHARMM 48.1000 102.60 ? ? ? 'DEP' OSL CL CTL2 CHARMM 55.0 109.0 ? 20.00 2.3260 'METHYL ACETATE' OSL CL CTL3 CHARMM 55.0 109.0 ? 20.00 2.3260 'METHYL ACETATE' OSL CL OBL CHARMM 90.0 125.9 ? 160.0 2.2576 'ACETIC ACID' OSL CTL1 CTL2 CHARMM 75.700 110.10 ? ? ? 'ACETIC ACID' OSL CTL1 CTL3 CHARMM 75.700 110.10 ? ? ? 'ACETIC ACID' OSL CTL2 CTL1 CHARMM 75.700 110.10 ? ? ? 'ACETIC ACID' OSL CTL2 CTL2 CHARMM 75.700 110.10 ? ? ? 'ACETIC ACID' OSL CTL2 CTL3 CHARMM 75.700 110.10 ? ? ? 'ACETIC ACID' OSL PL O2L CHARMM 98.9 111.6 ? ? ? 'PHOSPHATE' OSL PL OHL CHARMM 48.1 108.0 ? ? ? 'PHOSPHATE' OSL PL OSL CHARMM 80.0 104.3 ? ? ? 'PHOSPHATE' OSS C2 C2 CHARMM 82.0000 112.00 ? ? ? 'FOR THF' OSS C2 C3 CHARMM 150.5000 111.00 ? ? ? 'DEP' OSS C2 CH CHARMM 70.0000 112.0 ? ? ? '?' OSS CH CS CHARMM 46.5 111.0 ? ? ? '?' OSS CH NH2E CHARMM 46.5000 111.0 ? ? ? '?' OSS CH NS CHARMM 46.5000 111.0 ? ? ? '?' OST C2 C2 CHARMM 82.0000 112.00 ? ? ? 'FOR THF' OST C2 C3 CHARMM 150.5000 111.00 ? ? ? 'DEP' OST C2 CH CHARMM 70.0000 112.0 ? ? ? '?' OST CH CS CHARMM 46.5 111.0 ? ? ? '?' OST CH NH2E CHARMM 46.5000 111.0 ? ? ? '?' OST CH NS CHARMM 46.5000 111.0 ? ? ? '?' P ON2 P CHARMM 15.0 140.0 ? -40.0 2.80 'NAD/PPI' P OS C2 CHARMM 47.6000 120.5 ? ? ? 'DEP' P OS C3 CHARMM 47.6000 120.5 ? ? ? 'GUESS (INFERRED FROM P-OS-C2) /LN' P OS CH CHARMM 46.5000 120.5 ? ? ? '?' P2 ON2 P CHARMM 15.0 140.0 ? -40.0 2.80 'NAD/PPI' P2 ON2 P2 CHARMM 15.0 140.0 ? -40.0 2.80 'NAD/PPI' S CT2 CT1 CHARMM 58.000 112.5000 ? ? ? 'ALLOW ALI SUL ION AS IN EXPT.MEETS & DALC CRYSTAL 5/15/92' S CT2 CT1 CHARMM 58.000 112.5000 ? ? ? 'ALLOW ALI SUL ION AS IN EXPT.MEETS & DALC CRYSTAL' S CT2 CT2 CHARMM 58.000 114.5000 ? ? ? 'ALLOW ALI SUL ION EXPT. MEETS 3/26/92 (FL)' S CT2 CT2 CHARMM 58.000 114.5000 ? ? ? 'ALLOW ALI SUL ION EXPT. MEETS' S CT2 CT3 CHARMM 58.000 114.5000 ? ? ? 'ALLOW ALI SUL ION EXPT. MEETS 3/26/92 (FL)' S CT2 CT3 CHARMM 58.000 114.5000 ? ? ? 'ALLOW ALI SUL ION EXPT. MEETS' S CT2 HA CHARMM 46.100 111.3000 ? ? ? 'ALLOW ALI SUL ION VIB. FREQ. AND HF/6-31G* GEO' S CT2 HA CHARMM 46.100 111.3000 ? ? ? 'ALLOW ALI SUL ION VIB. FREQ. AND HF/6-31G* GEO. (DTN) 8/24/90' S CT3 HA CHARMM 46.100 111.3000 ? ? ? 'ALLOW ALI SUL ION VIB. FREQ. AND HF/6-31G* GEO' S CT3 HA CHARMM 46.100 111.3000 ? ? ? 'ALLOW ALI SUL ION VIB. FREQ. AND HF/6-31G* GEO. (DTN) 8/24/90' SM CT2 CT1 CHARMM 58.000 112.5000 ? ? ? 'ALLOW ALI SUL ION AS IN EXPT.MEETS & DALC CRYSTAL 5/15/92' SM CT2 CT1 CHARMM 58.000 112.5000 ? ? ? 'ALLOW ALI SUL ION AS IN EXPT.MEETS & DALC CRYSTAL' SM CT2 HA CHARMM 38.000 111.0000 ? ? ? 'ALLOW ALI SUL ION NEW S-S ATOM TYPE 8/24/90' SM CT2 HA CHARMM 38.000 111.0000 ? ? ? 'ALLOW ALI SUL ION NEW S-S ATOM TYPE' SM CT3 HA CHARMM 38.000 111.0000 ? ? ? 'ALLOW ALI SUL ION NEW S-S ATOM TYPE 8/24/90' SM CT3 HA CHARMM 38.000 111.0000 ? ? ? 'ALLOW ALI SUL ION NEW S-S ATOM TYPE' SM SM CT2 CHARMM 72.500 103.3000 ? ? ? 'ALLOW ALI SUL ION EXPT. DIMETHYLDISULFIDE 3/26/92 (FL)' SM SM CT2 CHARMM 72.500 103.3000 ? ? ? 'ALLOW ALI SUL ION EXPT. DIMETHYLDISULFIDE' SM SM CT3 CHARMM 72.500 103.3000 ? ? ? 'ALLOW ALI SUL ION EXPT. DIMETHYLDISULFIDE 3/26/92 (FL)' SM SM CT3 CHARMM 72.500 103.3000 ? ? ? 'ALLOW ALI SUL ION EXPT. DIMETHYLDISULFIDE' SS CS CT3 CHARMM 55.000 118.0000 ? ? ? 'ALLOW SUL ETHYLTHIOLATE 6-31+G* GEOM/FREQ' SS CS HA CHARMM 40.000 112.3000 ? ? ? 'ALLOW SUL METHYLTHIOLATE 6-31+G* GEOM/FREQ' loop_ _ref_lib_tors.atom_type_1 _ref_lib_tors.atom_type_2 _ref_lib_tors.atom_type_3 _ref_lib_tors.atom_type_4 _ref_lib_tors.reference_id _ref_lib_tors.const _ref_lib_tors.value _ref_lib_tors.value_esd _ref_lib_tors.energy _ref_lib_tors.period _ref_lib_tors.details C1D C2D C3D C4D CNS ? 326.900 3.600 44.990 ? ? C1R C2R C3R C4R CNS ? 35.900 2.800 74.360 ? ? C2D C3D C4D O4D CNS ? 22.600 4.500 28.790 ? ? C2R C3R C4R O4R CNS ? 324.700 3.100 60.670 ? ? C3D C4D O4D C1D CNS ? 357.700 6.100 15.670 ? ? C3D O3R P O5R CNS ? 0.300 ? 1.750 3 ? C3R C4R O4R C1R CNS ? 20.500 5.100 22.420 ? ? C3R O3R P O5R CNS ? 33.000 18.300 1.750 3 ? C4D C3D O3R P CNS ? 214.000 ? 7.880 ? ? C4D O4D C1D C2D CNS ? 340.700 6.300 14.690 ? ? C4D O4D C1D N1C CNS ? 217.700 6.700 12.990 ? ? C4D O4D C1D N1T CNS ? 217.700 6.700 12.990 ? ? C4D O4D C1D N1U CNS ? 217.700 6.700 12.990 ? ? C4D O4D C1D N9A CNS ? 217.700 6.700 12.990 ? ? C4D O4D C1D N9G CNS ? 217.700 6.700 12.990 ? ? C4D O4D C1D N9P CNS ? 217.700 6.700 12.990 ? ? C4R C3R O3R P CNS ? -153.000 8.600 7.880 ? ? C4R O4R C1R C2R CNS ? 2.800 6.100 15.670 ? ? C4R O4R C1R N1C CNS ? 241.400 6.500 13.800 ? ? C4R O4R C1R N1T CNS ? 241.400 6.500 13.800 ? ? C4R O4R C1R N1U CNS ? 241.400 6.500 13.800 ? ? C4R O4R C1R N9A CNS ? 241.400 6.500 13.800 ? ? C4R O4R C1R N9G CNS ? 241.400 6.500 13.800 ? ? C4R O4R C1R N9P CNS ? 241.400 6.500 13.800 ? ? C5D C4D C3D C2D CNS ? 262.000 4.100 34.680 ? ? C5D C4D C3D O3R CNS ? 145.200 4.000 36.440 ? ? C5D O5R P OH CNS ? 0.000 ? 2.250 3 ? C5R C4R C3R C2R CNS ? 204.000 3.100 60.670 ? ? C5R C4R C3R O3R CNS ? 81.100 ? 30.120 ? ? C5R O5R P OH CNS ? 0.000 ? 2.250 3 ? O3R C3R C2R O2R CNS ? 44.300 4.500 28.790 ? ? O3R P O5R C5D CNS ? 6.000 ? 1.410 3 ? O3R P O5R C5R CNS ? 24.000 20.300 1.410 3 ? O4D C1D C2D C3D CNS ? 32.800 4.900 24.280 ? ? O4D C1D N1C C2C CNS ? 229.800 18.400 1.720 ? ? O4D C1D N1T C2T CNS ? 229.800 18.400 1.720 ? ? O4D C1D N1U C2U CNS ? 229.800 18.400 1.720 ? ? O4D C1D N9A C4A CNS ? 237.000 24.300 1.000 ? ? O4D C1D N9G C4G CNS ? 237.000 24.300 1.000 ? ? O4D C1D N9P C4P CNS ? 237.000 24.300 1.000 ? ? O4D C4D C3D O3R CNS ? 265.800 4.300 31.530 ? ? O4R C1R C2R C3R CNS ? 335.400 4.900 24.280 ? ? O4R C1R N1C C2C CNS ? 195.700 6.600 13.380 ? ? O4R C1R N1T C2T CNS ? 195.700 6.600 13.380 ? ? O4R C1R N1U C2U CNS ? 195.700 6.600 13.380 ? ? O4R C1R N9A C4A CNS ? 193.300 14.000 2.970 ? ? O4R C1R N9G C4G CNS ? 193.300 14.000 2.970 ? ? O4R C1R N9P C4P CNS ? 193.300 14.000 2.970 ? ? O4R C4R C3R O3R CNS ? 201.800 4.200 33.100 ? ? O5R C5D C4D C3D CNS ? 18.300 ? 12.420 3 ? O5R C5D C4D O4D CNS ? 14.100 ? 24.280 3 ? O5R C5R C4R C3R CNS ? 18.000 6.900 12.240 3 ? O5R C5R C4R O4R CNS ? 14.100 4.900 24.280 3 ? P O5R C5D C4D CNS ? 183.500 ? 3.450 ? ? P O5R C5R C4R CNS ? 178.000 13.000 3.450 ? ? ? C2G N2G ? CNS ? 180.000 ? 18.000 2 ? ? C3D OH ? CNS ? 0.000 ? 1.500 3 ? ? C3R OH ? CNS ? 0.000 ? 1.500 3 ? ? C4C N4C ? CNS ? 180.000 ? 18.000 2 ? ? C5D OH ? CNS ? 0.000 ? 1.500 3 ? ? C5R OH ? CNS ? 0.000 ? 1.500 3 ? ? C6A N6A ? CNS ? 180.000 ? 18.000 2 ? ? OH P ? CNS ? 0.000 ? 2.250 3 ? C CH2E CH2E CH1E CNS ? 0.031 ? ? 3 ? CH1E CH1E CH2E CH3E CNS ? 0.031 ? ? 3 ? CH1E CH2E CH2E CH2E CNS ? 0.031 ? ? 3 ? CH1E CH2E CH2E SM CNS ? 0.031 ? ? 3 ? CH1E CH2E CY CR1E CNS ? 0.031 ? ? 3 ? CH2E CH1E CH1E NH1 CNS ? 0.031 ? ? 3 ? CH2E CH2E CH2E CH2E CNS ? 0.031 ? ? 3 ? CH2E CH2E CH2E NH1 CNS ? 0.031 ? ? 3 ? CH2E CH2E NH1 C CNS ? 0.031 ? ? 3 ? CH2E CH2E SM CH3E CNS ? 0.031 ? ? 3 ? CH3E CH1E CH1E NH1 CNS ? 0.031 ? ? 3 ? CH3E CH1E CH2E CH1E CNS ? 0.031 ? ? 3 ? CR1E C5W CH2E CH1E CNS ? 0.031 ? ? 3 ? CR1E CF CH2E CH1E CNS ? 0.031 ? ? 3 ? NH1 C5 CH2E CH1E CNS ? 0.031 ? ? 3 ? NH1 CH1E CH2E C CNS ? 0.031 ? ? 3 ? NH1 CH1E CH2E C5 CNS ? 0.031 ? ? 3 ? NH1 CH1E CH2E C5W CNS ? 0.031 ? ? 3 ? NH1 CH1E CH2E CF CNS ? 0.031 ? ? 3 ? NH1 CH1E CH2E CH1E CNS ? 0.031 ? ? 3 ? NH1 CH1E CH2E CH2E CNS ? 0.031 ? ? 3 ? NH1 CH1E CH2E CY CNS ? 0.031 ? ? 3 ? NH1 CH1E CH2E OH1 CNS ? 0.031 ? ? 3 ? NH1 CH1E CH2E S CNS ? 0.031 ? ? 3 ? NH1 CH1E CH2E SH1E CNS ? 0.031 ? ? 3 ? NH3 CH1E CH2E C CNS ? 0.031 ? ? 3 ? NH3 CH1E CH2E C5 CNS ? 0.031 ? ? 3 ? NH3 CH1E CH2E C5W CNS ? 0.031 ? ? 3 ? NH3 CH1E CH2E CF CNS ? 0.031 ? ? 3 ? NH3 CH1E CH2E CH1E CNS ? 0.031 ? ? 3 ? NH3 CH1E CH2E CH2E CNS ? 0.031 ? ? 3 ? NH3 CH1E CH2E CY CNS ? 0.031 ? ? 3 ? NH3 CH1E CH2E OH1 CNS ? 0.031 ? ? 3 ? NH3 CH1E CH2E S CNS ? 0.031 ? ? 3 ? NH3 CH1E CH2E SH1E CNS ? 0.031 ? ? 3 ? NH3 CH2E CH2E CH2E CNS ? 0.031 ? ? 3 ? NR C5 CH2E CH1E CNS ? 0.031 ? ? 3 ? O C CH2E CH1E CNS ? 0.031 ? ? 3 ? O C CH2E CH2E CNS ? 0.031 ? ? 3 ? OC C CH2E CH1E CNS ? 0.031 ? ? 3 ? OC C CH2E CH2E CNS ? 0.031 ? ? 3 ? HA CC NH1 H CNS ? 180.000 ? 0.300 3 ? ? C CC ? CNS ? 0.000 ? ? 3 ? ? C CCA ? CNS ? 0.000 ? ? 3 ? ? C CCE ? CNS ? 0.000 ? ? 3 ? ? CC CC ? CNS ? 0.000 ? 3.063 3 ? ? CC CC6 ? CNS ? 0.000 ? 3.063 3 ? ? CC NH1 ? CNS ? 0.000 ? 0.900 3 ? ? CC OA ? CNS ? 0.000 ? 1.329 3 ? ? CC OE ? CNS ? 0.000 ? 2.783 3 ? ? CC OH1 ? CNS ? 0.000 ? 1.329 3 ? ? CC6 OA ? CNS ? 0.000 ? 1.329 3 ? ? CC6 OH1 ? CNS ? 0.000 ? 1.329 3 ? ? CCA CC ? CNS ? 0.000 ? 3.063 3 ? ? CCA NH1 ? CNS ? 0.000 ? 0.900 3 ? ? CCA OA ? CNS ? 0.000 ? 1.329 3 ? ? CCA OE ? CNS ? 0.000 ? 2.783 3 ? ? CCA OH1 ? CNS ? 0.000 ? 1.329 3 ? ? CCE CC ? CNS ? 0.000 ? 3.063 3 ? ? CCE NH1 ? CNS ? 0.000 ? 0.900 3 ? ? CCE OA ? CNS ? 0.000 ? 1.329 3 ? ? CCE OE ? CNS ? 0.000 ? 2.783 3 ? ? CCE OH1 ? CNS ? 0.000 ? 1.329 3 ? ? CH1 NH1 ? CCP4 ? 0.000 ? ? 3 'AMBER' ? C CH1 ? CCP4 ? 180.000 ? ? 3 'AMBER' ? CH2 NH1 ? CCP4 ? 0.000 ? ? 3 'AMBER' ? C CH2 ? CCP4 ? 180.000 ? ? 3 'AMBER' ? CH1 N ? CCP4 ? 0.000 ? ? 3 'AMBER' ? C NH1 ? CCP4 10.000 180.000 ? ? 2 'AMBER' ? C N ? CCP4 10.000 180.000 ? ? 2 'AMBER' ? CH1 CH2 ? CCP4 2.000 0.000 ? ? 3 'AMBER' ? CH1 CH1 ? CCP4 2.000 0.000 ? ? 3 'AMBER' ? CH2 CH2 ? CCP4 2.000 0.000 ? ? 3 'AMBER' ? CH2 NC1 ? CCP4 ? 0.000 ? ? 4 'AMBER' ? C NC1 ? CCP4 6.800 180.000 ? ? 2 'AMBER' ? C NH2 ? CCP4 10.000 180.000 ? ? 2 'AMBER' ? CH2 CR5 ? CCP4 ? 0.000 ? ? 2 'AMBER' ? CH2 CR6 ? CCP4 ? 0.000 ? ? 2 'AMBER' ? CR16 CR6 ? CCP4 5.300 0.000 ? ? 2 'AMBER' ? CR16 CR16 ? CCP4 5.300 0.000 ? ? 2 'AMBER' ? CR5 CR15 ? CCP4 17.900 0.000 ? ? 2 'AMBER' ? CR5 CR56 ? CCP4 2.400 180.000 ? ? 2 'AMBER' ? CR56 CR56 ? CCP4 4.400 180.000 ? ? 2 'AMBER' ? CR56 CR16 ? CCP4 5.300 180.000 ? ? 2 'AMBER' ? CR15 NR15 ? CCP4 7.700 0.000 ? ? 2 'AMBER' ? CR15 NRD5 ? CCP4 7.400 0.000 ? ? 2 'AMBER' ? CR5 NRD5 ? CCP4 4.800 0.000 ? ? 2 'AMBER' ? CR5 NR15 ? CCP4 5.600 0.000 ? ? 2 'AMBER' ? CR56 NR15 ? CCP4 6.100 180.000 ? ? 2 'AMBER' ? CR5 NPA ? CCP4 8.200 0.000 ? ? 2 ? ? CR5 NPB ? CCP4 8.200 0.000 ? ? 2 ? ? CR5 CR5 ? CCP4 12.500 0.000 ? ? 2 ? ? CR15 NR5 ? CCP4 12.500 180.000 ? ? 2 ? ? CR56 CR6 ? CCP4 12.500 180.000 ? ? 2 ? ? CR56 NRD5 ? CCP4 12.500 180.000 ? ? 2 ? ? CR56 NR5 ? CCP4 12.500 180.000 ? ? 2 ? ? CR56 NRD6 ? CCP4 12.500 180.000 ? ? 2 ? ? CR56 NR16 ? CCP4 12.500 180.000 ? ? 2 ? ? CR56 NR6 ? CCP4 12.500 180.000 ? ? 2 ? ? CR16 NR6 ? CCP4 12.500 0.000 ? ? 2 ? ? CR16 NR16 ? CCP4 12.500 0.000 ? ? 2 ? ? CR16 NRD6 ? CCP4 12.500 0.000 ? ? 2 ? ? CR16 CR66 ? CCP4 12.500 180.000 ? ? 2 ? ? CR6 CR6 ? CCP4 12.500 0.000 ? ? 2 ? ? CR6 NR6 ? CCP4 12.500 0.000 ? ? 2 ? ? CR6 NR16 ? CCP4 12.500 0.000 ? ? 2 ? ? CR6 NRD6 ? CCP4 12.500 0.000 ? ? 2 ? ? CR6 CR66 ? CCP4 12.500 180.000 ? ? 2 ? ? CR66 NRD6 ? CCP4 12.500 180.000 ? ? 2 ? ? CR66 NR16 ? CCP4 12.500 180.000 ? ? 2 ? ? CR66 NR6 ? CCP4 12.500 180.000 ? ? 2 ? ? S S ? CCP4 3.500 0.000 ? ? 2 'AMBER (CHARMM IS 4.0)' ? S CH2 ? CCP4 1.000 0.000 ? ? 3 'AMBER (CHARMM IS 1.2/2)' ? C CA ? AMBER 14.50 180.0 ? ? 2 'intrpol.bsd.on C6H6' ? C CB ? AMBER 12.00 180.0 ? ? 2 'intrpol.bsd.on C6H6' ? C CM ? AMBER 8.70 180.0 ? ? 2 'intrpol.bsd.on C6H6' ? C N* ? AMBER 5.80 180.0 ? ? 2 'JCC,7,(1986),230' ? C NA ? AMBER 5.40 180.0 ? ? 2 'JCC,7,(1986),230' ? C NC ? AMBER 8.00 180.0 ? ? 2 'JCC,7,(1986),230' ? C OH ? AMBER 1.80 180.0 ? ? 2 'JCC,7,(1986),230' ? C CT ? AMBER 0.00 0.0 ? ? 2 'JCC,7,(1986),230' ? CA CA ? AMBER 14.50 180.0 ? ? 2 'intrpol.bsd.on C6H6' ? CA CB ? AMBER 14.00 180.0 ? ? 2 'intrpol.bsd.on C6H6' ? CA CM ? AMBER 10.20 180.0 ? ? 2 'intrpol.bsd.on C6H6' ? CA CT ? AMBER 0.00 0.0 ? ? 2 'JCC,7,(1986),230' ? CA N2 ? AMBER 9.60 180.0 ? ? 2 'reinterpolated 93' ? CA NA ? AMBER 6.00 180.0 ? ? 2 'JCC,7,(1986),230' ? CA NC ? AMBER 9.60 180.0 ? ? 2 'JCC,7,(1986),230' ? CB CB ? AMBER 21.80 180.0 ? ? 2 'intrpol.bsd.on C6H6' ? CB N* ? AMBER 6.60 180.0 ? ? 2 'JCC,7,(1986),230' ? CB NB ? AMBER 5.10 180.0 ? ? 2 'JCC,7,(1986),230' ? CB NC ? AMBER 8.30 180.0 ? ? 2 'JCC,7,(1986),230' ? CK N* ? AMBER 6.80 180.0 ? ? 2 'JCC,7,(1986),230' ? CK NB ? AMBER 20.00 180.0 ? ? 2 'JCC,7,(1986),230' ? CM CM ? AMBER 26.60 180.0 ? ? 2 'intrpol.bsd.on C6H6' ? CM CT ? AMBER 0.00 0.0 ? ? 3 'JCC,7,(1986),230' ? CM N* ? AMBER 7.40 180.0 ? ? 2 'JCC,7,(1986),230' ? CQ NC ? AMBER 13.60 180.0 ? ? 2 'JCC,7,(1986),230' ? CT CT ? AMBER 1.40 0.0 ? ? 3 'JCC,7,(1986),230' ? CT N ? AMBER 0.00 0.0 ? ? 2 'JCC,7,(1986),230' ? CT N* ? AMBER 0.00 0.0 ? ? 2 'JCC,7,(1986),230' ? CT N2 ? AMBER 0.00 0.0 ? ? 3 'JCC,7,(1986),230' ? CT OH ? AMBER 0.50 0.0 ? ? 3 'JCC,7,(1986),230' ? CT OS ? AMBER 1.15 0.0 ? ? 3 'JCC,7,(1986),230' ? OH P ? AMBER 0.75 0.0 ? ? 3 'JCC,7,(1986),230' ? OS P ? AMBER 0.75 0.0 ? ? 3 'JCC,7,(1986),230' ? C N ? AMBER 10.00 180.0 ? ? 2 'AA|check Wendy?&NMA' ? CT N3 ? AMBER 1.40 0.0 ? ? 3 'JCC,7,(1986),230' ? CT S ? AMBER 1.00 0.0 ? ? 3 'JCC,7,(1986),230' ? CT SH ? AMBER 0.75 0.0 ? ? 3 'JCC,7,(1986),230' ? C* CB ? AMBER 6.70 180.0 ? ? 2 'intrpol.bsd.onC6H6aa' ? C* CT ? AMBER 0.00 0.0 ? ? 2 'JCC,7,(1986),230' ? C* CW ? AMBER 26.10 180.0 ? ? 2 'intrpol.bsd.on C6H6' ? CA CN ? AMBER 14.50 180.0 ? ? 2 'reinterpolated 93' ? CB CN ? AMBER 12.00 180.0 ? ? 2 'reinterpolated 93' ? CC CT ? AMBER 0.00 0.0 ? ? 2 'JCC,7,(1986),230' ? CC CV ? AMBER 20.60 180.0 ? ? 2 'intrpol.bsd.on C6H6' ? CC CW ? AMBER 21.50 180.0 ? ? 2 'intrpol.bsd.on C6H6' ? CC NA ? AMBER 5.60 180.0 ? ? 2 'JCC,7,(1986),230' ? CC NB ? AMBER 4.80 180.0 ? ? 2 'JCC,7,(1986),230' ? CN NA ? AMBER 6.10 180.0 ? ? 2 'reinterpolated 93' ? CR NA ? AMBER 9.30 180.0 ? ? 2 'JCC,7,(1986),230' ? CR NB ? AMBER 10.00 180.0 ? ? 2 'JCC,7,(1986),230' ? CV NB ? AMBER 4.80 180.0 ? ? 2 'JCC,7,(1986),230' ? CW NA ? AMBER 6.00 180.0 ? ? 2 'JCC,7,(1986),230' CT CT OS CT AMBER 0.383 0.0 ? ? 3 ? CT CT OS CT AMBER 0.1 180.0 ? ? 2 ? C N CT C AMBER 0.30 180.0 ? ? 2 'Kollman et al. 1997' C N CT C AMBER 0.85 000.0 ? ? 1 'Kollman et al. 1997' N CT C N AMBER 0.30 180.0 ? ? 2 'Kollman et al. 1997' N CT C N AMBER 0.85 000.0 ? ? 1 'Kollman et al. 1997' CT CT N C AMBER 0.50 180.0 ? ? 4 ? CT CT N C AMBER 0.15 180.0 ? ? 3 ? CT CT N C AMBER 0.53 0.0 ? ? 1 ? CT CT C N AMBER 0.100 0.0 ? ? 4 ? CT CT C N AMBER 0.07 0.0 ? ? 2 ? H N C O AMBER 2.50 180.0 ? ? 2 'JCC,7,(1986),230' H N C O AMBER 2.00 0.0 ? ? 1 'J.C.cistrans NMA DE' CT S S CT AMBER 3.50 0.0 ? ? 2 'JCC,7,(1986),230' CT S S CT AMBER 0.60 0.0 ? ? 3 'JCC,7,(1986),230' OS CT CT OS AMBER 0.144 0.0 ? ? 3 'JCC,7,(1986),230' OS CT CT OS AMBER 1.00 0.0 ? ? 2 'pucker anal (93)' OS CT CT OH AMBER 0.144 0.0 ? ? 3 'JCC,7,(1986),230' OS CT CT OH AMBER 1.00 0.0 ? ? 2 'pucker anal (93)' OH CT CT OH AMBER 0.144 0.0 ? ? 3 'JCC,7,(1986),230' OH CT CT OH AMBER 1.00 0.0 ? ? 2 'check glicolWC puc' OH P OS CT AMBER 0.25 0.0 ? ? 3 'JCC,7,(1986),230' OH P OS CT AMBER 1.20 0.0 ? ? 2 'gg> ene.631g*/mp2' OS P OS CT AMBER 0.25 0.0 ? ? 3 'JCC,7,(1986),230' OS P OS CT AMBER 1.20 0.0 ? ? 2 'gg> ene.631g*/mp2' OS CT N* CK AMBER 0.50 180.0 ? ? 2 'sugar frag calc (PC)' OS CT N* CK AMBER 2.50 0.0 ? ? 1 'sugar frag calc (PC)' OS CT N* CM AMBER 0.50 180.0 ? ? 2 'sugar frag calc (PC)' OS CT N* CM AMBER 2.50 0.0 ? ? 1 'sugar frag calc (PC)' ? ? C O AMBER 10.5 180. ? ? 2 'JCC,7,(1986),230' ? O2 C O2 AMBER 10.5 180. ? ? 2 'JCC,7,(1986),230' ? ? N H AMBER 1.0 180. ? ? 2 'JCC,7,(1986),230' ? ? N2 H AMBER 1.0 180. ? ? 2 'JCC,7,(1986),230' ? ? NA H AMBER 1.0 180. ? ? 2 'JCC,7,(1986),230' ? N2 CA N2 AMBER 10.5 180. ? ? 2 'JCC,7,(1986),230' ? CT N CT AMBER 1.0 180. ? ? 2 'JCC,7,(1986),230' ? ? CA HA AMBER 1.1 180. ? ? 2 'bsd.on C6H6 nmodes' ? ? CW H4 AMBER 1.1 180. ? ? 2 ? ? ? CR H5 AMBER 1.1 180. ? ? 2 ? ? ? CV H4 AMBER 1.1 180. ? ? 2 ? ? ? CQ H5 AMBER 1.1 180. ? ? 2 ? ? ? CK H5 AMBER 1.1 180. ? ? 2 ? ? ? CM H4 AMBER 1.1 180. ? ? 2 ? ? ? CM HA AMBER 1.1 180. ? ? 2 ? ? ? CA H4 AMBER 1.1 180. ? ? 2 'bsd.on C6H6 nmodes' ? ? CA H5 AMBER 1.1 180. ? ? 2 'bsd.on C6H6 nmodes' CK CB N* CT AMBER 1.0 180. ? ? 2 ? CM C N* CT AMBER 1.0 180. ? ? 2 'dac guess, 9/94' CM C CM CT AMBER 1.1 180. ? ? 2 ? CT O C OH AMBER 10.5 180. ? ? 2 ? NA CV CC CT AMBER 1.1 180. ? ? 2 ? NB CW CC CT AMBER 1.1 180. ? ? 2 ? NA CW CC CT AMBER 1.1 180. ? ? 2 ? CW CB C* CT AMBER 1.1 180. ? ? 2 ? CA CA CA CT AMBER 1.1 180. ? ? 2 ? C CM CM CT AMBER 1.1 180. ? ? 2 'dac guess, 9/94' NC CM CA N2 AMBER 1.1 180. ? ? 2 'dac guess, 9/94' CB NC CA N2 AMBER 1.1 180. ? ? 2 'dac, 10/94' NA NC CA N2 AMBER 1.1 180. ? ? 2 'dac, 10/94' CA CA C OH AMBER 1.1 180. ? ? 2 ? C C2 NA C CHARMM 0.3 0.0 ? ? 2 '?' C CB CB NS CHARMM 2.5 180.00 ? ? 2 '?' C CT1 NH1 C CHARMM 0.2000 180.00 ? ? 1 'ALLOW PEP ALA DIPEPTIDE FOR NEW C VDW RMIN ' C CT2 NH1 C CHARMM 0.2000 180.00 ? ? 1 'ALLOW PEP ALA DIPEPTIDE FOR NEW C VDW RMIN ' C N CP1 C CHARMM 0.8000 0.00 ? ? 3 'ALLOW PRO PEP 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' C NA CB NB CHARMM 2.5 180.00 ? ? 2 '?' C2 C2 NS C CHARMM 0.3 0.00 ? ? 2 '?' C2 CH C OS CHARMM 1.5 0.0 ? ? 3 '?' C2 CH C OSS CHARMM 1.5 0.0 ? ? 3 '?' C2 CH C OST CHARMM 1.5 0.0 ? ? 3 '?' C2 CH NA C CHARMM 0.3 0.0 ? ? 2 '?' C2 CH NA H CHARMM 0.3 0.0 ? ? 2 '?' C2 NS C NA CHARMM 6.0 180.00 ? ? 2 '?' CA CA CA CA CHARMM 3.1000 180.00 ? ? 2 'ALLOW ARO ' CA CA CA CA CHARMM 3.1000 180.00 ? ? 2 'ALLOW ARO' CA CA CA ON2B CHARMM 3.10 2 180.0 ? ? 'PHENOL PHOSPHATE ' CA CA ON2B P CHARMM 0.20 3 180.0 ? ? 'PHENOL PHOSPHATE ADM' CA CA ON2B P CHARMM 1.40 2 180.0 ? ? 'PHENOL PHOSPHATE ADM' CA CB CB NA CHARMM 2.5 180.0 ? ? 2 '?' CA CB CB NS CHARMM 2.5 180.00 ? ? 2 '?' CA CB NA CB CHARMM 2.5 180.00 ? ? 2 '?' CA CPT CPT CA CHARMM 3.1000 180.00 ? ? 2 'ALLOW ARO FIT TO INDOLE' CA CPT CPT CA CHARMM 3.1000 180.00 ? ? 2 'ALLOW ARO FIT TO INDOLE' CA CT2 CT1 C CHARMM 0.0400 0.00 ? ? 3 'ALLOW ARO 2.7 KCAL/MOLE CH3 ROT IN ETHYLBENZENE 3/7/92' CA CY CPT CA CHARMM 3.0000 180.00 ? ? 2 'ALLOW ARO' CA NA CB CB CHARMM 2.5 180.00 ? ? 2 '?' CA NY CPT CA CHARMM 3.0000 180.00 ? ? 2 'ALLOW ARO FIT TO INDOLE' CA ON2B P ON3 CHARMM 0.10 3 0.0 ? ? 'PHENOL PHOSPHATE ADM' CA ON2B P ON4 CHARMM 0.50 3 0.0 ? ? 'PHENOL PHOSPHATE ADM' CA ON2B P ON4 CHARMM 0.95 2 0.0 ? ? 'PHENOL PHOSPHATE ADM' CB CH N2 H2 CHARMM 6.0 180.0 ? ? 2 '?' CBS CTS CTS CTS CHARMM -0.5605 0.0 ? ? 2 '?' CBS CTS CTS CTS CHARMM -1.0683 0.0 ? ? 1 '?' CBS CTS CTS CTS CHARMM 0.1955 0.0 ? ? 3 '?' CBS CTS CTS OES CHARMM -0.0618 0.0 ? ? 3 '?' CBS CTS CTS OES CHARMM -0.3145 0.0 ? ? 2 '?' CBS CTS CTS OES CHARMM -1.2007 0.0 ? ? 1 '?' CBS CTS CTS OHS CHARMM -0.0340 0.0 ? ? 3 '?' CBS CTS CTS OHS CHARMM -0.3739 0.0 ? ? 2 '?' CBS CTS CTS OHS CHARMM -1.9139 0.0 ? ? 1 '?' CBS OES CTS CTS CHARMM -0.3018 0.0 ? ? 2 '?' CBS OES CTS CTS CHARMM -0.8477 0.0 ? ? 1 '?' CBS OES CTS CTS CHARMM 0.3763 0.0 ? ? 3 '?' CC CP1 N C CHARMM 0.8000 0.00 ? ? 3 'ALLOW PRO PEP 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CC CT1 CT2 CA CHARMM 0.0400 0.00 ? ? 3 'ALLOW ARO 2.7 KCAL/MOLE CH3 ROT IN ETHYLBENZENE 3/7/92' CC CT1 NH1 C CHARMM 0.2000 180.00 ? ? 1 'ALLOW PEP POL ALA DIPEPTIDE FOR NEW C VDW RMIN ' CC CT2 NH1 C CHARMM 0.2000 180.00 ? ? 1 'ALLOW PEP POL ALANINE DIPEPTIDE; NMA; ACETATE; ETC. ' CD CP1 N C CHARMM 0.0000 180.00 ? ? 1 'ALLOW PRO PEP 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CD CT1 NH1 C CHARMM 0.2000 180.00 ? ? 1 'ALLOW PEP POL ALA DIPEPTIDE FOR NEW C VDW RMIN ' CD CT2 NH1 C CHARMM 0.2000 180.00 ? ? 1 'ALLOW PEP POL ALANINE DIPEPTIDE; NMA; ACETATE; ETC. BACKBON ' CE CB CB CA CHARMM 5.0 180.00 ? ? 2 '?' CE CB CB CB CHARMM 5.0 180.00 ? ? 2 '?' CE CB CB CE CHARMM 5.0 180.00 ? ? 2 '?' CE CB CB NA CHARMM 5.0 180.00 ? ? 2 '?' CE CB CB NC CHARMM 5.0 180.00 ? ? 2 '?' CE CB CB NS CHARMM 5.0 180.00 ? ? 2 '?' CE1 CE1 CT3 HA CHARMM 0.0300 0.00 ? ? 3 'FOR BUTENE' CE2 CE1 CT2 CT3 CHARMM 0.5000 0.00 ? ? 3 'FOR BUTENE' CE2 CE1 CT2 HA CHARMM 0.1200 0.00 ? ? 3 'FOR BUTENE' CE2 CE1 CT3 HA CHARMM 0.0500 180.00 ? ? 3 'FOR PROPENE' CEL1 CEL1 CTL2 CTL2 CHARMM 0.4000 0.00 ? ? 3 '1-BUTENE ' CEL1 CEL1 CTL2 HAL CHARMM 0.0300 0.00 ? ? 3 'BUTENE' CEL1 CEL1 CTL3 HAL CHARMM 0.0300 0.00 ? ? 3 'BUTENE' CEL2 CEL1 CTL2 CTL2 CHARMM 0.4000 0.00 ? ? 3 '1-BUTENE ' CEL2 CEL1 CTL2 CTL3 CHARMM 0.4000 0.00 ? ? 3 '1-BUTENE ' CEL2 CEL1 CTL2 HAL CHARMM 0.1200 0.00 ? ? 3 '1-BUTENE' CEL2 CEL1 CTL3 HAL CHARMM 0.050 180.00 ? ? 3 'PROPENE' CN1 CN3 CN9 HN7 CHARMM 0.00 0.0 ? ? 3 'PAR_51 ADM 8/1/91' CN1 CN3 CN9 HN7 CHARMM 0.00 0.0 ? ? 3 'PAR_51' CN1 CN5 CN5 NN2 CHARMM 20.0 180.0 ? ? 2 'PAR_49' CN1 CN5 CN5 NN3A CHARMM 6.0 180.0 ? ? 2 'PAR_49' CN1 NN2 CN3 CN3 CHARMM 3.5 180.0 ? ? 2 'PAR_32' CN1 NN2 CN9 HN7 CHARMM 0.19 0.0 ? ? 3 '1-M-THY' CN1 NN2G CN2 NN3A CHARMM 6.0 180.0 ? ? 2 'PAR_49' CN1 NN2U CN1 NN2 CHARMM 3.5 180.0 ? ? 2 'PAR_32' CN1A CN3 CN3 HN3 CHARMM 1.0 180.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' CN1A CN3 CN3A HN3B CHARMM 5.0 180.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' CN1A CN3 CN3B HN3B CHARMM 1.0 180.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' CN1A CN3 CN3C NN2 CHARMM 2.5 180.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' CN2 CN3D CN3 HN3 CHARMM 4.0 180.0 ? ? 2 '5MC 9/9/93' CN2 CN3D CN9 HN7 CHARMM 0.35 0.0 ? ? 3 '5MC 9/9/93' CN2 CN5 CN5 NN2 CHARMM 20.0 180.0 ? ? 2 'A PAR_24' CN2 CN5 CN5 NN3A CHARMM 6.0 180.0 ? ? 2 'PAR_24 PAR_A7 9/30/91' CN2 NN3 CN1 NN2 CHARMM 4.5 180.0 ? ? 2 'PAR_13' CN2 NN3A CN5 CN5 CHARMM 6.0 180.0 ? ? 2 'PAR_49' CN3 CN1 NN2 CN1 CHARMM 3.5 180.0 ? ? 2 'PAR_32' CN3 CN1 NN2U HN2 CHARMM 1.8 180.0 ? ? 2 'PAR_A2 JWK 9/30/91' CN3 CN1A CN3 HN3 CHARMM 7.0 180.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' CN3 CN1A CN3 HN3B CHARMM 7.0 180.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' CN3 CN2 NN1 HN1 CHARMM 2.0 180.0 ? ? 2 'PAR_40' CN3 CN2 NN3 CN1 CHARMM 4.5 180.0 ? ? 2 'PAR_13' CN3 CN3 CN1 NN2U CHARMM 3.0 180.0 ? ? 2 'PAR_A1 JWK 9/30/91' CN3 CN3 CN2 NN3 CHARMM 4.0 180.0 ? ? 2 'PAR_39' CN3 CN3 CN9 HN7 CHARMM 0.00 0.0 ? ? 3 'PAR_51 ADM 8/1/91' CN3 CN3 CN9 HN7 CHARMM 0.00 0.0 ? ? 3 'PAR_51' CN3 CN3A CN3 CN1A CHARMM 3.0 180.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' CN3 CN3A CN3 CN3B CHARMM 6.0 180.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' CN3 CN3D CN2 NN3 CHARMM 1.0 180.0 ? ? 2 '5MC 9/9/93' CN3 CN3D CN9 HN7 CHARMM 0.0 0.0 ? ? 3 '5MC 9/9/93' CN3 NN2 CN3B HN3B CHARMM 7.0 180.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' CN3 NN2 CN3C HN3 CHARMM 7.0 180.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' CN3 NN2 CN6B CN6 CHARMM 0.5 0.0 ? ? 3 '?' CN3 NN2 CN9 HN7 CHARMM 0.00 0.0 ? ? 3 '1-M-THY' CN3A CN3 CN1A NN1 CHARMM 0.35 180.0 ? ? 1 'NAD/PPI JJP1/ADM 7/95' CN3A CN3 CN1A NN1 CHARMM 0.62 0.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' CN3A CN3 CN1A ON1 CHARMM 2.38 180.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' CN3B CN3 CN1A NN1 CHARMM 0.35 0.0 ? ? 1 'NAD/PPI JJP1/ADM 7/95' CN3B CN3 CN1A NN1 CHARMM 0.62 0.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' CN3B CN3 CN1A ON1 CHARMM 2.38 180.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' CN3B NN2 CN3B CN3 CHARMM 4.0 180.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' CN3C CN3 CN1A NN1 CHARMM 1.10 180.0 ? ? 1 'NADH JJP1 ADM 4/95' CN3C CN3 CN1A NN1 CHARMM 1.95 180.0 ? ? 2 'NADH JJP1 ADM 4/95' CN3C CN3 CN1A ON1 CHARMM 0.30 0.0 ? ? 1 'NADH JJP1 ADM 4/95' CN3C CN3 CN1A ON1 CHARMM 1.95 180.0 ? ? 2 'NADH JJP1 ADM 4/95' CN3C CN3 CN8 CN3 CHARMM 4.0 180.0 ? ? 3 'NAD/PPI JJP1/ADM 7/95' CN3C NN2 CN3C CN3 CHARMM 0.1 180.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' CN3D CN2 NN1 HN1 CHARMM 2.0 180.0 ? ? 2 '5MC 9/9/93' CN3D CN2 NN3 CN1 CHARMM 10.0 180.0 ? ? 2 '5MC 9/9/93' CN3D CN3 NN2 CN1 CHARMM 1.0 180.0 ? ? 2 '5MC 9/9/93' CN4 NN2 CN9 HN7 CHARMM 0.00 0.0 ? ? 3 '9-M-ADE' CN5 CN1 NN2G CN2 CHARMM 6.0 180.0 ? ? 2 'PAR_49' CN5 CN2 NN1 HN1 CHARMM 2.5 180.0 ? ? 2 'PAR_26 PAR_A10 9/30/91' CN5 CN2 NN3A CN4 CHARMM 6.0 180.0 ? ? 2 'PAR_24 PAR_A7 9/30/91' CN5 CN5 NN2 CN4 CHARMM 10.0 180.0 ? ? 2 'PAR_47 PAR_A7 9/30/91' CN5 CN5 NN3A CN4 CHARMM 6.0 180.0 ? ? 2 'PAR_24 PAR_A7 9/30/91' CN5 CN5 NN3I CN4 CHARMM 6.0 180.0 ? ? 2 '?' CN5 CN5 NN4 CN4 CHARMM 8.0 180.0 ? ? 2 'PAR_25 PAR_A7 9/30/91' CN5 NN2 CN6B CN6 CHARMM 0.5 0.0 ? ? 3 '?' CN5 NN2 CN9 HN7 CHARMM 0.19 0.0 ? ? 3 '9-M-ADE' CN6 ON6 CN6B NN5 CHARMM 0.10 0.0 ? ? 3 '?' CN6B CN6 CN6 ON2 CHARMM 0.2 0.0 ? ? 2 'ADM (RIBO)' CN6B CN6 CN6 ON5 CHARMM 0.2 0.0 ? ? 2 'ADM (RIBO)' CN6B CN6C CN6 ON2 CHARMM 0.45 0.0 ? ? 2 'ADM (DEO)' CN6B CN6C CN6 ON5 CHARMM 0.45 0.0 ? ? 2 'ADM (DEO)' CN8 CN3 CN1A NN1 CHARMM 0.35 180.0 ? ? 3 'NADH JJP1 ADM 4/95' CN8 CN3 CN1A NN1 CHARMM 0.40 0.0 ? ? 6 'NADH JJP1 ADM 4/95' CN8 CN3 CN1A NN1 CHARMM 0.50 180.0 ? ? 2 'NADH JJP1 ADM 4/95' CN8 CN3 CN1A ON1 CHARMM 0.40 0.0 ? ? 6 'NADH JJP1 ADM 4/95' CN8 CN3 CN1A ON1 CHARMM 1.00 0.0 ? ? 3 'NADH JJP1 ADM 4/95' CN8 CN3 CN1A ON1 CHARMM 1.00 180.0 ? ? 2 'NADH JJP1 ADM 4/95' CN8 CN3 CN3C NN2 CHARMM 0.1 180.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' CN8 CN8 CN8 CN8 CHARMM 0.15 0.0 ? ? 1 '?' CN9 CN3D CN3 HN3 CHARMM 4.0 180.0 ? ? 2 '5MC 9/9/93' CN9 CN8 CN8 CN8 CHARMM 0.15 0.0 ? ? 1 '?' CN9 CN8 CN8 CN9 CHARMM 0.15 0.0 ? ? 1 '?' CP1 C N CP1 CHARMM 0.3000 0.00 ? ? 4 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CP1 C N CP1 CHARMM 2.7500 180.00 ? ? 2 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CP2 CP1 N C CHARMM 0.8000 0.00 ? ? 3 'ALLOW PRO PEP 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CP2 CP3 N C CHARMM 0.0000 180.00 ? ? 3 'ALLOW PRO PEP 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CP2 CP3 N C CHARMM 0.0000 180.00 ? ? 3 'ALLOW PRO PEP 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CP2 CP3 N CP1 CHARMM 0.1000 0.00 ? ? 3 'ALLOW PRO 6-31 G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CP2 CP3 N CP1 CHARMM 0.1000 0.00 ? ? 3 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CP2 CP3 NP CP1 CHARMM 0.0800 0.00 ? ? 3 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CP3 N C CP1 CHARMM 0.3000 0.00 ? ? 4 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CP3 N C CP1 CHARMM 2.7500 180.00 ? ? 2 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CP3 N CP1 C CHARMM 0.1000 0.00 ? ? 3 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CP3 N CP1 CC CHARMM 0.1000 0.00 ? ? 3 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CP3 N CP1 CP2 CHARMM 0.1000 0.00 ? ? 3 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CP3 NP CP1 C CHARMM 0.0800 0.00 ? ? 3 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CP3 NP CP1 CC CHARMM 0.0800 0.00 ? ? 3 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CP3 NP CP1 CD CHARMM 0.0800 0.00 ? ? 3 'ALLOW PRO PEP 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CP3 NP CP1 CP2 CHARMM 0.0800 0.00 ? ? 3 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CPH2 NR1 CPH1 CPH1 CHARMM 14.0000 180.00 ? ? 2 'ALLOW ARO HIS 7/20/89' CPH2 NR2 CPH1 CPH1 CHARMM 14.0000 180.00 ? ? 2 'ALLOW ARO HIS 7/20/89' CPH2 NR3 CPH1 CPH1 CHARMM 12.0000 180.00 ? ? 2 'ALLOW ARO HIS 7/20/89' CPT CA CA CA CHARMM 3.1000 180.00 ? ? 2 'ALLOW ARO FIT TO INDOLE' CPT CPT CA CA CHARMM 3.1000 180.00 ? ? 2 'ALLOW ARO FIT TO INDOLE' CPT CPT CY CA CHARMM 4.0000 180.00 ? ? 2 'ALLOW ARO FIT TO INDOLE' CPT CPT NY CA CHARMM 5.0000 180.00 ? ? 2 'ALLOW ARO FIT TO INDOLE' CT1 C N CP1 CHARMM 0.3000 0.00 ? ? 4 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CT1 C N CP1 CHARMM 2.7500 180.00 ? ? 2 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CT1 C N CP3 CHARMM 0.3000 0.00 ? ? 4 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CT1 C N CP3 CHARMM 2.7500 180.00 ? ? 2 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CT1 C NH1 CT1 CHARMM 1.6000 0.00 ? ? 1 'ALLOW PEP REVISED TO ADJUST NMA CIS/TRANS ENERGY DIFFERENCE. (LK)' CT1 C NH1 CT1 CHARMM 2.5000 180.00 ? ? 2 'ALLOW PEP GIVES APPROPRIATE NMA CIS/TRANS BARRIER. (LK)' CT1 CT1 NH1 C CHARMM 1.8000 0.00 ? ? 1 'ALLOW PEP ALA DIPEPTIDE FOR NEW C VDW RMIN ' CT1 CT2 CA CA CHARMM 0.2300 180.00 ? ? 2 'ALLOW ARO ALI ETHYLBENZENE ETHYL ROTATION ADM 3/7/92' CT1 CT2 CPH1 CPH1 CHARMM 0.0000 0.00 ? ? 3 'ALLOW ARO 4-ETHYLIMIDAZOLE 4-21G ROT BAR ADM 3/4/92' CT1 CT2 CPH1 CPH1 CHARMM 0.2000 0.00 ? ? 1 'ALLOW ARO 4-ETHYLIMIDAZOLE 4-21G ROT BAR ADM 3/4/92' CT1 CT2 CPH1 CPH1 CHARMM 0.2700 0.00 ? ? 2 'ALLOW ARO 4-ETHYLIMIDAZOLE 4-21G ROT BAR ADM 3/4/92' CT1 CT2 CY CA CHARMM 0.2300 180.00 ? ? 2 'ALLOW ARO FROM ETHYLBENZENE 3/7/92' CT1 CT2 CY CPT CHARMM 0.2300 180.00 ? ? 2 'ALLOW ARO FROM ETHYLBENZENE 3/7/92' CT1 NH1 C CP1 CHARMM 1.6000 0.00 ? ? 1 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CT1 NH1 C CP1 CHARMM 2.5000 180.00 ? ? 2 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CT2 C N CP1 CHARMM 0.3000 0.00 ? ? 4 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CT2 C N CP1 CHARMM 2.7500 180.00 ? ? 2 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CT2 C N CP3 CHARMM 0.3000 0.00 ? ? 4 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CT2 C N CP3 CHARMM 2.7500 180.00 ? ? 2 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CT2 C NH1 CT1 CHARMM 1.6000 0.00 ? ? 1 'ALLOW PEP REVISED TO ADJUST NMA CIS/TRANS ENERGY DIFFERENCE. (LK)' CT2 C NH1 CT1 CHARMM 2.5000 180.00 ? ? 2 'ALLOW PEP GIVES APPROPRIATE NMA CIS/TRANS BARRIER. (LK)' CT2 C NH1 CT2 CHARMM 1.6000 0.00 ? ? 1 'ALLOW PEP REVISED TO ADJUST NMA CIS/TRANS ENERGY DIFFERENCE. (LK)' CT2 C NH1 CT2 CHARMM 2.5000 180.00 ? ? 2 'ALLOW PEP GIVES APPROPRIATE NMA CIS/TRANS BARRIER. (LK)' CT2 C NH1 CT3 CHARMM 1.6000 0.00 ? ? 1 'ALLOW PEP FROM CT2 C NH1 CT2 ADM 10/21/96' CT2 C NH1 CT3 CHARMM 2.5000 180.00 ? ? 2 'ALLOW PEP FROM CT2 C NH1 CT2 ADM 10/21/96' CT2 CA CA CA CHARMM 3.1000 180.00 ? ? 2 'ALLOW ARO TOLUENE AND ETHYLBENZENE' CT2 CPH1 NR1 CPH2 CHARMM 3.0000 180.00 ? ? 2 'ALLOW ARO HIS 7/22/89 FROM HA CPH1 NR1 CPH2' CT2 CPH1 NR2 CPH2 CHARMM 3.0000 180.00 ? ? 2 'ALLOW ARO HIS 7/22/89 FROM HA CPH1 NR2 CPH2' CT2 CPH1 NR3 CPH2 CHARMM 2.5000 180.00 ? ? 2 'ALLOW ARO HIS 6/27/90' CT2 CT1 NH1 C CHARMM 1.8000 0.00 ? ? 1 'ALLOW PEP ALA DIPEPTIDE FOR NEW C VDW RMIN ' CT2 CT2 CPH1 CPH1 CHARMM 0.4000 0.00 ? ? 1 'ALLOW ARO 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. 9/4/89' CT2 CT2 CT2 CT2 CHARMM 0.1500 0.00 ? ? 1 'ALLOW ALI ALKANE 3/2/92 BUTANE TRANS/GAUCHE' CT2 CT2 NH1 C CHARMM 1.8000 0.00 ? ? 1 'ALLOW PEP FROM CT2 CT1 NH1 C FOR LACTAMS ADM' CT2 CY CPT CA CHARMM 3.0000 180.00 ? ? 2 'ALLOW ARO' CT2 CY CPT CPT CHARMM 3.0000 180.00 ? ? 2 'ALLOW ARO' CT2 NH1 C CP1 CHARMM 1.6000 0.00 ? ? 1 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CT2 NH1 C CP1 CHARMM 2.5000 180.00 ? ? 2 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CT2 NH1 C CT1 CHARMM 1.6000 0.00 ? ? 1 'ALLOW PEP REVISED TO ADJUST NMA CIS/TRANS ENERGY DIFFERENCE. (LK)' CT2 NH1 C CT1 CHARMM 2.5000 180.00 ? ? 2 'ALLOW PEP GIVES APPROPRIATE NMA CIS/TRANS BARRIER. (LK)' CT2 SM SM CT2 CHARMM 0.9000 0.00 ? ? 3 'ALLOW ALI SUL ION IMPROVED CSSC DIHEDRAL IN DMDS 5/15/92 (FL)' CT2 SM SM CT2 CHARMM 1.0000 0.00 ? ? 1 'ALLOW ALI SUL ION IMPROVED CSSC DIHEDRAL IN DMDS 5/15/92 (FL)' CT2 SM SM CT2 CHARMM 4.1000 0.00 ? ? 2 'ALLOW ALI SUL ION MP 6-311G** DIMETHYLDISULFIDE 3/26/92 (FL)' CT3 C N CP1 CHARMM 0.3000 0.00 ? ? 4 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CT3 C N CP1 CHARMM 2.7500 180.00 ? ? 2 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CT3 C N CP3 CHARMM 0.3000 0.00 ? ? 4 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CT3 C N CP3 CHARMM 2.7500 180.00 ? ? 2 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CT3 C NH1 CT1 CHARMM 1.6000 0.00 ? ? 1 'ALLOW PEP REVISED TO ADJUST NMA CIS/TRANS ENERGY DIFFERENCE. (LK)' CT3 C NH1 CT1 CHARMM 2.5000 180.00 ? ? 2 'ALLOW PEP GIVES APPROPRIATE NMA CIS/TRANS BARRIER. (LK)' CT3 C NH1 CT2 CHARMM 1.6000 0.00 ? ? 1 'ALLOW PEP FOR ACETYLATED GLY N-TERMINUS ADM' CT3 C NH1 CT2 CHARMM 2.5000 180.00 ? ? 2 'ALLOW PEP FOR ACETYLATED GLY N-TERMINUS ADM' CT3 C NH1 CT3 CHARMM 1.6000 0.00 ? ? 1 'ALLOW PEP REVISED TO ADJUST NMA CIS/TRANS ENERGY DIFFERENCE. (LK)' CT3 C NH1 CT3 CHARMM 2.5000 180.00 ? ? 2 'ALLOW PEP GIVES APPROPRIATE NMA CIS/TRANS BARRIER. (LK)' CT3 CA CA CA CHARMM 3.1000 180.00 ? ? 2 'ALLOW ARO TOLUENE 3/7/92' CT3 CE1 CE2 HA2 CHARMM 5.2000 180.00 ? ? 2 'FOR PROPENE' CT3 CPH1 NR1 CPH2 CHARMM 3.0000 180.00 ? ? 2 'ALLOW ARO HIS 7/22/89 FROM HA CPH1 NR1 CPH2' CT3 CT1 NH1 C CHARMM 1.8000 0.00 ? ? 1 'ALLOW PEP ALA DIPEPTIDE FOR NEW C VDW RMIN ' CT3 CT2 CA CA CHARMM 0.2300 180.00 ? ? 2 'ALLOW ARO ALI ETHYLBENZENE ETHYL ROTATION ADM 3/7/92' CT3 CT2 CPH1 CPH1 CHARMM 0.0000 0.00 ? ? 3 'ALLOW ARO 4-ETHYLIMIDAZOLE 4-21G ROT BAR ADM 3/4/92' CT3 CT2 CPH1 CPH1 CHARMM 0.2000 0.00 ? ? 1 'ALLOW ARO 4-ETHYLIMIDAZOLE 4-21G ROT BAR ADM 3/4/92' CT3 CT2 CPH1 CPH1 CHARMM 0.2700 0.00 ? ? 2 'ALLOW ARO 4-ETHYLIMIDAZOLE 4-21G ROT BAR ADM 3/4/92' CT3 CT2 CT2 CT2 CHARMM 0.1500 0.00 ? ? 1 'ALLOW ALI ALKANE 3/2/92 BUTANE TRANS/GAUCHE' CT3 CT2 CT2 CT3 CHARMM 0.1500 0.00 ? ? 1 'ALLOW ALI ALKANE 3/2/92 BUTANE TRANS/GAUCHE' CT3 CT2 CY CA CHARMM 0.2300 180.00 ? ? 2 'ALLOW ARO FROM ETHYLBENZENE 3/7/92' CT3 CT2 CY CPT CHARMM 0.2300 180.00 ? ? 2 'ALLOW ARO FROM ETHYLBENZENE 3/7/92' CT3 CT2 S CT3 CHARMM 0.2400 180.00 ? ? 1 'ALOW ALI SUL ION EXPT. MEETS 3/26/92 (FL)' CT3 CT2 S CT3 CHARMM 0.3700 0.00 ? ? 3 'ALOW ALI SUL ION' CT3 NH1 C CP1 CHARMM 1.6000 0.00 ? ? 1 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CT3 NH1 C CP1 CHARMM 2.5000 180.00 ? ? 2 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' CT3 NH1 C CT1 CHARMM 1.6000 0.00 ? ? 1 'ALLOW PEP REVISED TO ADJUST NMA CIS/TRANS ENERGY DIFFERENCE. (LK)' CT3 NH1 C CT1 CHARMM 2.5000 180.00 ? ? 2 'ALLOW PEP GIVES APPROPRIATE NMA CIS/TRANS BARRIER. (LK)' CT3 S CT2 CT2 CHARMM 0.2400 180.00 ? ? 1 'ALOW ALI SUL ION EXPT. MEETS 3/26/92 (FL)' CT3 S CT2 CT2 CHARMM 0.3700 0.00 ? ? 3 'ALOW ALI SUL ION EXPT. MEETS 3/26/92 (FL)' CT3 SM SM CT3 CHARMM 0.9000 0.00 ? ? 3 'ALLOW ALI SUL ION IMPROVED CSSC DIHEDRAL IN DMDS 5/15/92 (FL)' CT3 SM SM CT3 CHARMM 1.0000 0.00 ? ? 1 'ALLOW ALI SUL ION IMPROVED CSSC DIHEDRAL IN DMDS 5/15/92 (FL)' CT3 SM SM CT3 CHARMM 4.1000 0.00 ? ? 2 'ALLOW ALI SUL ION MP 6-311G** DIMETHYLDISULFIDE 3/26/92 (FL)' CTL1 CTL2 CL OSL CHARMM -0.15 180.00 ? ? 1 'METHYL PROPIONATE' CTL1 CTL2 CL OSL CHARMM 0.53 180.00 ? ? 2 'METHYL PROPIONATE' CTL2 CEL1 CEL2 HAL2 CHARMM 5.2000 180.00 ? ? 2 'PROPENE' CTL2 CTL1 OSL CL CHARMM 0.7 180.00 ? ? 1 'ETHYL ACETATE' CTL2 CTL2 CL OSL CHARMM -0.15 180.00 ? ? 1 'METHYL PROPIONATE' CTL2 CTL2 CL OSL CHARMM 0.53 180.00 ? ? 2 'METHYL PROPIONATE' CTL2 CTL2 CTL2 CTL2 CHARMM 0.15 0.00 ? ? 1 'ALKANE' CTL2 CTL2 CTL2 CTL3 CHARMM 0.15 0.00 ? ? 1 'ALKANE' CTL2 CTL2 OSL CL CHARMM 0.7 180.00 ? ? 1 'ETHYL ACETATE' CTL2 OSL SL O2L CHARMM 0.00 0.00 ? ? 3 'METHYLSULFATE' CTL3 CEL1 CEL1 HAL1 CHARMM 1.0000 180.00 ? ? 2 '2-BUTENE ' CTL3 CEL1 CEL2 HAL2 CHARMM 5.2000 180.00 ? ? 2 'PROPENE' CTL3 CTL1 OSL CL CHARMM 0.7 180.00 ? ? 1 'ETHYL ACETATE' CTL3 CTL2 CL OSL CHARMM -0.15 180.00 ? ? 1 'METHYL PROPIONATE' CTL3 CTL2 CL OSL CHARMM 0.53 180.00 ? ? 2 'METHYL PROPIONATE' CTL3 CTL2 CTL2 CTL3 CHARMM 0.15 0.00 ? ? 1 'ALKANE' CTL3 CTL2 OSL CL CHARMM 0.7 180.00 ? ? 1 'ETHYL ACETATE' CTL3 OSL SL O2L CHARMM 0.00 0.00 ? ? 3 'METHYLSULFATE' CTS CTS CBS OES CHARMM -0.0618 0.0 ? ? 3 '?' CTS CTS CBS OES CHARMM -0.3145 0.0 ? ? 2 '?' CTS CTS CBS OES CHARMM -1.2007 0.0 ? ? 1 '?' CTS CTS CBS OHS CHARMM -0.0340 0.0 ? ? 3 '?' CTS CTS CBS OHS CHARMM -0.3739 0.0 ? ? 2 '?' CTS CTS CBS OHS CHARMM -1.9139 0.0 ? ? 1 '?' CTS CTS CTS CTS CHARMM -0.5605 0.0 ? ? 2 '?' CTS CTS CTS CTS CHARMM -1.0683 0.0 ? ? 1 '?' CTS CTS CTS CTS CHARMM 0.1955 0.0 ? ? 3 '?' CTS CTS CTS OES CHARMM -0.0618 0.0 ? ? 3 '?' CTS CTS CTS OES CHARMM -0.3145 0.0 ? ? 2 '?' CTS CTS CTS OES CHARMM -1.2007 0.0 ? ? 1 '?' CTS CTS CTS OHS CHARMM -0.0340 0.0 ? ? 3 '?' CTS CTS CTS OHS CHARMM -0.3739 0.0 ? ? 2 '?' CTS CTS CTS OHS CHARMM -1.9139 0.0 ? ? 1 '?' CTS OES CBS CTS CHARMM -0.3018 0.0 ? ? 2 '?' CTS OES CBS CTS CHARMM -0.8477 0.0 ? ? 1 '?' CTS OES CBS CTS CHARMM 0.3763 0.0 ? ? 3 '?' CTS OES CTS CTS CHARMM -0.3018 0.0 ? ? 2 '?' CTS OES CTS CTS CHARMM -0.8477 0.0 ? ? 1 '?' CTS OES CTS CTS CHARMM 0.3763 0.0 ? ? 3 '?' CY CA NY CPT CHARMM 5.0000 180.00 ? ? 2 'ALLOW ARO FIT TO INDOLE' CY CPT CA CA CHARMM 3.0000 180.00 ? ? 2 'ALLOW ARO FIT TO INDOLE' CY CPT CPT CA CHARMM 10.0000 180.00 ? ? 2 'ALLOW ARO FIT TO INDOLE' H NH1 C CP1 CHARMM 2.5000 180.00 ? ? 2 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' H NH1 C CT1 CHARMM 2.5000 180.00 ? ? 2 'ALLOW PEP GIVES APPROPRIATE NMA CIS/TRANS BARRIER. (LK)' H NH1 C CT2 CHARMM 2.5000 180.00 ? ? 2 'ALLOW PEP GIVES APPROPRIATE NMA CIS/TRANS BARRIER. (LK)' H NH1 C CT3 CHARMM 2.5000 180.00 ? ? 2 'ALLOW PEP GIVES APPROPRIATE NMA CIS/TRANS BARRIER. (LK)' H NH1 CT1 C CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP ALANINE DIPEPTIDE AB INITIO CALC (LK)' H NH1 CT1 CC CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP POL FOR ASN ASP GLN GLU AND CTERS' H NH1 CT1 CD CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP POL ACETIC ACID PURE SOLVENT' H NH1 CT1 CT1 CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP ALANINE DIPEPTIDE AB INITIO CALC (LK)' H NH1 CT1 CT2 CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP ALANINE DIPEPTIDE AB INITIO CALC (LK)' H NH1 CT1 CT3 CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP ALANINE DIPEPTIDE AB INITIO CALC (LK)' H NH1 CT2 C CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP ALANINE DIPEPTIDE AB INITIO CALC (LK)' H NH1 CT2 CC CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP POL ALANINE DIPEPTIDE; NMA; ACETATE; ETC. BACKBONE PARAM' H NH1 CT2 CD CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP POL ACETIC ACID PURE SOLVENT' H NH1 CT2 CT2 CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP FROM H NH1 CT2 CT3 FOR LACTAMS ADM' H NH1 CT2 CT3 CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP ALANINE DIPEPTIDE AB INITIO CALC (LK)' H NH2 CC CP1 CHARMM 2.5000 180.00 ? ? 2 'ALLOW PEP POL ARO PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' H NH2 CC CT1 CHARMM 1.4000 180.00 ? ? 2 'ALLOW PEP POL ARO PRO ACETAMIDE ' H NH2 CC CT2 CHARMM 1.4000 180.00 ? ? 2 'ALLOW PEP POL ARO PRO ACETAMIDE ' H NH2 CC CT3 CHARMM 1.4000 180.00 ? ? 2 'ALLOW PEP POL ARO PRO ACETAMIDE ' H NR1 CPH1 CPH1 CHARMM 1.0000 180.00 ? ? 2 'ALLOW ARO HIS 7/20/89' H NR1 CPH1 CT2 CHARMM 1.0000 180.00 ? ? 2 'ALLOW ARO HIS 7/22/89 FROM HA CPH1 NR1 H' H NR1 CPH1 CT3 CHARMM 1.0000 180.00 ? ? 2 'ALLOW ARO HIS 7/22/89 FROM HA CPH1 NR1 H' H NR3 CPH1 CPH1 CHARMM 1.4000 180.00 ? ? 2 'ALLOW ARO HIS 6/27/90' H NR3 CPH1 CT2 CHARMM 3.0000 180.00 ? ? 2 'ALLOW ARO HIS 7/22/89 FROM HC NR3 CPH1 HA' H NR3 CPH1 CT3 CHARMM 3.0000 180.00 ? ? 2 'ALLOW ARO HIS 7/22/89 FROM HC NR3 CPH1 HA' H NY CA CY CHARMM 0.8000 180.00 ? ? 2 'ALLOW ARO 12/30/91 FOR JWK' H NY CA CY CHARMM 0.8000 180.00 ? ? 2 'ALLOW ARO' H NY CPT CA CHARMM 0.8000 180.00 ? ? 2 'ALLOW ARO 12/30/91 FOR JWK' H NY CPT CA CHARMM 0.8000 180.00 ? ? 2 'ALLOW ARO' H NY CPT CPT CHARMM 0.8000 180.00 ? ? 2 'ALLOW ARO FIT TO INDOLE' H NY CPT CPT CHARMM 0.8000 180.00 ? ? 2 'ALLOW ARO FIT TO INDOLE' H OH1 CA CA CHARMM 0.9900 180.00 ? ? 2 'ALLOW ARO ALC PHENOL OH ROT BAR 3.37 KCAL/MOLE ADM 3/7/92' H OH1 CT1 CT1 CHARMM 0.1800 0.00 ? ? 2 'ALLOW ALC 2-PROPANOL OH HF/6-31G* TORSIONAL SURFACE 3/2/93' H OH1 CT1 CT1 CHARMM 0.3200 0.00 ? ? 3 'ALLOW ALC 2-PROPANOL OH HF/6-31G* TORSIONAL SURFACE 3/2/93' H OH1 CT1 CT1 CHARMM 1.3300 0.00 ? ? 1 'ALLOW ALC 2-PROPANOL OH HF/6-31G* TORSIONAL SURFACE 3/2/93' H OH1 CT1 CT3 CHARMM 0.1800 0.00 ? ? 2 'ALLOW ALC 2-PROPANOL OH HF/6-31G* TORSIONAL SURFACE 3/2/93' H OH1 CT1 CT3 CHARMM 0.3200 0.00 ? ? 3 'ALLOW ALC 2-PROPANOL OH HF/6-31G* TORSIONAL SURFACE 3/2/93' H OH1 CT1 CT3 CHARMM 1.3300 0.00 ? ? 1 'ALLOW ALC 2-PROPANOL OH HF/6-31G* TORSIONAL SURFACE 3/2/93' H OH1 CT2 CT1 CHARMM 0.3000 0.00 ? ? 2 'ALLOW ALC ETHANOL OH HF/6-31G* TORSIONAL SURFACE 3/2/93' H OH1 CT2 CT1 CHARMM 0.4200 0.00 ? ? 3 'ALLOW ALC ETHANOL OH HF/6-31G* TORSIONAL SURFACE 3/2/93' H OH1 CT2 CT1 CHARMM 1.3000 0.00 ? ? 1 'ALLOW ALC ETHANOL OH HF/6-31G* TORSIONAL SURFACE 3/2/93' H OH1 CT2 CT2 CHARMM 0.3000 0.00 ? ? 2 'ALLOW ALC ETHANOL OH HF/6-31G* TORSIONAL SURFACE 3/2/93' H OH1 CT2 CT2 CHARMM 0.4200 0.00 ? ? 3 'ALLOW ALC ETHANOL OH HF/6-31G* TORSIONAL SURFACE 3/2/93' H OH1 CT2 CT2 CHARMM 1.3000 0.00 ? ? 1 'ALLOW ALC ETHANOL OH HF/6-31G* TORSIONAL SURFACE 3/2/93' H OH1 CT2 CT3 CHARMM 0.3000 0.00 ? ? 2 'ALLOW ALC ETHANOL OH HF/6-31G* TORSIONAL SURFACE 3/2/93' H OH1 CT2 CT3 CHARMM 0.4200 0.00 ? ? 3 'ALLOW ALC ETHANOL OH HF/6-31G* TORSIONAL SURFACE 3/2/93' H OH1 CT2 CT3 CHARMM 1.3000 0.00 ? ? 1 'ALLOW ALC ETHANOL OH HF/6-31G* TORSIONAL SURFACE 3/2/93' HA CA CA CA CHARMM 3.5000 180.00 ? ? 2 'ALLOW ARO 10/02/89' HA CA CA CA CHARMM 3.5000 180.00 ? ? 2 'ALLOW ARO' HA CA CA CPT CHARMM 3.5000 180.00 ? ? 2 'ALLOW ARO' HA CA CA HA CHARMM 2.5000 180.00 ? ? 2 'ALLOW ARO' HA CA CPT CPT CHARMM 3.0000 180.00 ? ? 2 'ALLOW ARO TRP (JES)' HA CA CPT CY CHARMM 4.0000 180.00 ? ? 2 'ALLOW ARO' HA CA CY CPT CHARMM 1.2000 180.00 ? ? 2 'ALLOW ARO' HA CA CY CT2 CHARMM 1.2000 180.00 ? ? 2 'ALLOW ARO' HA CA NY CPT CHARMM 3.0000 180.00 ? ? 2 'ALLOW ARO' HA CA NY H CHARMM 1.0000 180.00 ? ? 2 'ALLOW ARO' HA CC NH2 H CHARMM 1.4000 180.00 ? ? 2 'ALLOW PEP POL ACETAMIDE ' HA CP3 N C CHARMM 0.0000 180.00 ? ? 3 'ALLOW PRO PEP 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' HA CP3 N CP1 CHARMM 0.1000 0.00 ? ? 3 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' HA CP3 NP CP1 CHARMM 0.0800 0.00 ? ? 3 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' HA CT1 CT2 CA CHARMM 0.0400 0.00 ? ? 3 'ALLOW ARO 2.7 KCAL/MOLE CH3 ROT IN ETHYLBENZENE 3/7/92' HA CT2 CPH1 CPH1 CHARMM 0.0000 0.00 ? ? 3 'ALLOW ARO 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. 9/4/89' HA CT2 CY CA CHARMM 0.2500 180.00 ? ? 2 'ALLOW ARO' HA CT2 CY CPT CHARMM 0.2500 180.00 ? ? 2 'ALLOW ARO' HA CT2 NH1 C CHARMM 0.0000 0.00 ? ? 3 'ALLOW PEP LK FOR AUTOGENERATE DIHE SP2-METHYL NO DIHEDRAL POTENTIAL' HA CT2 NH1 H CHARMM 0.0000 0.00 ? ? 3 'ALLOW PEP LK FOR AUTOGENERATE DIHE SP2-METHYL NO DIHEDRAL POTENTIAL' HA CT2 S CT3 CHARMM 0.2800 0.00 ? ? 3 'ALLOW ALI SUL ION' HA CT3 CPH1 CPH1 CHARMM 0.0000 0.00 ? ? 3 'ALLOW ARO 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. 9/4/89' HA CT3 CS HA CHARMM 0.1600 0.00 ? ? 3 'ALLOW SUL ETHYLTHIOLATE 6-31+G* GEOM/FREQ 6/1/92' HA CT3 CT2 CA CHARMM 0.0400 0.00 ? ? 3 'ALLOW ARO 2.7 KCAL/MOLE CH3 ROT IN ETHYLBENZENE 3/7/92' HA CT3 NH1 C CHARMM 0.0000 0.00 ? ? 3 'ALLOW PEP LK FOR AUTOGENERATE DIHE SP2-METHYL NO DIHEDRAL POTENTIAL' HA CT3 NH1 H CHARMM 0.0000 0.00 ? ? 3 'ALLOW PEP LK FOR AUTOGENERATE DIHE SP2-METHYL NO DIHEDRAL POTENTIAL' HA CT3 S CT2 CHARMM 0.2800 0.00 ? ? 3 'ALLOW ALI SUL ION' HA CY CA CPT CHARMM 1.2000 180.00 ? ? 2 'ALLOW ARO' HA CY CA HA CHARMM 1.2000 180.00 ? ? 2 'ALLOW ARO' HA CY CPT CA CHARMM 3.0000 180.00 ? ? 2 'ALLOW ARO' HA CY CPT CPT CHARMM 3.0000 180.00 ? ? 2 'ALLOW ARO' HA1 CE1 CE2 HA2 CHARMM 5.2000 180.00 ? ? 2 'FOR PROPENE' HA1 CE1 CT2 CT3 CHARMM 0.1200 0.00 ? ? 3 'FOR BUTENE' HA1 CE1 CT2 HA CHARMM 0.8700 0.00 ? ? 3 'FOR BUTENE' HA1 CE1 CT3 HA CHARMM 0.3400 0.00 ? ? 3 'FOR BUTENE' HA2 CE2 CE1 CT2 CHARMM 5.2000 180.00 ? ? 2 'FOR BUTENE' HAL CTL2 CL OHL CHARMM 0.00 180.00 ? ? 6 '?' HAL CTL3 CL OHL CHARMM 0.00 180.00 ? ? 6 '?' HAL CTL3 OSL SL CHARMM 0.00 0.00 ? ? 3 'METHYLSULFATE' HAL1 CEL1 CEL1 HAL1 CHARMM 1.0000 180.00 ? ? 2 '2-BUTENE ' HAL1 CEL1 CEL2 HAL2 CHARMM 5.2000 180.00 ? ? 2 'PROPENE' HAL1 CEL1 CTL2 CTL2 CHARMM 0.1200 0.00 ? ? 3 'BUTENE' HAL1 CEL1 CTL2 CTL3 CHARMM 0.1200 0.00 ? ? 3 'BUTENE' HAL1 CEL1 CTL2 HAL CHARMM 0.8700 0.00 ? ? 3 'BUTENE' HAL1 CEL1 CTL3 HAL CHARMM 0.3400 0.00 ? ? 3 'BUTENE' HAS CBS CTS CTS CHARMM 0.0000 0.0 ? ? 1 '?' HAS CBS CTS CTS CHARMM 0.0000 0.0 ? ? 2 '?' HAS CBS CTS CTS CHARMM 0.1441 0.0 ? ? 3 '?' HAS CBS CTS HAS CHARMM 0.0000 0.0 ? ? 1 '?' HAS CBS CTS HAS CHARMM 0.0000 0.0 ? ? 2 '?' HAS CBS CTS HAS CHARMM 0.1595 0.0 ? ? 3 '?' HAS CBS OES CTS CHARMM 0.0000 0.0 ? ? 1 '?' HAS CBS OES CTS CHARMM 0.0000 0.0 ? ? 2 '?' HAS CBS OES CTS CHARMM 0.2840 0.0 ? ? 3 '?' HAS CTS CTS CBS CHARMM 0.0000 0.0 ? ? 1 '?' HAS CTS CTS CBS CHARMM 0.0000 0.0 ? ? 2 '?' HAS CTS CTS CBS CHARMM 0.1441 0.0 ? ? 3 '?' HAS CTS CTS CTS CHARMM 0.0000 0.0 ? ? 1 '?' HAS CTS CTS CTS CHARMM 0.0000 0.0 ? ? 2 '?' HAS CTS CTS CTS CHARMM 0.1441 0.0 ? ? 3 '?' HAS CTS CTS HAS CHARMM 0.0000 0.0 ? ? 1 '?' HAS CTS CTS HAS CHARMM 0.0000 0.0 ? ? 2 '?' HAS CTS CTS HAS CHARMM 0.1595 0.0 ? ? 3 '?' HAS CTS OES CBS CHARMM 0.0000 0.0 ? ? 1 '?' HAS CTS OES CBS CHARMM 0.0000 0.0 ? ? 2 '?' HAS CTS OES CBS CHARMM 0.2840 0.0 ? ? 3 '?' HAS CTS OES CTS CHARMM 0.0000 0.0 ? ? 1 '?' HAS CTS OES CTS CHARMM 0.0000 0.0 ? ? 2 '?' HAS CTS OES CTS CHARMM 0.2840 0.0 ? ? 3 '?' HB CP1 N C CHARMM 0.8000 0.00 ? ? 3 'ALLOW PRO PEP 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' HB CP1 N CP3 CHARMM 0.1000 0.00 ? ? 3 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' HB CP1 NP CP3 CHARMM 0.0800 0.00 ? ? 3 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' HB CT1 NH1 C CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP ALANINE DIPEPTIDE AB INITIO CALC (LK)' HB CT1 NH1 H CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP ALANINE DIPEPTIDE AB INITIO CALC (LK)' HB CT2 NH1 C CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP ALANINE DIPEPTIDE AB INITIO CALC (LK)' HB CT2 NH1 H CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP ALANINE DIPEPTIDE AB INITIO CALC (LK)' HB CT3 NH1 C CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP ALANINE DIPEPTIDE AB INITIO CALC (LK)' HB CT3 NH1 H CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP ALANINE DIPEPTIDE AB INITIO CALC (LK)' HC NH2 CT2 CD CHARMM 0.1100 0.00 ? ? 3 'FROM ? CT3 NH2 X NEUTRAL GLYCINE ADM' HC NH2 CT2 HB CHARMM 0.1100 0.00 ? ? 3 'FROM ? CT3 NH2 X NEUTRAL GLYCINE ADM' HC NP CP1 C CHARMM 0.0800 0.00 ? ? 3 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' HC NP CP1 CC CHARMM 0.0800 0.00 ? ? 3 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' HC NP CP1 CD CHARMM 0.0800 0.00 ? ? 3 'ALLOW PRO PEP 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' HC NP CP1 CP2 CHARMM 0.0800 0.00 ? ? 3 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' HC NP CP1 HB CHARMM 0.0800 0.00 ? ? 3 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' HC NP CP3 CP2 CHARMM 0.0800 0.00 ? ? 3 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' HC NP CP3 HA CHARMM 0.0800 0.00 ? ? 3 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' HN1 NN1 CN6B CN6 CHARMM 0.5 0.0 ? ? 3 '?' HN2 NN2 CN3 HN3 CHARMM 1.8 180.0 ? ? 2 'PAR_36' HN2 NN2 CN3B HN3B CHARMM 3.0 180.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' HN2 NN2 CN3C HN3 CHARMM 4.0 180.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' HN2 NN2 CN4 HN3 CHARMM 1.5 180.0 ? ? 2 'PAR_44 PAR_A7 9/30/91' HN3 CN3 CN1 ON1 CHARMM 4.0 180.0 ? ? 2 'PAR_A1 JWK 9/30/91' HN3 CN3 CN3 HN3 CHARMM 3.0 180.0 ? ? 2 'PAR_34' HN3 CN4 NN2G CN1 CHARMM 1.5 180.0 ? ? 2 '?' HN3 CN4 NN2G HN2 CHARMM 1.5 180.0 ? ? 2 '?' HN3B CN3 CN3A HN3B CHARMM 2.0 180.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' HN3B CN3 CN3B HN3B CHARMM 1.0 180.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' HOS OHS CBS CTS CHARMM 0.1336 0.0 ? ? 2 '?' HOS OHS CBS CTS CHARMM 0.3274 0.0 ? ? 3 '?' HOS OHS CBS CTS CHARMM 1.0504 0.0 ? ? 1 '?' HOS OHS CBS HAS CHARMM 0.0000 0.0 ? ? 1 '?' HOS OHS CBS HAS CHARMM 0.0000 0.0 ? ? 2 '?' HOS OHS CBS HAS CHARMM 0.1694 0.0 ? ? 3 '?' HOS OHS CTS CBS CHARMM 0.1336 0.0 ? ? 2 '?' HOS OHS CTS CBS CHARMM 0.3274 0.0 ? ? 3 '?' HOS OHS CTS CBS CHARMM 1.0504 0.0 ? ? 1 '?' HOS OHS CTS CTS CHARMM 0.1336 0.0 ? ? 2 '?' HOS OHS CTS CTS CHARMM 0.3274 0.0 ? ? 3 '?' HOS OHS CTS CTS CHARMM 1.0504 0.0 ? ? 1 '?' HOS OHS CTS HAS CHARMM 0.0000 0.0 ? ? 1 '?' HOS OHS CTS HAS CHARMM 0.0000 0.0 ? ? 2 '?' HOS OHS CTS HAS CHARMM 0.1694 0.0 ? ? 3 '?' HP CA CA CA CHARMM 4.2000 180.00 ? ? 2 'ALLOW ARO BENZENE' HP CA CA CPT CHARMM 3.0000 180.00 ? ? 2 'ALLOW ARO FIT TO INDOLE' HP CA CA CT2 CHARMM 4.2000 180.00 ? ? 2 'ALLOW ARO TOLUENE AND ETHYLBENZENE' HP CA CA CT3 CHARMM 4.2000 180.00 ? ? 2 'ALLOW ARO TOLUENE 3/7/92' HP CA CA HP CHARMM 2.4000 180.00 ? ? 2 'ALLOW ARO BENZENE' HP CA CA ON2B CHARMM 4.20 2 180.0 ? ? 'PHENOL PHOSPHATE ' HP CA CPT CPT CHARMM 3.0000 180.00 ? ? 2 'ALLOW ARO INDOLE 05/14/91' HP CA CPT CY CHARMM 3.0000 180.00 ? ? 2 'ALLOW ARO FIT TO INDOLE' HP CA CY CPT CHARMM 2.0000 180.00 ? ? 2 'ALLOW ARO' HP CA CY CT2 CHARMM 1.2000 180.00 ? ? 2 'ALLOW ARO INDOLE 05/14/91' HP CA NY CPT CHARMM 2.0000 180.00 ? ? 2 'ALLOW ARO' HP CA NY H CHARMM 0.4000 180.00 ? ? 2 'ALLOW ARO FIT TO INDOLE' HP CY CA HP CHARMM 1.0000 180.00 ? ? 2 'ALLOW ARO FIT TO INDOLE' HP CY CPT CA CHARMM 2.8000 180.00 ? ? 2 'ALLOW ARO FIT TO INDOLE' HP CY CPT CPT CHARMM 2.8000 180.00 ? ? 2 'ALLOW ARO FIT TO INDOLE' HR1 CPH1 CPH1 CT2 CHARMM 1.0000 180.00 ? ? 2 'ALLOW ARO HIS 6/27/90' HR1 CPH1 CPH1 CT3 CHARMM 1.0000 180.00 ? ? 2 'ALLOW ARO HIS 6/27/90' HR1 CPH1 CPH1 HR1 CHARMM 1.0000 180.00 ? ? 2 'ALLOW ARO HIS 6/27/90 HIS' HR1 CPH1 NR3 CPH2 CHARMM 2.5000 180.00 ? ? 2 'ALLOW ARO HIS 6/27/90' HR1 CPH1 NR3 H CHARMM 3.0000 180.00 ? ? 2 'ALLOW ARO HIS 6/27/90' HR1 CPH2 NR1 CPH1 CHARMM 3.0000 180.00 ? ? 2 'ALLOW ARO HIS 6/27/90' HR1 CPH2 NR1 H CHARMM 1.0000 180.00 ? ? 2 'ALLOW ARO HIS 6/27/90' HR1 CPH2 NR2 CPH1 CHARMM 3.0000 180.00 ? ? 2 'ALLOW ARO HIS 6/27/90' HR2 CPH2 NR3 CPH1 CHARMM 3.0000 180.00 ? ? 2 'ALLOW ARO HIS 6/27/90' HR2 CPH2 NR3 H CHARMM 0.0000 180.00 ? ? 2 'ALLOW ARO HIS 6/27/90 YES 0.0' HR3 CPH1 CPH1 CT2 CHARMM 2.0000 180.00 ? ? 2 'ALLOW ARO MAINTAIN OLD ALIPHATIC H VDW PARAMS' HR3 CPH1 CPH1 CT3 CHARMM 2.0000 180.00 ? ? 2 'ALLOW ARO MAINTAIN OLD ALIPHATIC H VDW PARAMS' HR3 CPH1 CPH1 HR3 CHARMM 2.0000 180.00 ? ? 2 'ALLOW ARO MAINTAIN OLD ALIPHATIC H VDW PARAMS' HR3 CPH1 NR1 CPH2 CHARMM 3.0000 180.00 ? ? 2 'ALLOW ARO MAINTAIN OLD ALIPHATIC H VDW PARAMS' HR3 CPH1 NR1 H CHARMM 1.0000 180.00 ? ? 2 'ALLOW ARO MAINTAIN OLD ALIPHATIC H VDW PARAMS' HR3 CPH1 NR2 CPH2 CHARMM 3.0000 180.00 ? ? 2 'ALLOW ARO MAINTAIN OLD ALIPHATIC H VDW PARAMS' HS S CT2 CT1 CHARMM 0.1500 0.00 ? ? 2 'ALLOW ALI SUL ION METHANETHIOL PURE SOLVENT 6/22/92' HS S CT2 CT1 CHARMM 0.2400 0.00 ? ? 1 'ALLOW ALI SUL ION METHANETHIOL PURE SOLVENT 6/22/92' HS S CT2 CT1 CHARMM 0.2700 0.00 ? ? 3 'ALLOW ALI SUL ION METHANETHIOL PURE SOLVENT 6/22/92' HS S CT2 CT3 CHARMM 0.1500 0.00 ? ? 2 'ALLOW ALI SUL ION ETHANETHIOL C-C-S-H SURFACE 4/18/93' HS S CT2 CT3 CHARMM 0.2400 0.00 ? ? 1 'ALLOW ALI SUL ION ETHANETHIOL C-C-S-H SURFACE 4/18/93' HS S CT2 CT3 CHARMM 0.2700 0.00 ? ? 3 'ALLOW ALI SUL ION ETHANETHIOL C-C-S-H SURFACE 4/18/93' HS S CT2 HA CHARMM 0.2000 0.00 ? ? 3 'ALLOW ALI SUL ION METHANETHIOL PURE SOLVENT 6/22/92' HS S CT3 HA CHARMM 0.2000 0.00 ? ? 3 'ALLOW ALI SUL ION METHANETHIOL PURE SOLVENT 6/22/92' N C CP1 CP2 CHARMM 0.4000 0.00 ? ? 1 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' N C CP1 CP2 CHARMM 0.6000 0.00 ? ? 2 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' N C CP1 HB CHARMM 0.4000 180.00 ? ? 1 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' N C CP1 HB CHARMM 0.6000 0.00 ? ? 2 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' N C CP1 N CHARMM -0.3000 0.00 ? ? 4 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' N C CP1 N CHARMM 0.3000 0.00 ? ? 1 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' N C CT1 CT1 CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' N C CT1 CT2 CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' N C CT1 CT3 CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' N C CT1 HB CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' N C CT2 HB CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' N C CT3 HA CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' N CT1 CT2 CA CHARMM 0.0400 0.00 ? ? 3 'ALLOW ARO 2.7 KCAL/MOLE CH3 ROT IN ETHYLBENZENE 3/7/92' NA C C2 C2 CHARMM 1.5 0.00 ? ? 3 '?' NA C2 C NA CHARMM 1.5 0.0 ? ? 3 '?' NA CB CB NB CHARMM 2.5 180.00 ? ? 2 '?' NA CB NA CA CHARMM 2.5 180.00 ? ? 2 '?' NC CB CB NB CHARMM 2.5 180.00 ? ? 2 '?' NH1 C CP1 CP2 CHARMM 0.4000 0.00 ? ? 1 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' NH1 C CP1 CP2 CHARMM 0.6000 0.00 ? ? 2 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' NH1 C CP1 HB CHARMM 0.4000 180.00 ? ? 1 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' NH1 C CP1 HB CHARMM 0.6000 0.00 ? ? 2 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' NH1 C CP1 N CHARMM -0.3000 0.00 ? ? 4 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' NH1 C CP1 N CHARMM 0.3000 0.00 ? ? 1 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' NH1 C CT1 CT1 CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP ALA DIPEPTIDE CORRXN FOR NEW C VDW RMIN 4/10/93 (LK)' NH1 C CT1 CT2 CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP ALA DIPEPTIDE CORRXN FOR NEW C VDW RMIN 4/10/93 (LK)' NH1 C CT1 CT3 CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP ALA DIPEPTIDE CORRXN FOR NEW C VDW RMIN 4/10/93 (LK)' NH1 C CT1 HB CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP ALANINE DIPEPTIDE AB INITIO CALC (LK)' NH1 C CT1 NH1 CHARMM 0.6000 0.00 ? ? 1 'ALLOW PEP ALA DIPEPTIDE FOR NEW C VDW RMIN 3/3/93' NH1 C CT2 CT2 CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP FROM NH1 C CT1 CT2 FOR LACTAMS ADM' NH1 C CT2 HA CHARMM 0.0000 0.00 ? ? 3 'ALLOW PEP LK FOR AUTOGENERATE DIHE SP2-METHYL NO DIHEDRAL POTENTIAL' NH1 C CT2 HB CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP ALANINE DIPEPTIDE AB INITIO CALC (LK)' NH1 C CT2 NH1 CHARMM 0.6000 0.00 ? ? 1 'ALLOW PEP ALA DIPEPTIDE FOR NEW C VDW RMIN 3/3/93' NH1 C CT3 HA CHARMM 0.0000 0.00 ? ? 3 'ALLOW PEP LK FOR AUTOGENERATE DIHE SP2-METHYL NO DIHEDRAL POTENTIAL' NH1 CT1 C N CHARMM 0.4000 0.00 ? ? 1 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' NH1 CT2 C N CHARMM 0.4000 0.00 ? ? 1 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' NH2 CC CP1 CP2 CHARMM 0.4000 0.00 ? ? 1 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' NH2 CC CP1 CP2 CHARMM 0.6000 0.00 ? ? 2 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' NH2 CC CP1 HB CHARMM 0.4000 180.00 ? ? 1 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' NH2 CC CP1 HB CHARMM 0.6000 0.00 ? ? 2 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' NH2 CC CP1 N CHARMM -0.3000 0.00 ? ? 4 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' NH2 CC CP1 N CHARMM 0.3000 0.00 ? ? 1 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' NH2 CC CT2 HA CHARMM 0.0000 180.00 ? ? 3 'ALLOW POL 8/13/90 ACETAMIDE GEOMETRY AND VIBRATIONS' NH2 CC CT2 HA CHARMM 0.0000 180.00 ? ? 3 'ALLOW POL ACETAMIDE GEOMETRY AND VIBRATIONS' NH3 CT1 C N CHARMM 0.4000 0.00 ? ? 1 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' NH3 CT1 C NH1 CHARMM 0.6000 0.00 ? ? 1 'ALLOW PEP PRO ALA DIPEPTIDE FOR NEW C VDW RMIN 3/3/93' NH3 CT1 CC NH2 CHARMM 0.4000 0.00 ? ? 1 'ALLOW PEP PRO ALANINE DIPEPTIDE; NMA; ACETATE; ETC. BACKBONE PARAM' NH3 CT2 C N CHARMM 0.4000 0.00 ? ? 1 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' NH3 CT2 C NH1 CHARMM 0.4000 0.00 ? ? 1 'ALLOW PEP PRO FOR PRES GLYP' NH3 CT2 CC NH2 CHARMM 0.4000 0.00 ? ? 1 'ALLOW PEP PRO ALANINE DIPEPTIDE; NMA; ACETATE; ETC. BACKBONE PARAM' NH3L CTL2 CTL2 OHL CHARMM 0.7 180.00 ? ? 1 'ETHANOLAMINE' NH3L CTL2 CTL2 OSL CHARMM 0.7 180.00 ? ? 1 'ETHANOLAMINE' NN1 CN2 CN3 HN3 CHARMM 2.0 180.0 ? ? 2 'PAR_39' NN1 CN2 CN3D CN3 CHARMM 0.0 180.0 ? ? 2 '5MC 9/9/93' NN1 CN2 CN3D CN9 CHARMM 0.0 180.0 ? ? 2 '5MC 9/9/93' NN2 CN1 CN3 CN9 CHARMM 3.00 0.0 ? ? 3 'PAR_51' NN2 CN1 NN2U HN2 CHARMM 1.8 180.0 ? ? 2 'PAR_A2 JWK 9/30/91' NN2 CN3 CN3 CN1 CHARMM 4.0 180.0 ? ? 2 'PAR_31' NN2 CN3 CN3 CN2 CHARMM 4.0 180.0 ? ? 2 'PAR_7' NN2 CN3 CN3 CN9 CHARMM 3.00 0.0 ? ? 3 'PAR_51' NN2 CN3 CN3D CN2 CHARMM 3.0 180.0 ? ? 2 '5MC 9/9/93' NN2 CN3 CN3D CN9 CHARMM 4.0 180.0 ? ? 2 '5MC 9/9/93' NN2 CN3B CN3 CN3A CHARMM 7.0 180.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' NN2 CN3B CN3 HN3B CHARMM 7.0 180.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' NN2 CN3C CN3 HN3 CHARMM 7.0 180.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' NN2 CN4 NN4 CN5 CHARMM 8.0 180.0 ? ? 2 'PAR_25 PAR_A7 9/30/91' NN2G CN1 CN5 CN5 CHARMM 6.0 180.0 ? ? 2 'PAR_49' NN2G CN2 NN1 HN1 CHARMM 2.0 180.0 ? ? 2 'PAR_49' NN2G CN2 NN3A CN5 CHARMM 6.0 180.0 ? ? 2 'PAR_49' NN2G CN4 NN3I CN5 CHARMM 6.0 180.0 ? ? 2 '?' NN2U CN1 NN2 CN3 CHARMM 3.0 180.0 ? ? 2 'PAR_A1 JWK 9/30/91' NN3 CN1 NN2 CN3 CHARMM 3.5 180.0 ? ? 2 'PAR_39' NN3 CN2 CN3D CN9 CHARMM 0.0 180.0 ? ? 2 '5MC 9/9/93' NN3 CN2 NN1 HN1 CHARMM 2.0 180.0 ? ? 2 'PAR_40' NN3A CN2 CN5 CN5 CHARMM 6.0 180.0 ? ? 2 'PAR_24 PAR_A7 9/30/91' NN3A CN2 NN1 HN1 CHARMM 2.5 180.0 ? ? 2 'PAR_40 PAR_A10 9/30/91' NN3A CN4 NN3A CN2 CHARMM 8.0 180.0 ? ? 2 'PAR_43 PAR_A7 9/30/91' NN3A CN4 NN3A CN5 CHARMM 6.0 180.0 ? ? 2 'PAR_24 PAR_A7 9/30/91' NN3A CN5 CN5 NN4 CHARMM 20.0 180.0 ? ? 2 'A PAR_24 PAR_A7 9/30/91' NN3I CN4 NN2G CN1 CHARMM 1.5 180.0 ? ? 2 '?' NN3I CN4 NN2G HN2 CHARMM 1.5 180.0 ? ? 2 '?' NN4 CN4 NN2 CN5 CHARMM 10.0 180.0 ? ? 2 'PAR_47 PAR_A7 9/30/91' NN4 CN5 CN5 NN2 CHARMM 8.0 180.0 ? ? 2 'PAR_25 PAR_A7 9/30/91' NN5 CN6B CN6 CN6 CHARMM 0.0501 0.0 ? ? 3 '?' NN5 CN6B CN6 HN6 CHARMM 0.0501 0.0 ? ? 3 '?' NN5 CN6B CN6 ON5 CHARMM 0.0501 0.0 ? ? 3 '?' NN5 CN6B CN6C CN6 CHARMM 0.0501 0.0 ? ? 3 '?' NN5 CN6B CN6C HN6 CHARMM 0.0501 0.0 ? ? 3 '?' NN5 CN6B CN6C ON5 CHARMM 0.0501 0.0 ? ? 3 '?' NP CP1 C N CHARMM 0.3000 0.00 ? ? 1 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' NP CP1 C NH1 CHARMM 0.3000 0.00 ? ? 1 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' NP CP1 CC NH2 CHARMM 0.3000 0.00 ? ? 1 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' NR1 CPH1 CPH1 CT2 CHARMM 3.0000 180.00 ? ? 2 'ALLOW ARO HIS 7/22/89 FROM NR1 CPH1 CPH1 HA' NR1 CPH1 CPH1 CT3 CHARMM 3.0000 180.00 ? ? 2 'ALLOW ARO HIS 7/22/89 FROM NR1 CPH1 CPH1 HA' NR1 CPH1 CPH1 HR3 CHARMM 3.0000 180.00 ? ? 2 'ALLOW ARO MAINTAIN OLD ALIPHATIC H VDW PARAMS' NR1 CPH1 CT2 CT1 CHARMM 0.1900 0.00 ? ? 3 'ALLOW ARO 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. 9/4/89' NR1 CPH1 CT2 CT2 CHARMM 0.1900 0.00 ? ? 3 'ALLOW ARO 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. 9/4/89' NR1 CPH1 CT2 CT3 CHARMM 0.1900 0.00 ? ? 3 'ALLOW ARO 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. 9/4/89' NR1 CPH1 CT2 HA CHARMM 0.1900 0.00 ? ? 3 'ALLOW ARO 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. 9/4/89' NR1 CPH1 CT3 HA CHARMM 0.1900 0.00 ? ? 3 'ALLOW ARO 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. 9/4/89' NR1 CPH2 NR2 CPH1 CHARMM 14.0000 180.00 ? ? 2 'ALLOW ARO HIS 7/20/89' NR2 CPH1 CPH1 CT2 CHARMM 3.0000 180.00 ? ? 2 'ALLOW ARO HIS 7/22/89 FROM NR2 CPH1 CPH1 HA' NR2 CPH1 CPH1 CT3 CHARMM 3.0000 180.00 ? ? 2 'ALLOW ARO HIS 7/22/89 FROM NR2 CPH1 CPH1 HA' NR2 CPH1 CPH1 HR3 CHARMM 3.0000 180.00 ? ? 2 'ALLOW ARO MAINTAIN OLD ALIPHATIC H VDW PARAMS' NR2 CPH1 CPH1 NR1 CHARMM 14.0000 180.00 ? ? 2 'ALLOW ARO HIS 7/20/89' NR2 CPH1 CT2 CT1 CHARMM 0.1900 0.00 ? ? 3 'ALLOW ARO HIS CB-CG TORSION' NR2 CPH1 CT2 CT2 CHARMM 0.1900 0.00 ? ? 3 'ALLOW ARO HIS CB-CG TORSION' NR2 CPH1 CT2 CT3 CHARMM 0.1900 0.00 ? ? 3 'ALLOW ARO HIS CB-CG TORSION' NR2 CPH1 CT2 HA CHARMM 0.1900 0.00 ? ? 3 'ALLOW ARO 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. 9/4/89' NR2 CPH1 CT3 HA CHARMM 0.1900 0.00 ? ? 3 'ALLOW ARO 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. 9/4/89' NR2 CPH2 NR1 CPH1 CHARMM 14.0000 180.00 ? ? 2 'ALLOW ARO HIS 7/20/89' NR2 CPH2 NR1 H CHARMM 1.0000 180.00 ? ? 2 'ALLOW ARO HIS 7/20/89' NR3 CPH1 CPH1 CT2 CHARMM 2.5000 180.00 ? ? 2 'ALLOW ARO HIS 6/27/90' NR3 CPH1 CPH1 CT3 CHARMM 2.5000 180.00 ? ? 2 'ALLOW ARO HIS 6/27/90' NR3 CPH1 CPH1 HR1 CHARMM 2.5000 180.00 ? ? 2 'ALLOW ARO HIS 6/27/90' NR3 CPH1 CPH1 NR3 CHARMM 12.0000 180.00 ? ? 2 'ALLOW ARO HIS 6/27/90' NR3 CPH1 CT2 CT1 CHARMM 0.1900 0.00 ? ? 3 'ALLOW ARO 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. 9/4/89' NR3 CPH1 CT2 CT2 CHARMM 0.1900 0.00 ? ? 3 'ALLOW ARO 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. 9/4/89' NR3 CPH1 CT2 CT3 CHARMM 0.1900 0.00 ? ? 3 'ALLOW ARO 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. 9/4/89' NR3 CPH1 CT2 HA CHARMM 0.1900 0.00 ? ? 3 'ALLOW ARO 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. 9/4/89' NR3 CPH1 CT3 HA CHARMM 0.1900 0.00 ? ? 3 'ALLOW ARO 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. 9/4/89' NR3 CPH2 NR3 CPH1 CHARMM 12.0000 180.00 ? ? 2 'ALLOW ARO HIS 7/20/89' NR3 CPH2 NR3 H CHARMM 1.4000 180.00 ? ? 2 'ALLOW ARO HIS 6/27/90' NS CB CB CH CHARMM 2.5 180.00 ? ? 2 '?' NTL CTL2 CTL2 OHL CHARMM -0.4 180.00 ? ? 3 'CHOLINE' NTL CTL2 CTL2 OHL CHARMM 4.3 180.00 ? ? 1 'CHOLINE' NTL CTL2 CTL2 OSL CHARMM -0.4 180.00 ? ? 3 'CHOLINE' NTL CTL2 CTL2 OSL CHARMM 3.3 180.00 ? ? 1 'CHOLINE' NY CA CY CPT CHARMM 4.0000 180.00 ? ? 2 'ALLOW ARO FIT TO INDOLE' NY CA CY CT2 CHARMM 3.5000 180.00 ? ? 2 'ALLOW ARO' NY CA CY HA CHARMM 3.5000 180.00 ? ? 2 'ALLOW ARO' NY CA CY HP CHARMM 3.5000 180.00 ? ? 2 'ALLOW ARO INDOLE 05/14/91' NY CPT CA CA CHARMM 2.8000 180.00 ? ? 2 'ALLOW ARO FIT TO INDOLE' NY CPT CA HA CHARMM 4.0000 180.00 ? ? 2 'ALLOW ARO' NY CPT CA HP CHARMM 3.0000 180.00 ? ? 2 'ALLOW ARO FIT TO INDOLE' NY CPT CPT CA CHARMM 10.0000 180.00 ? ? 2 'ALLOW ARO FIT TO INDOLE' NY CPT CPT CY CHARMM 5.0000 180.00 ? ? 2 'ALLOW ARO FIT TO INDOLE' O C CP1 CP2 CHARMM 0.4000 180.00 ? ? 1 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' O C CP1 CP2 CHARMM 0.6000 0.00 ? ? 2 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' O C CP1 HB CHARMM 0.4000 0.00 ? ? 1 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' O C CP1 HB CHARMM 0.6000 0.00 ? ? 2 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' O C CP1 N CHARMM -0.3000 0.00 ? ? 4 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' O C CT1 CT1 CHARMM 1.4000 0.00 ? ? 1 'ALLOW PEP ALA DIPEPTIDE FOR NEW C VDW RMIN ' O C CT1 CT2 CHARMM 1.4000 0.00 ? ? 1 'ALLOW PEP ALA DIPEPTIDE FOR NEW C VDW RMIN ' O C CT1 CT3 CHARMM 1.4000 0.00 ? ? 1 'ALLOW PEP ALA DIPEPTIDE FOR NEW C VDW RMIN ' O C CT1 HB CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP ALANINE DIPEPTIDE AB INITIO CALC (LK)' O C CT1 NH1 CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP ALANINE DIPEPTIDE AB INITIO CALC (LK)' O C CT1 NH3 CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP PRO BACKBONE PARAMETER SET MADE COMPLETE RLD 8/8/90' O C CT2 CT2 CHARMM 1.4000 0.00 ? ? 1 'ALLOW PEP FROM O C CT1 CT2 FOR LACTAMS ADM' O C CT2 HA CHARMM 0.0000 180.00 ? ? 3 'ALLOW POL ACETAMIDE GEOMETRY AND VIBRATIONS' O C CT2 HB CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP ALANINE DIPEPTIDE AB INITIO CALC (LK)' O C CT2 NH1 CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP ALANINE DIPEPTIDE AB INITIO CALC (LK)' O C CT2 NH3 CHARMM 0.0000 0.00 ? ? 1 'ALLOW PEP PRO BACKBONE PARAMETER SET MADE COMPLETE RLD 8/8/90' O C CT3 HA CHARMM 0.0000 180.00 ? ? 3 'ALLOW POL ACETAMIDE GEOMETRY AND VIBRATIONS' O C N CP1 CHARMM 0.3000 0.00 ? ? 4 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' O C N CP1 CHARMM 2.7500 180.00 ? ? 2 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' O C N CP3 CHARMM 0.3000 0.00 ? ? 4 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' O C N CP3 CHARMM 2.7500 180.00 ? ? 2 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' O C NH1 CT1 CHARMM 2.5000 180.00 ? ? 2 'ALLOW PEP GIVES APPROPRIATE NMA CIS/TRANS BARRIER. (LK)' O C NH1 CT2 CHARMM 2.5000 180.00 ? ? 2 'ALLOW PEP GIVES APPROPRIATE NMA CIS/TRANS BARRIER. (LK)' O C NH1 CT3 CHARMM 2.5000 180.00 ? ? 2 'ALLOW PEP GIVES APPROPRIATE NMA CIS/TRANS BARRIER. (LK)' O C NH1 H CHARMM 2.5000 180.00 ? ? 2 'ALLOW PEP GIVES APPROPRIATE NMA CIS/TRANS BARRIER. (LK)' O CC CP1 CP2 CHARMM 0.4000 180.00 ? ? 1 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' O CC CP1 CP2 CHARMM 0.6000 0.00 ? ? 2 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' O CC CP1 HB CHARMM 0.4000 0.00 ? ? 1 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' O CC CP1 HB CHARMM 0.6000 0.00 ? ? 2 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' O CC CP1 N CHARMM -0.3000 0.00 ? ? 4 'ALLOW PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' O CC CT2 HA CHARMM 0.0000 180.00 ? ? 3 'ALLOW POL FOR ASN ASP GLN GLU AND CTERS' O CC NH2 H CHARMM 1.4000 180.00 ? ? 2 'ALLOW PEP POL ARO PRO ACETAMIDE ' O2L PL OSL CTL2 CHARMM 0.10 0.00 ? ? 3 'PHOSPHATE' O2L PL OSL CTL3 CHARMM 0.10 0.00 ? ? 3 'PHOSPHATE' OB CD OS CT2 CHARMM 0.9650 180.00 ? ? 1 'ALLOW PEP POL FROM LIPID METHYL ACETATE' OB CD OS CT2 CHARMM 3.8500 180.00 ? ? 2 'ALLOW PEP POL FROM LIPID METHYL ACETATE' OB CD OS CT3 CHARMM 0.9650 180.00 ? ? 1 'ALLOW PEP POL FROM LIPID METHYL ACETATE' OB CD OS CT3 CHARMM 3.8500 180.00 ? ? 2 'ALLOW PEP POL FROM LIPID METHYL ACETATE' OBL CL CTL2 HAL CHARMM 0.00 180.00 ? ? 6 'ACETIC ACID' OBL CL CTL3 HAL CHARMM 0.00 180.00 ? ? 6 'ACETIC ACID' OBL CL OSL CTL1 CHARMM 0.965 180.00 ? ? 1 'METHYL ACETATE' OBL CL OSL CTL1 CHARMM 3.85 180.00 ? ? 2 'METHYL ACETATE' OBL CL OSL CTL2 CHARMM 0.965 180.00 ? ? 1 'METHYL ACETATE' OBL CL OSL CTL2 CHARMM 3.85 180.00 ? ? 2 'METHYL ACETATE' OBL CL OSL CTL3 CHARMM 0.965 180.00 ? ? 1 'METHYL ACETATE' OBL CL OSL CTL3 CHARMM 3.85 180.00 ? ? 2 'METHYL ACETATE' OC CA CA CA CHARMM 3.1000 180.00 ? ? 2 'ALLOW ARO PHENOXIDE' OC CA CA HP CHARMM 4.2000 180.00 ? ? 2 'ALLOW ARO PHENOXIDE' OC CC CP1 CP2 CHARMM 0.1600 0.00 ? ? 3 'ALLOW PEP PRO POL 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' OC CC CP1 HB CHARMM 0.1600 0.00 ? ? 3 'ALLOW PEP PRO POL 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' OC CC CP1 N CHARMM 0.1600 0.00 ? ? 3 'ALLOW PEP PRO POL 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' OC CC CP1 NP CHARMM 0.1600 0.00 ? ? 3 'ALLOW PEP PRO POL 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' OC CC CT1 NH3 CHARMM 3.2000 180.00 ? ? 2 'ALLOW PEP PRO ZWITTERIONIC GLYCINE' OC CC CT2 NH3 CHARMM 3.2000 180.00 ? ? 2 'ALLOW PEP PRO ZWITTERIONIC GLYCINE' OES CBS CTS HAS CHARMM 0.0000 0.0 ? ? 1 '?' OES CBS CTS HAS CHARMM 0.0000 0.0 ? ? 2 '?' OES CBS CTS HAS CHARMM 0.1686 0.0 ? ? 3 '?' OES CBS CTS OES CHARMM -2.6785 0.0 ? ? 1 '?' OES CBS CTS OES CHARMM 0.2552 0.0 ? ? 3 '?' OES CBS CTS OES CHARMM 0.7851 0.0 ? ? 2 '?' OES CBS CTS OHS CHARMM -3.7993 0.0 ? ? 1 '?' OES CBS CTS OHS CHARMM 0.4204 0.0 ? ? 3 '?' OES CBS CTS OHS CHARMM 0.5688 0.0 ? ? 2 '?' OES CBS OES CTS CHARMM 0.1948 0.0 ? ? 1 '?' OES CBS OES CTS CHARMM 0.9115 0.0 ? ? 3 '?' OES CBS OES CTS CHARMM 0.9778 0.0 ? ? 2 '?' OES CBS OHS HOS CHARMM 0.4323 0.0 ? ? 3 '?' OES CBS OHS HOS CHARMM 1.2936 0.0 ? ? 1 '?' OES CBS OHS HOS CHARMM 1.3295 0.0 ? ? 2 '?' OES CTS CBS HAS CHARMM 0.0000 0.0 ? ? 1 '?' OES CTS CBS HAS CHARMM 0.0000 0.0 ? ? 2 '?' OES CTS CBS HAS CHARMM 0.1686 0.0 ? ? 3 '?' OES CTS CBS OHS CHARMM -3.7993 0.0 ? ? 1 '?' OES CTS CBS OHS CHARMM 0.4204 0.0 ? ? 3 '?' OES CTS CBS OHS CHARMM 0.5688 0.0 ? ? 2 '?' OES CTS CTS HAS CHARMM 0.0000 0.0 ? ? 1 '?' OES CTS CTS HAS CHARMM 0.0000 0.0 ? ? 2 '?' OES CTS CTS HAS CHARMM 0.1686 0.0 ? ? 3 '?' OES CTS CTS OES CHARMM -2.6785 0.0 ? ? 1 '?' OES CTS CTS OES CHARMM 0.2552 0.0 ? ? 3 '?' OES CTS CTS OES CHARMM 0.7851 0.0 ? ? 2 '?' OES CTS CTS OHS CHARMM -3.7993 0.0 ? ? 1 '?' OES CTS CTS OHS CHARMM 0.4204 0.0 ? ? 3 '?' OES CTS CTS OHS CHARMM 0.5688 0.0 ? ? 2 '?' OES CTS OES CTS CHARMM 0.1948 0.0 ? ? 1 '?' OES CTS OES CTS CHARMM 0.9115 0.0 ? ? 3 '?' OES CTS OES CTS CHARMM 0.9778 0.0 ? ? 2 '?' OES CTS OHS HOS CHARMM 0.4323 0.0 ? ? 3 '?' OES CTS OHS HOS CHARMM 1.2936 0.0 ? ? 1 '?' OES CTS OHS HOS CHARMM 1.3295 0.0 ? ? 2 '?' OH CH CH CH CHARMM 0.5000 0.0000 ? ? 2 'ONLY AS GAUCHE' OH CH CH OS CHARMM 0.5000 0.0000 ? ? 2 '?' OH CH CH OSS CHARMM 0.5000 0.0000 ? ? 2 '?' OH CH CH OST CHARMM 0.5000 0.0000 ? ? 2 '?' OH CH CH OST CHARMM 1.4000 0.0000 ? ? 3 '?' OH1 CA CA CA CHARMM 3.1000 180.00 ? ? 2 'ALLOW ARO PHENOL' OH1 CA CA HP CHARMM 4.2000 180.00 ? ? 2 'ALLOW ARO PHENOL' OHL PL OSL CTL2 CHARMM 0.50 0.00 ? ? 3 'PHOSPHATE' OHL PL OSL CTL2 CHARMM 0.95 0.00 ? ? 2 'PHOSPHATE' OHL PL OSL CTL3 CHARMM 0.50 0.00 ? ? 3 'PHOSPHATE' OHL PL OSL CTL3 CHARMM 0.95 0.00 ? ? 2 'PHOSPHATE' OHS CBS CTS HAS CHARMM 0.0000 0.0 ? ? 1 '?' OHS CBS CTS HAS CHARMM 0.0000 0.0 ? ? 2 '?' OHS CBS CTS HAS CHARMM 0.1472 0.0 ? ? 3 '?' OHS CBS CTS OHS CHARMM -4.9362 0.0 ? ? 1 '?' OHS CBS CTS OHS CHARMM 0.2907 0.0 ? ? 2 '?' OHS CBS CTS OHS CHARMM 0.4638 0.0 ? ? 3 '?' OHS CBS OES CTS CHARMM 0.7294 0.0 ? ? 3 '?' OHS CBS OES CTS CHARMM 1.0102 0.0 ? ? 2 '?' OHS CBS OES CTS CHARMM 1.9193 0.0 ? ? 1 '?' OHS CTS CBS HAS CHARMM 0.0000 0.0 ? ? 1 '?' OHS CTS CBS HAS CHARMM 0.0000 0.0 ? ? 2 '?' OHS CTS CBS HAS CHARMM 0.1472 0.0 ? ? 3 '?' OHS CTS CTS HAS CHARMM 0.0000 0.0 ? ? 1 '?' OHS CTS CTS HAS CHARMM 0.0000 0.0 ? ? 2 '?' OHS CTS CTS HAS CHARMM 0.1472 0.0 ? ? 3 '?' OHS CTS CTS OHS CHARMM -4.9362 0.0 ? ? 1 '?' OHS CTS CTS OHS CHARMM 0.2907 0.0 ? ? 2 '?' OHS CTS CTS OHS CHARMM 0.4638 0.0 ? ? 3 '?' OHS CTS OES CTS CHARMM 0.7294 0.0 ? ? 3 '?' OHS CTS OES CTS CHARMM 1.0102 0.0 ? ? 2 '?' OHS CTS OES CTS CHARMM 1.9193 0.0 ? ? 1 '?' ON1 CN1 NN2 HN2 CHARMM 3.0 180.0 ? ? 2 'PAR_A1 JWK 9/30/91' ON1 CN1 NN2G HN2 CHARMM 3.0 180.0 ? ? 2 'PAR_36 7/24/91' ON1 CN1 NN2U HN2 CHARMM 2.5 180.0 ? ? 2 'PAR_A2 JWK 9/30/91' ON1C CN1 NN2 HN2 CHARMM 3.0 180.0 ? ? 2 'PAR_A1 10/2/91' ON2 P ON2 CN6 CHARMM 0.50 0.0 ? ? 3 'DMP ADM (X P ON2 CN6 ON2)' ON2 P ON2 CN6 CHARMM 0.95 0.0 ? ? 2 'DMP ADM' ON2 P ON2 CN8 CHARMM 0.50 0.0 ? ? 3 'DMP ADM' ON2 P ON2 CN8 CHARMM 0.95 0.0 ? ? 2 'DMP ADM (X P ON2 CN6 ON2)' ON2 P ON2 CN9 CHARMM 0.50 0.0 ? ? 3 'DMP ADM' ON2 P ON2 CN9 CHARMM 0.95 0.0 ? ? 2 'DMP ADM (X P ON2 CN6 ON2)' ON3 P ON2 CN6 CHARMM 0.10 0.0 ? ? 3 'DMP ADM' ON3 P ON2 CN8 CHARMM 0.10 0.0 ? ? 3 'DMP ADM (X P ON2 CN6 ON2)' ON3 P ON2 CN9 CHARMM 0.10 0.0 ? ? 3 'DMP ADM (X P ON2 CN6 ON2)' ON4 P ON2 CN6 CHARMM 0.50 0.0 ? ? 3 'MP_1 ADM' ON4 P ON2 CN6 CHARMM 0.95 0.0 ? ? 2 'MP_1 ADM' ON4 P ON2 CN8 CHARMM 0.50 0.0 ? ? 3 'MP_1 ADM' ON4 P ON2 CN8 CHARMM 0.95 0.0 ? ? 2 'MP_1 ADM' ON4 P ON2 CN9 CHARMM 0.50 0.0 ? ? 3 'MP_1 ADM' ON4 P ON2 CN9 CHARMM 0.95 0.0 ? ? 2 'MP_1 ADM' ON5 CN6 CN6 ON2 CHARMM 0.50 0.0 ? ? 3 '?' ON5 CN6 CN6 ON5 CHARMM 0.50 0.0 ? ? 3 '?' OS C2 C2 C2 CHARMM 1.4 0.0 ? ? 3 'FOR THF' OS CH C2 CH CHARMM 1.0000 0.0000 ? ? 2 'INCR FROM WO' OS CH CH C2 CHARMM 1.4000 0.0000 ? ? 3 'NOTE THREEFOLD FIRST' OS CH CH CH CHARMM 0.5000 0.0000 ? ? 2 '?' OS CH CH OS CHARMM 0.5000 0.0000 ? ? 2 'NOTE: TWOFOLD FIRST' OS CH CS CF CHARMM 1.5 0.0 ? ? 3 '?' OS P OS C2 CHARMM 0.7500 0.0000 ? ? 2 '?' OS P OS C2 CHARMM 0.7500 0.0000 ? ? 3 '?' OS P OS C3 CHARMM 0.7500 0.0000 ? ? 2 'ADDED BY INFERENCE' OS P OS C3 CHARMM 0.7500 0.0000 ? ? 3 'ADDED BY INFERENCE' OS P OS CH CHARMM 0.7500 0.0000 ? ? 2 '?' OS P OS CH CHARMM 0.7500 0.0000 ? ? 3 '?' OSL CL CTL2 HAL CHARMM 0.00 180.00 ? ? 6 'ACETIC ACID' OSL CL CTL3 HAL CHARMM 0.00 180.00 ? ? 6 'ACETIC ACID' OSL PL OSL CTL2 CHARMM 0.50 0.00 ? ? 3 'PHOSPHATE' OSL PL OSL CTL2 CHARMM 0.95 0.00 ? ? 2 'PHOSPHATE' OSL PL OSL CTL3 CHARMM 0.50 0.00 ? ? 3 'PHOSPHATE' OSL PL OSL CTL3 CHARMM 0.95 0.00 ? ? 2 'PHOSPHATE' OSS C2 C2 C2 CHARMM 0.5 0.0 ? ? 2 'FOR THF' OSS C2 C2 C2 CHARMM 1.4 0.0 ? ? 3 'FOR THF' OSS CH C2 CH CHARMM 1.0000 0.0000 ? ? 2 'INCR FROM WO' OSS CH C2 CH CHARMM 1.4000 0.0000 ? ? 3 '?' OSS CH CH C2 CHARMM 0.5000 0.0000 ? ? 2 '?' OSS CH CH C2 CHARMM 1.4000 0.0000 ? ? 3 'NOTE THREEFOLD FIRST' OSS CH CH CH CHARMM 0.5000 0.0000 ? ? 2 '?' OSS CH CH CH CHARMM 1.4000 0.0000 ? ? 3 '?' OSS CH CH OS CHARMM 0.5000 0.0000 ? ? 2 'NOTE: TWOFOLD FIRST' OSS CH CS CF CHARMM 1.5 0.0 ? ? 3 '?' OST C2 C2 C2 CHARMM 0.5 0.0 ? ? 2 'FOR THF' OST C2 C2 C2 CHARMM 1.4 0.0 ? ? 3 'FOR THF' OST CH C2 CH CHARMM 1.0000 0.0000 ? ? 2 'INCR FROM WO' OST CH C2 CH CHARMM 1.4000 0.0000 ? ? 3 '?' OST CH CH C2 CHARMM 0.5000 0.0000 ? ? 2 '?' OST CH CH C2 CHARMM 1.4000 0.0000 ? ? 3 'NOTE THREEFOLD FIRST' OST CH CH CH CHARMM 0.5000 0.0000 ? ? 2 '?' OST CH CH CH CHARMM 1.4000 0.0000 ? ? 3 '?' OST CH CH OS CHARMM 0.5000 0.0000 ? ? 2 'NOTE: TWOFOLD FIRST' OST CH CH OS CHARMM 1.4000 0.0000 ? ? 3 '?' OST CH CS CF CHARMM 1.5 0.0 ? ? 3 '?' P ON2 P ON2 CHARMM 0.03 0.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' P ON2 P ON2 CHARMM 0.03 0.0 ? ? 3 'NAD/PPI JJP1/ADM 7/95' P ON2 P ON3 CHARMM 0.03 0.0 ? ? 3 'NAD/PPI JJP1/ADM 7/95' P ON2 P ON3 CHARMM 0.10 0.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' P ON2 P2 ON2 CHARMM 0.03 0.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' P ON2 P2 ON2 CHARMM 0.03 0.0 ? ? 3 'NAD/PPI JJP1/ADM 7/95' P ON2 P2 ON3 CHARMM 0.03 0.0 ? ? 3 'NAD/PPI JJP1/ADM 7/95' P ON2 P2 ON3 CHARMM 0.10 0.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' P2 ON2 P ON2 CHARMM 0.03 0.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' P2 ON2 P ON2 CHARMM 0.03 0.0 ? ? 3 'NAD/PPI JJP1/ADM 7/95' P2 ON2 P ON3 CHARMM 0.03 0.0 ? ? 3 'NAD/PPI JJP1/ADM 7/95' P2 ON2 P ON3 CHARMM 0.10 0.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' P2 ON2 P2 ON2 CHARMM 0.03 0.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' P2 ON2 P2 ON2 CHARMM 0.03 0.0 ? ? 3 'NAD/PPI JJP1/ADM 7/95' P2 ON2 P2 ON3 CHARMM 0.03 0.0 ? ? 3 'NAD/PPI JJP1/ADM 7/95' P2 ON2 P2 ON3 CHARMM 0.10 0.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' S CT2 CT2 HA CHARMM 0.0100 0.00 ? ? 3 'ALLOW ALI SUL ION' SM CT2 CT2 HA CHARMM 0.0100 0.00 ? ? 3 'ALLOW ALI SUL ION' SM SM CT2 CT1 CHARMM 0.3100 0.00 ? ? 3 'ALLOW SUL ALI S-S FOR CYS-CYS DUMMY PARAMETER FOR NOW' SM SM CT2 CT2 CHARMM 0.3100 0.00 ? ? 3 'ALLOW SUL ALI S-S FOR CYS-CYS DUMMY PARAMETER FOR NOW' SM SM CT2 HA CHARMM 0.1580 0.00 ? ? 3 'ALLOW ALI SUL ION EXPT. DIMETHYLDISULFIDE 3/26/92 (FL)' SM SM CT3 HA CHARMM 0.1580 0.00 ? ? 3 'ALLOW ALI SUL ION EXPT. DIMETHYLDISULFIDE 3/26/92 (FL)' SS CS CT3 HA CHARMM 0.1500 0.00 ? ? 3 'ALLOW SUL ETHYLTHIOLATE 6-31+G* GEOM/FREQ 6/1/92' ? C C ? CHARMM 4.0000 180.00 ? ? 2 'ALLOW HEM HEME (6-LIGANDED): SUBSTITUENTS (KK 05/13/91)' ? C NC2 ? CHARMM 2.2500 180.00 ? ? 2 'ALLOW PEP POL ARO 9.0->2.25 GUANIDINIUM (KK)' ? C OS ? CHARMM 1.8 180.0 ? ? 2 'INFERRED FROM C-OH1 IN PARAM8' ? C OSS ? CHARMM 1.8 180.0 ? ? 2 'INFERRED FROM C-OH1 IN PARAM8' ? C OST ? CHARMM 1.8 180.0 ? ? 2 'INFERRED FROM C-OH1 IN PARAM8' ? C2 C2 ? CHARMM 1.6000 0.0000 ? ? 3 '?' ? C2 CH ? CHARMM 1.4000 0.0000 ? ? 3 '?' ? C2 NH3 ? CHARMM 0.6 0.0 ? ? 3 'SPERMINE E/BOND 3 BONDS' ? C2 OH ? CHARMM 0.5000 0.0000 ? ? 3 '?' ? C2 OS ? CHARMM 0.5000 0.0000 ? ? 3 '?' ? C2 OSS ? CHARMM 0.5000 0.0000 ? ? 3 '?' ? C2 OST ? CHARMM 0.5000 0.0000 ? ? 3 '?' ? CA C2 ? CHARMM 1.5 0.0 ? ? 3 '?' ? CA N2 ? CHARMM 6.0000 180.0000 ? ? 2 '?' ? CD OH1 ? CHARMM 2.0500 180.00 ? ? 2 'ALLOW PEP POL ARO ALC ACETIC ACID C-OH ROTATION BARRIER' ? CD OS ? CHARMM 2.0500 180.00 ? ? 2 'ALLOW PEP POL FROM LIPID METHYL ACETATE' ? CE1 CE1 ? CHARMM 5.2000 180.00 ? ? 2 'FOR BUTENE' ? CE2 CE2 ? CHARMM 4.9000 180.00 ? ? 2 'FOR ETHENE' ? CEL1 CEL1 ? CHARMM 0.1300 180.00 ? ? 1 '2-BUTENE ' ? CEL1 CEL1 ? CHARMM 24.0000 180.00 ? ? 2 '2-BUTENE ' ? CEL2 CEL2 ? CHARMM 4.9000 180.00 ? ? 2 'ETHENE' ? CH CH ? CHARMM 1.4000 0.0000 ? ? 3 '?' ? CH NS ? CHARMM 0.3000 0.0000 ? ? 2 '?' ? CH OH ? CHARMM 0.5000 0.0000 ? ? 3 '?' ? CH OS ? CHARMM 0.9000 0.0000 ? ? 3 'WO' ? CH OSS ? CHARMM 0.9000 0.0000 ? ? 3 'WO' ? CH OST ? CHARMM 0.9000 0.0000 ? ? 3 'WO' ? CL OHL ? CHARMM 2.05 180.00 ? ? 2 'ACETIC ACID' ? CL OSL ? CHARMM 2.05 180.00 ? ? 2 'METHYL ACETATE' ? CN1 CN3 ? CHARMM 1.0 180.0 ? ? 2 'PAR_36' ? CN1 CN5 ? CHARMM 1.0 180.0 ? ? 2 'PAR_49' ? CN1 NN2 ? CHARMM 0.9 180.0 ? ? 2 'PAR_36' ? CN1 NN2G ? CHARMM 0.9 180.0 ? ? 2 'PAR_36' ? CN1 NN2U ? CHARMM 0.9 180.0 ? ? 2 'PAR_36' ? CN1 NN3 ? CHARMM 1.0 180.0 ? ? 2 'PAR_39' ? CN2 CN3 ? CHARMM 0.8 180.0 ? ? 2 'PAR_39' ? CN2 CN5 ? CHARMM 1.0 180.0 ? ? 2 'PAR_41' ? CN2 NN2G ? CHARMM 1.0 180.0 ? ? 2 'PAR_49' ? CN2 NN3 ? CHARMM 1.0 180.0 ? ? 2 'PAR_41' ? CN2 NN3A ? CHARMM 1.0 180.0 ? ? 2 'PAR_41 PAR_A7 9/30/91' ? CN3 CN3 ? CHARMM 1.0 180.0 ? ? 2 'PAR_36' ? CN3 CN3A ? CHARMM 1.0 180.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' ? CN3 CN3B ? CHARMM 1.0 180.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' ? CN3 CN3C ? CHARMM 0.1 180.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' ? CN3 CN8 ? CHARMM 1.0 180.0 ? ? 3 'NAD/PPI JJP1/ADM 7/95' ? CN3 NN2 ? CHARMM 1.0 180.0 ? ? 2 'PAR_36' ? CN4 NN2 ? CHARMM 1.5 180.0 ? ? 2 'PAR_44' ? CN4 NN3A ? CHARMM 3.5 180.0 ? ? 2 'PAR_47 PAR_A7 9/30/91' ? CN4 NN3I ? CHARMM 3.5 180.0 ? ? 2 '?' ? CN4 NN4 ? CHARMM 1.0 180.0 ? ? 2 'PAR_41' ? CN5 CN5 ? CHARMM 0.0 180.0 ? ? 2 'PAR_20' ? CN5 NN2 ? CHARMM 1.5 180.0 ? ? 2 'PAR_44' ? CN5 NN3A ? CHARMM 1.0 180.0 ? ? 2 'PAR_41 PAR_A7 9/30/91' ? CN5 NN3I ? CHARMM 1.0 180.0 ? ? 2 '?' ? CN5 NN4 ? CHARMM 1.0 180.0 ? ? 2 'PAR_41' ? CN6 CN6 ? CHARMM 0.15 0.0 ? ? 3 'ALKANES (0.2 TO 0.15)' ? CN6 CN6B ? CHARMM 0.15 0.0 ? ? 3 'ALKANES (0.2 TO 0.15)' ? CN6 CN6C ? CHARMM 0.15 0.0 ? ? 3 'ALKANES (0.2 TO 0.15)' ? CN6 CN8 ? CHARMM 0.200 0.0 ? ? 3 'ALKANES' ? CN6 CN9 ? CHARMM 0.200 0.0 ? ? 3 'ALKANES' ? CN6 ON2 ? CHARMM -0.10 0.0 ? ? 3 'FROM (P ON2 CN7 HN7)' ? CN6 ON5 ? CHARMM 0.140 0.0 ? ? 3 'MEOH' ? CN6 ON6 ? CHARMM 0.10 0.0 ? ? 3 '?' ? CN6B CN6C ? CHARMM 0.15 0.0 ? ? 3 'ALKANES (0.2 TO 0.15)' ? CN6B NN1 ? CHARMM 0.0 0.0 ? ? 3 '?' ? CN6B NN2 ? CHARMM 0.0 0.0 ? ? 3 '?' ? CN6B NN5 ? CHARMM 0.110 0.0 ? ? 3 '?' ? CN6B ON6 ? CHARMM 0.10 0.0 ? ? 3 '?' ? CN7 CN7 ? CHARMM 0.200 0.0 ? ? 3 'ALKANES' ? CN7 CN8 ? CHARMM 0.200 0.0 ? ? 3 'ALKANES' ? CN7 CN9 ? CHARMM 0.200 0.0 ? ? 3 'ALKANES' ? CN8 CN8 ? CHARMM 0.195 0.0 ? ? 3 'ALKANES' ? CN8 CN9 ? CHARMM 0.160 0.0 ? ? 3 'ALKANES' ? CN8 NN2 ? CHARMM 0.0 0.0 ? ? 3 '?' ? CN8 ON2 ? CHARMM -0.10 0.0 ? ? 3 'DMP ADM (P ON2 CN7 HN7)' ? CN8 ON5 ? CHARMM 0.140 0.0 ? ? 3 'MEOH' ? CN9 NN2 ? CHARMM 0.0 0.0 ? ? 3 '?' ? CN9 ON2 ? CHARMM -0.10 0.0 ? ? 3 'DMP ADM (P ON2 CN7 HN7)' ? CP1 C ? CHARMM 0.0000 180.00 ? ? 6 'ALLOW POL PEP PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' ? CP1 CC ? CHARMM 0.0000 180.00 ? ? 6 'ALLOW POL PEP CHANGED TO 0.0 RLD 5/19/92' ? CP1 CD ? CHARMM 0.0000 180.00 ? ? 6 'ALLOW POL PEP ALANINE DIPEPTIDE; NMA; ACETATE; ETC. BACKBONE PARAM' ? CP1 CD ? CHARMM 0.0000 180.00 ? ? 6 'ALLOW POL PEP ALANINE DIPEPTIDE; NMA; ACETATE; ETC. BACKBONE PARM' ? CP1 CP2 ? CHARMM 0.1400 0.00 ? ? 3 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' ? CP2 CP2 ? CHARMM 0.1600 0.00 ? ? 3 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' ? CP3 CP2 ? CHARMM 0.1400 0.00 ? ? 3 'ALLOW PRO 6-31G* ACPRONH2 PRONH2 6-31G*//3-21G ACPRONHCH3' ? CPA CPB ? CHARMM 0.0000 0.00 ? ? 2 'ALLOW HEM HEME (6-LIGANDED): DUMMY FOR AUTO DIHE (KK 05/13/91)' ? CPA CPM ? CHARMM 0.0000 0.00 ? ? 2 'ALLOW HEM HEME (6-LIGANDED): DUMMY FOR AUTO DIHE (KK 05/13/91)' ? CPB C ? CHARMM 3.0000 180.00 ? ? 2 'ALLOW HEM HEME (6-LIGANDED): SUBSTITUENTS (KK 05/13/91)' ? CPB CPB ? CHARMM 0.0000 0.00 ? ? 2 'ALLOW HEM HEME (6-LIGANDED): DUMMY FOR AUTO DIHE (KK 05/13/91)' ? CPB CT2 ? CHARMM 0.0000 0.00 ? ? 6 'ALLOW HEM HEME (6-LIGANDED): SUBSTITUENTS (KK 05/13/91)' ? CPB CT3 ? CHARMM 0.0000 0.00 ? ? 6 'ALLOW HEM HEME (6-LIGANDED): SUBSTITUENTS (KK 05/13/91)' ? CPT CPT ? CHARMM 0.0000 180.00 ? ? 2 'ALLOW ARO INDOLE 05/14/91' ? CT1 CC ? CHARMM 0.0500 180.00 ? ? 6 'ALLOW POL PEP FOR SIDE CHAINS OF ASP ASN GLU GLN (N=6) FROM KK(LK)' ? CT1 CD ? CHARMM 0.0000 180.00 ? ? 6 'ALLOW POL PEP FROM LIPID METHYL ACETATE' ? CT1 CT1 ? CHARMM 0.2000 0.00 ? ? 3 'ALLOW ALI ALKANE 3/2/92' ? CT1 CT2 ? CHARMM 0.2000 0.00 ? ? 3 'ALLOW ALI ALKANE 3/2/92' ? CT1 CT3 ? CHARMM 0.2000 0.00 ? ? 3 'ALLOW ALI ALKANE 3/2/92' ? CT1 NH3 ? CHARMM 0.1000 0.00 ? ? 3 'ALLOW ALI POL 0.715->0.10 METHYLAMMONIUM (KK)' ? CT1 OH1 ? CHARMM 0.1400 0.00 ? ? 3 'ALLOW ALI ALC ARO METHANOL VIB FIT' ? CT1 OS ? CHARMM -0.1000 0.00 ? ? 3 'ALLOW PEP POL FROM LIPID METHYL ACETATE' ? CT2 CA ? CHARMM 0.0000 0.00 ? ? 6 'ALLOW ALI ARO TOLUENE 3/7/92' ? CT2 CC ? CHARMM 0.0500 180.00 ? ? 6 'ALLOW POL PEP FOR SIDE CHAINS OF ASP ASN GLU GLN (N=6) FROM KK(LK)' ? CT2 CD ? CHARMM 0.0000 180.00 ? ? 6 'ALLOW POL PEP FROM LIPID METHYL ACETATE' ? CT2 CT2 ? CHARMM 0.1950 0.00 ? ? 3 'ALLOW ALI ALKANE 3/2/92' ? CT2 CT3 ? CHARMM 0.1600 0.00 ? ? 3 'ALLOW ALI ROTATION BARRIER IN ETHANE (SF)' ? CT2 NC2 ? CHARMM 0.0000 180.00 ? ? 6 'ALLOW ALI POL METHYLGUANIDINIUM 3/26/92' ? CT2 NH3 ? CHARMM 0.1000 0.00 ? ? 3 'ALLOW ALI POL 0.715->0.10 METHYLAMMONIUM (KK)' ? CT2 OH1 ? CHARMM 0.1400 0.00 ? ? 3 'ALLOW ALI ALC ARO METHANOL VIB FIT' ? CT2 OS ? CHARMM -0.1000 0.00 ? ? 3 'ALLOW PEP POL FROM LIPID METHYL ACETATE' ? CT3 CA ? CHARMM 0.0000 0.00 ? ? 6 'ALLOW ALI ARO TOLUENE 3/7/92' ? CT3 CC ? CHARMM 0.0500 180.00 ? ? 6 'ALLOW POL PEP FOR SIDE CHAINS OF ASP ASN GLU GLN (N=6) FROM KK(LK)' ? CT3 CD ? CHARMM 0.0000 180.00 ? ? 6 'ALLOW POL PEP FROM LIPID METHYL ACETATE' ? CT3 CT3 ? CHARMM 0.1550 0.00 ? ? 3 'ALLOW ALI ALKANE 3/2/92' ? CT3 NC2 ? CHARMM 0.0000 180.00 ? ? 6 'ALLOW ALI POL METHYLGUANIDINIUM 3/26/92' ? CT3 NH2 ? CHARMM 0.1100 0.00 ? ? 3 'ALLOW POL METHYLAMINE GEOM/FREQ 6/2/92' ? CT3 NH3 ? CHARMM 0.0900 0.00 ? ? 3 'ALLOW ALI POL FINE-TUNED TO AB INITIO; METHYLAMMONIUM KK 03/10/92' ? CT3 OH1 ? CHARMM 0.1400 0.00 ? ? 3 'ALLOW ALI ALC ARO METHANOL VIB FIT' ? CT3 OS ? CHARMM -0.1000 0.00 ? ? 3 'ALLOW PEP POL FROM LIPID METHYL ACETATE' ? CTL1 CTL1 ? CHARMM 0.200 0.00 ? ? 3 'ALKANE' ? CTL1 CTL2 ? CHARMM 0.200 0.00 ? ? 3 'ALKANE' ? CTL1 CTL3 ? CHARMM 0.200 0.00 ? ? 3 'ALKANE' ? CTL1 OHL ? CHARMM 0.14 0.00 ? ? 3 'GLYCEROL' ? CTL1 OSL ? CHARMM -0.10 0.00 ? ? 3 'PHOSPHATE' ? CTL2 CL ? CHARMM 0.05 180.00 ? ? 6 'METHYL ACETATE' ? CTL2 CTL2 ? CHARMM 0.195 0.00 ? ? 3 'ALKANE' ? CTL2 CTL3 ? CHARMM 0.160 0.00 ? ? 3 'ALKANE' ? CTL2 NH3L ? CHARMM 0.10 0.00 ? ? 3 'ETHANOLAMINE' ? CTL2 NTL ? CHARMM 0.26 0.00 ? ? 3 'TETRAMETHYLAMMONIUM' ? CTL2 OHL ? CHARMM 0.14 0.00 ? ? 3 'GLYCEROL' ? CTL2 OSL ? CHARMM -0.10 0.00 ? ? 3 'PHOSPHATE' ? CTL3 CL ? CHARMM 0.05 180.00 ? ? 6 'METHYL ACETATE' ? CTL3 CTL3 ? CHARMM 0.155 0.00 ? ? 3 'ALKANE' ? CTL3 NTL ? CHARMM 0.23 0.00 ? ? 3 'TETRAMETHYLAMMONIUM' ? CTL3 OHL ? CHARMM 0.14 0.00 ? ? 3 'GLYCEROL' ? CTL3 OSL ? CHARMM -0.10 0.00 ? ? 3 'PHOSPHATE' ? FE CM ? CHARMM 0.0500 0.00 ? ? 4 'ALLOW HEM HEME (6-LIGANDED): LIGANDS (KK 05/13/91)' ? FE NPH ? CHARMM 0.0000 0.00 ? ? 2 'ALLOW HEM HEME (6-LIGANDED): FOR IC PARA ONLY (KK 05/13/91)' ? FE OM ? CHARMM 0.0000 0.00 ? ? 4 'ALLOW HEM HEME (6-LIGANDED): LIGANDS (KK 05/13/91)' ? NA C ? CHARMM 6.0 180.0 ? ? 2 '?' ? NN1 CN1A ? CHARMM 2.5 180.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' ? NN2 CN3B ? CHARMM 1.0 180.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' ? NN2 CN3C ? CHARMM 0.1 180.0 ? ? 2 'NAD/PPI JJP1/ADM 7/95' ? NPH CPA ? CHARMM 0.0000 0.00 ? ? 2 'ALLOW HEM HEME (6-LIGANDED): DUMMY FOR AUTO DIHE (KK 05/13/91)' ? OH P ? CHARMM 0.7500 0.0000 ? ? 3 '?' ? OHL PL ? CHARMM 0.30 0.00 ? ? 3 'PHOSPHATE' ? ON4 P ? CHARMM 0.30 0.0 ? ? 3 'MP_1 ADM' ? OS P ? CHARMM 0.7500 0.0000 ? ? 3 '?' loop_ _ref_lib_improper.atom_type_1 _ref_lib_improper.atom_type_2 _ref_lib_improper.atom_type_3 _ref_lib_improper.atom_type_4 _ref_lib_improper.reference_id _ref_lib_improper.energy _ref_lib_improper.type _ref_lib_improper.value _ref_lib_improper.details C1D C2C C6C N1C CNS 2400.000 0 0.000 ? C1D C2T C6T N1T CNS 2400.000 0 0.000 ? C1D C2U C6U N1U CNS 2400.000 0 0.000 ? C1D C4A C8A N9A CNS 2400.000 0 0.000 ? C1D C4G C8G N9G CNS 2400.000 0 0.000 ? C1D C4P C8P N9P CNS 2400.000 0 0.000 ? C1R C2C C6C N1C CNS 2400.000 0 0.000 ? C1R C2T C6T N1T CNS 2400.000 0 0.000 ? C1R C2U C6U N1U CNS 2400.000 0 0.000 ? C1R C4A C8A N9A CNS 2400.000 0 0.000 ? C1R C4G C8G N9G CNS 2400.000 0 0.000 ? C1R C4P C8P N9P CNS 2400.000 0 0.000 ? C2A ? ? C5A CNS 250.000 0 0.000 ? C2A ? ? N9A CNS 250.000 0 0.000 ? C2C NC C4C C5C CNS 250.000 0 0.000 ? C2C ? ? ON CNS 2400.000 0 0.000 ? C2G ? ? C5G CNS 250.000 0 0.000 ? C2G ? ? N2G CNS 2400.000 0 0.000 ? C2G ? ? N9G CNS 250.000 0 0.000 ? C2P ? ? C5P CNS 250.000 0 0.000 ? C2P ? ? N9P CNS 250.000 0 0.000 ? C2T N3T C4T C5T CNS 250.000 0 0.000 ? C2T ? ? ON CNS 2400.000 0 0.000 ? C2U N3U C4U C5U CNS 250.000 0 0.000 ? C2U ? ? ON CNS 2400.000 0 0.000 ? C4A C5A N7A C8A CNS 250.000 0 0.000 ? C4A ? ? NC CNS 250.000 0 0.000 ? C4C ? ? N1C CNS 250.000 0 0.000 ? C4C ? ? N2 CNS 2400.000 0 0.000 ? C4C ? ? ON CNS 2400.000 0 0.000 ? C4D O5R C1D N1C CNS 94.500 0 35.260 ? C4D O5R C1D N1T CNS 94.500 0 35.260 ? C4D O5R C1D N1U CNS 94.500 0 35.260 ? C4D O5R C1D N9A CNS 94.500 0 35.260 ? C4D O5R C1D N9G CNS 94.500 0 35.260 ? C4D O5R C1D N9P CNS 94.500 0 35.260 ? C4G C5G N7G C8G CNS 250.000 0 0.000 ? C4G ? ? NNA CNS 250.000 0 0.000 ? C4P C5P N7P C8P CNS 250.000 0 0.000 ? C4P ? ? NC CNS 250.000 0 0.000 ? C4R O5R C1R N1C CNS 94.500 0 35.260 ? C4R O5R C1R N1T CNS 94.500 0 35.260 ? C4R O5R C1R N1U CNS 94.500 0 35.260 ? C4R O5R C1R N9A CNS 94.500 0 35.260 ? C4R O5R C1R N9G CNS 94.500 0 35.260 ? C4R O5R C1R N9P CNS 94.500 0 35.260 ? C4T ? ? N1T CNS 250.000 0 0.000 ? C4T ? ? N2 CNS 2400.000 0 0.000 ? C4T ? ? ON CNS 2400.000 0 0.000 ? C4U ? ? N1U CNS 250.000 0 0.000 ? C4U ? ? N2 CNS 2400.000 0 0.000 ? C4U ? ? ON CNS 2400.000 0 0.000 ? C5A C4A N9A C8A CNS 250.000 0 0.000 ? C5A C6A N6A H2 CNS 2000.000 0 0.000 ? C5A ? ? N9A CNS 250.000 0 0.000 ? C5C C4C N4C H2 CNS 2000.000 0 0.000 ? C5C C6C N1C C2C CNS 250.000 0 0.000 ? C5D O4D C3D C4D CNS 94.500 0 35.260 ? C5D ? ? C1D CNS 94.500 0 35.260 ? C5D ? ? C2D CNS 94.500 0 35.260 ? C5G C4G N9G C8G CNS 250.000 0 0.000 ? C5G ? ? N9G CNS 250.000 0 0.000 ? C5P C4P N9P C8P CNS 250.000 0 0.000 ? C5P ? ? N9P CNS 250.000 0 0.000 ? C5R O4R C3R C4R CNS 94.500 0 35.260 ? C5R ? ? C1R CNS 94.500 0 35.260 ? C5R ? ? C2R CNS 94.500 0 35.260 ? C5T C6T N1T C2T CNS 250.000 0 0.000 ? C5U C6U N1U C2U CNS 250.000 0 0.000 ? C6A C5A C4A N3A CNS 250.000 0 0.000 ? C6A C5A C4A N9A CNS 250.000 2 180.000 ? C6A ? ? N6A CNS 2400.000 0 0.000 ? C6C ? ? NC CNS 250.000 0 0.000 ? C6G C5G C4G N3G CNS 250.000 0 0.000 ? C6G C5G C4G N9G CNS 250.000 2 180.000 ? C6G ? ? O6G CNS 2400.000 0 0.000 ? C6P C5P C4P N3P CNS 250.000 0 0.000 ? C6P C5P C4P N9P CNS 250.000 2 180.000 ? C6T ? ? N3T CNS 250.000 0 0.000 ? C6U ? ? N3U CNS 250.000 0 0.000 ? C8A C4A C5A N9A CNS 250.000 2 180.000 ? C8A C4A C5A NC CNS 250.000 2 180.000 ? C8A C5A C4A C2A CNS 250.000 2 180.000 ? C8G C4G C5G NNA CNS 250.000 2 180.000 ? C8G C5G C4G C2G CNS 250.000 2 180.000 ? C8P C4P C5P N9P CNS 250.000 2 180.000 ? C8P C4P C5P NC CNS 250.000 2 180.000 ? C8P C5P C4P C2P CNS 250.000 2 180.000 ? CC3E C4T C6T C5T CNS 250.000 0 0.000 ? H C2D O4D N1C CNS 1000.000 0 -65.280 ? H C2D O4D N1T CNS 1000.000 0 -65.280 ? H C2D O4D N9A CNS 1000.000 0 -65.280 ? H C2D O4D N9G CNS 1000.000 0 -65.280 ? H C2D O4D N9P CNS 1000.000 0 -65.280 ? H C2R O4R N1C CNS 1000.000 0 -65.000 ? H C2R O4R N1T CNS 1000.000 0 -65.000 ? H C2R O4R N1U CNS 1000.000 0 -65.000 ? H C2R O4R N9A CNS 1000.000 0 -65.000 ? H C2R O4R N9G CNS 1000.000 0 -65.000 ? H C2R O4R N9P CNS 1000.000 0 -65.000 ? H C3D H C1D CNS 1000.000 0 -73.500 ? H C3R C1R O2R CNS 1000.000 0 65.000 ? H C4C C6C C5C CNS 1000.000 0 0.000 ? H C4D C2D O3R CNS 1000.000 0 62.660 ? H C4D C2D OH CNS 1000.000 0 62.660 ? H C4R C2R O3R CNS 1000.000 0 60.300 ? H C4R C2R OH CNS 1000.000 0 60.300 ? H C4U C6U C5U CNS 1000.000 0 0.000 ? H C5D C3D O4D CNS 1000.000 0 70.220 ? H C5R C3R O4R CNS 1000.000 0 70.300 ? H N1C C5C C6C CNS 1000.000 0 0.000 ? H N1T C5T C6T CNS 1000.000 0 0.000 ? H N1U C5U C6U CNS 1000.000 0 0.000 ? H N7A N9A C8A CNS 1000.000 0 0.000 ? H N7G N9G C8G CNS 1000.000 0 0.000 ? H N7P N9P C8P CNS 1000.000 0 0.000 ? H NC C5P C6P CNS 1000.000 0 0.000 ? H NC N3A C2A CNS 1000.000 0 0.000 ? H NC N3P C2P CNS 1000.000 0 0.000 ? H O5R H C4D CNS 1000.000 0 71.430 ? H O5R H C4R CNS 1000.000 0 72.000 ? H OH H C4D CNS 1000.000 0 71.430 ? H OH H C4R CNS 1000.000 0 72.000 ? H2 C2A H2 N2A CNS 250.000 0 0.000 ? H2 C4C H2 N4C CNS 250.000 0 0.000 ? H2 C4T H2 ON CNS 250.000 0 0.000 ? H2 C4U H2 ON CNS 250.000 0 0.000 ? H2 H2 C2G N2G CNS 250.000 0 0.000 ? H2 ? ? N6A CNS 250.000 0 0.000 ? HN C2G C6G NNA CNS 2000.000 0 0.000 ? HN C2T C4T N3T CNS 250.000 0 0.000 ? HN C2U C4U N3U CNS 250.000 0 0.000 ? N1C C2D O4D C1D CNS 94.500 0 35.260 ? N1C C2R O4R C1R CNS 94.500 0 35.260 ? N1T C2D O4D C1D CNS 94.500 0 35.260 ? N1T C2R O4R C1R CNS 94.500 0 35.260 ? N1U C2D O4D C1D CNS 94.500 0 35.260 ? N1U C2R O4R C1R CNS 94.500 0 35.260 ? N2A N3A NC C2A CNS 250.000 0 0.000 ? N2P N3P NC C2P CNS 250.000 0 0.000 ? N3A C2A NC C6A CNS 250.000 0 0.000 ? N3A C4A C5A N7A CNS 250.000 2 180.000 ? N3G C2G N2G H2 CNS 2000.000 0 0.000 ? N3G C2G NNA C6G CNS 250.000 0 0.000 ? N3G C4G C5G N7G CNS 250.000 2 180.000 ? N3P C2P NC C6P CNS 250.000 0 0.000 ? N3P C4P C5P N7P CNS 250.000 2 180.000 ? N4C NC C5C C4C CNS 2400.000 0 0.000 ? N7A C8A N9A C4A CNS 250.000 0 0.000 ? N7G C8G N9G C4G CNS 250.000 0 0.000 ? N7P C8P N9P C4P CNS 250.000 0 0.000 ? N9A C2D O4D C1D CNS 94.500 0 35.260 ? N9A C2R O4R C1R CNS 94.500 0 35.260 ? N9A C4A C5A N7A CNS 250.000 0 0.000 ? N9G C2D O4D C1D CNS 94.500 0 35.260 ? N9G C2R O4R C1R CNS 94.500 0 35.260 ? N9G C4G C5G N7G CNS 250.000 0 0.000 ? N9P C2D O4D C1D CNS 94.500 0 35.260 ? N9P C2R O4R C1R CNS 94.500 0 35.260 ? N9P C4P C5P N7P CNS 250.000 0 0.000 ? O2R ? ? C2R CNS 94.500 0 35.260 ? O3R ? ? C3D CNS 94.500 0 35.260 ? O3R ? ? C3R CNS 94.500 0 35.260 ? O5R ? ? C1D CNS 94.500 0 35.260 ? O5R ? ? C1R CNS 94.500 0 35.260 ? OH ? ? C1D CNS 94.500 0 35.260 ? OH ? ? C1R CNS 94.500 0 35.260 ? OH ? ? C3D CNS 94.500 0 35.260 ? OH ? ? C3R CNS 94.500 0 35.260 ? OH ? ? C4D CNS 94.500 0 35.260 ? OH ? ? C4R CNS 94.500 0 35.260 ? ON N3T C5T C4T CNS 250.000 0 0.000 ? ON N3U C5U C4U CNS 250.000 0 0.000 ? C CH1E HA HA CNS 500.000 0 -70.407 ? C CH1E N CH1E CNS 500.000 0 -179.983 ? C CH1E NH1 CH1E CNS 500.000 0 0.013 ? C CH1E NH1 CH2G CNS 500.000 0 -0.038 ? C CH1E OC OC CNS 500.000 0 0.021 ? C CH2E HA HA CNS 500.000 0 -70.446 ? C CH2E O NH2 CNS 500.000 0 0.012 ? C CH2E OC OC CNS 500.000 0 -0.014 ? C CH2G N CH1E CNS 500.000 0 -179.967 ? C CH2G NH1 CH1E CNS 500.000 0 0.048 ? C CH2G NH1 CH2G CNS 500.000 0 -0.025 ? C CH2G OC OC CNS 500.000 0 0.022 ? C NC2 H NH1 CNS 500.000 0 -0.012 ? C NH1 HA HA CNS 500.000 0 -70.875 ? C NH1 NC2 NC2 CNS 500.000 0 -0.009 ? C NH3 HA HA CNS 500.000 0 70.648 ? C O N CH1E CNS 500.000 0 -0.024 ? C O NH1 CH1E CNS 500.000 0 -179.969 ? C O NH1 CH2G CNS 500.000 0 -180.013 ? C5 CH1E HA HA CNS 500.000 0 -69.982 ? C5 CH2E NH1 CR1E CNS 500.000 0 -0.039 ? C5 CH2E NH1 CR1H CNS 500.000 0 -0.024 ? C5 CH2E NR CR1E CNS 500.000 0 0.018 ? C5 CR1E NH1 CRH CNS 500.000 0 0.007 ? C5 CR1E NR CRH CNS 500.000 0 -0.014 ? C5 CR1H NH1 CRHH CNS 500.000 0 -0.021 ? C5 NH1 CRH NR CNS 500.000 0 -0.065 ? C5 NH1 CRHH NH1 CNS 500.000 0 -0.066 ? C5 NR CRH NH1 CNS 500.000 0 0.025 ? C5W CH1E HA HA CNS 500.000 0 -70.014 ? C5W CW CR1E CR1E CNS 500.000 0 -179.951 ? C5W CW CW CR1W CNS 500.000 0 179.962 ? CF CH1E HA HA CNS 500.000 0 -70.017 ? CF CR1E CR1E CR1E CNS 500.000 0 0.007 ? CF CR1E CR1E HA CNS 500.000 0 179.973 ? CH1E C CH2P N CNS 500.000 0 0.033 ? CH1E C H NH1 CNS 500.000 0 179.992 ? CH1E C N CH1E CNS 500.000 0 179.987 ? CH1E C N CH2P CNS 500.000 0 0.003 ? CH1E C NH1 CH1E CNS 500.000 0 -180.007 ? CH1E C NH1 CH2G CNS 500.000 0 -180.002 ? CH1E C NH1 H CNS 500.000 0 0.002 ? CH1E C NH1 HA CNS 500.000 0 66.254 ? CH1E CH1E HA HA CNS 500.000 0 -69.664 ? CH1E N C CH2G CNS 500.000 0 179.986 ? CH1E N C O CNS 500.000 0 0.011 ? CH1E NH1 C CH2G CNS 500.000 0 -179.992 ? CH1E NH1 C O CNS 500.000 0 -0.006 ? CH2E C N HA CNS 500.000 0 67.796 ? CH2E C NH1 HA CNS 500.000 0 66.164 ? CH2E C NH2 H CNS 500.000 0 0.000 ? CH2E C NH3 HA CNS 500.000 0 66.326 ? CH2E C5W CW CW CNS 500.000 0 179.968 ? CH2E CF CR1E CR1E CNS 500.000 0 -179.999 ? CH2E CH1E HA HA CNS 500.000 0 -70.078 ? CH2E CH2E HA HA CNS 500.000 0 -70.783 ? CH2E CH3E CH1E HA CNS 500.000 0 -65.214 ? CH2E CY CR1E CR1E CNS 500.000 0 -179.990 ? CH2G C CH2P N CNS 500.000 0 -0.015 ? CH2G C H NH1 CNS 500.000 0 180.002 ? CH2G C N CH2P CNS 500.000 0 -0.012 ? CH2G C NH1 CH2G CNS 500.000 0 179.990 ? CH2G C NH1 H CNS 500.000 0 0.016 ? CH2G NH1 C O CNS 500.000 0 -0.005 ? CH2P CH1E HA HA CNS 500.000 0 -71.939 ? CH2P CH1E HC HC CNS 500.000 0 -70.773 ? CH2P CH2E HA HA CNS 500.000 0 -71.899 ? CH3E C NH1 HA CNS 500.000 0 65.991 ? CH3E C NH3 HA CNS 500.000 0 65.678 ? CH3E CH1E HA HA CNS 500.000 0 -70.107 ? CH3E CH3E CH1E HA CNS 500.000 0 -65.046 ? CH3E CH3E CH2E HA CNS 500.000 0 -65.142 ? CH3E OH1 CH1E HA CNS 500.000 0 66.152 ? CR1E C5 NH1 CRH CNS 500.000 0 0.056 ? CR1E C5 NR CRH CNS 500.000 0 -0.020 ? CR1E C5W CW CR1E CNS 500.000 0 179.964 ? CR1E CF CR1E CR1E CNS 500.000 0 -0.003 ? CR1E CF CR1E HA CNS 500.000 0 -179.962 ? CR1E CR1E CR1E CR1E CNS 500.000 0 -0.003 ? CR1E CR1E CR1E HA CNS 500.000 0 179.993 ? CR1E CR1E CR1W CR1W CNS 500.000 0 -0.041 ? CR1E CR1E CR1W HA CNS 500.000 0 -179.954 ? CR1E CR1E CW CW CNS 500.000 0 -0.011 ? CR1E CR1E CY CR1E CNS 500.000 0 0.014 ? CR1E CR1E CY2 CR1E CNS 500.000 0 0.013 ? CR1E CR1E CY2 OH1 CNS 500.000 0 -179.979 ? CR1E CR1W CR1W CW CNS 500.000 0 0.036 ? CR1E CR1W CR1W HA CNS 500.000 0 179.973 ? CR1E CW CW CR1W CNS 500.000 0 0.007 ? CR1E CW CW NH1 CNS 500.000 0 -179.972 ? CR1E CY CR1E HA CNS 500.000 0 -179.998 ? CR1E CY2 CR1E HA CNS 500.000 0 179.989 ? CR1E NH1 C5 HA CNS 500.000 0 -0.018 ? CR1E NH1 CRH NR CNS 500.000 0 -0.021 ? CR1E NH1 CW CR1W CNS 500.000 0 -179.968 ? CR1E NR C5 HA CNS 500.000 0 -0.010 ? CR1E NR CRH NH1 CNS 500.000 0 0.049 ? CR1H C5 NH1 CRHH CNS 500.000 0 0.050 ? CR1H NH1 C5 HA CNS 500.000 0 0.005 ? CR1H NH1 CRHH NH1 CNS 500.000 0 0.053 ? CR1W CR1E CR1E CW CNS 500.000 0 0.028 ? CR1W CR1E CR1E HA CNS 500.000 0 -179.990 ? CR1W CR1W CR1E HA CNS 500.000 0 179.959 ? CR1W CR1W CW CW CNS 500.000 0 -0.019 ? CR1W CR1W CW NH1 CNS 500.000 0 179.955 ? CRH NH1 NR HA CNS 500.000 0 0.043 ? CRH NR NH1 HA CNS 500.000 0 -0.012 ? CRHH NH1 NH1 HA CNS 500.000 0 0.041 ? CW CW NH1 H CNS 500.000 0 179.979 ? CW NH1 CR1E HA CNS 500.000 0 -179.953 ? CY CH1E HA HA CNS 500.000 0 -70.066 ? CY CR1E CR1E CY2 CNS 500.000 0 -0.027 ? CY CR1E CR1E HA CNS 500.000 0 -179.984 ? CY2 CR1E CR1E HA CNS 500.000 0 179.952 ? H C CH2E NH1 CNS 500.000 0 0.005 ? H C5 CRH NH1 CNS 500.000 0 0.026 ? H C5 CRHH NH1 CNS 500.000 0 0.028 ? H H C NH2 CNS 500.000 0 0.003 ? HA CH1E HA HA CNS 500.000 0 -66.569 ? HA CH2E HA HA CNS 500.000 0 -66.593 ? HA HA CH1E OH1 CNS 500.000 0 -69.849 ? HA HA CH1E S CNS 500.000 0 -72.098 ? HA HA CH1E SH1E CNS 500.000 0 -72.023 ? HA HA CH2E NH1 CNS 500.000 0 -70.125 ? HA HA CH2E NH3 CNS 500.000 0 -70.413 ? HA HA CH2E SM CNS 500.000 0 -72.465 ? HA HA CH2P N CNS 500.000 0 -72.156 ? HA HA CH2P NH3 CNS 500.000 0 -71.902 ? HA HA SM HA CNS 500.000 0 -65.141 ? HC CH1E HC HC CNS 500.000 0 -66.431 ? HC CH2E HC HC CNS 500.000 0 -66.426 ? HC CH2G HC HC CNS 500.000 0 -66.407 ? HC HC C NC2 CNS 500.000 0 -0.009 ? HC NC2 C NH1 CNS 500.000 0 0.000 ? NH1 C5 CR1E NR CNS 500.000 0 -0.025 ? NH1 C5 CR1H NH1 CNS 500.000 0 -0.018 ? NH1 CR1E C5 NR CNS 500.000 0 0.008 ? C ? ? CCA CNS 300.000 0 0.000 ? C ? ? CCE CNS 300.000 0 0.000 ? CC ? ? CC CNS 300.000 0 35.264 ? CC ? ? OE CNS 300.000 0 35.264 ? CCA ? ? CC CNS 300.000 0 35.264 ? CCA ? ? OE CNS 300.000 0 35.264 ? CCE ? ? CC CNS 300.000 0 35.264 ? CCE ? ? OE CNS 300.000 0 35.264 ? OA ? ? CC CNS 300.000 0 35.264 ? OA ? ? CCA CNS 300.000 0 35.264 ? OA ? ? CCE CNS 300.000 0 35.264 ? OH1 ? ? CC CNS 300.000 0 35.264 ? OH1 ? ? CCA CNS 300.000 0 35.264 ? OH1 ? ? CCE CNS 300.000 0 35.264 ? CH OS C2 NH2E CHARMM 31.5000 0 35.2600 '?' CH OS C2 NS CHARMM 31.5000 0 35.2600 '?' CH OS CH NH2E CHARMM 31.5000 0 35.2600 '?' CH OS CH NS CHARMM 31.5000 0 35.2600 '?' CH OSS C2 NH2E CHARMM 31.5000 0 35.2600 '?' CH OSS C2 NS CHARMM 31.5000 0 35.2600 '?' CH OSS CH NH2E CHARMM 31.5000 0 35.2600 '?' CH OSS CH NS CHARMM 31.5000 0 35.2600 '?' CH OST C2 NH2E CHARMM 31.5000 0 35.2600 '?' CH OST C2 NS CHARMM 31.5000 0 35.2600 '?' CH OST CH NH2E CHARMM 31.5000 0 35.2600 '?' CH OST CH NS CHARMM 31.5000 0 35.2600 '?' CPB CPA NPH CPA CHARMM 20.8000 0 0.0000 'ALLOW HEM HEME (6-LIGANDED): PORPHYRIN MACROCYCLE' HA C C HA CHARMM 20.0000 0 0.0000 'ALLOW PEP POL ARO HEME VINYL SUBST FROM PROPENE' HA CPA CPA CPM CHARMM 29.4000 0 0.0000 'ALLOW HEM HEME (6-LIGANDED): PORPHYRIN MACROCYCLE' HA CPB C C CHARMM 20.0000 0 0.0000 'ALLOW HEM ARO HEME (6-LIGANDED): SUBSTITUENTS' HA HA C C CHARMM 20.0000 0 180.0000 'ALLOW PEP POL ARO HEME VINYL SUBST FROM PROPENE' HA2 HA2 CE2 CE2 CHARMM 3.0 0 0.00 'FOR ETHENE' HAL2 HAL2 CEL2 CEL2 CHARMM 3.00 0 0.00 'ETHENE' HN1 HN1 CN1A NN1 CHARMM -5.0 0 0.0 'NAD/PPI' HN2 CN1 CN1 NN2U CHARMM 4.0 0 0.0 'U JWK PAR_35' HN2 CN3 CN3B NN2 CHARMM 50.0 0 0.0 'NAD/PPI' HN2 CN4 CN1 NN2G CHARMM 0.8 0 0.0 'INOSINE 2/94' HN2 CN4 CN5 NN2 CHARMM 7.0 0 0.0 'A JWK PAR_42' HN3 CN1 CN3 CN3 CHARMM 18.0 0 0.0 'JWK PAR_37' HN3 NN2G NN3I CN4 CHARMM 39.0 0 0.0 'INOSINE 2/94' HN7 CN3 CN3 CN8 CHARMM 18.0 0 0.0 'NAD/PPI' HR1 NR1 NR2 CPH2 CHARMM 0.5000 0 0.0000 'ALLOW ARO HIS 7/05/90' HR1 NR2 NR1 CPH2 CHARMM 0.5000 0 0.0000 'ALLOW ARO HIS 7/05/90' HR3 CPH1 NR1 CPH1 CHARMM 0.5000 0 0.0000 'ALLOW ARO MAINTAIN OLD ALIPHATIC H VDW PARAMS' HR3 CPH1 NR2 CPH1 CHARMM 0.5000 0 0.0000 'ALLOW ARO MAINTAIN OLD ALIPHATIC H VDW PARAMS' HR3 CPH1 NR3 CPH1 CHARMM 1.0000 0 0.0000 'ALLOW ARO MAINTAIN OLD ALIPHATIC H VDW PARAMS' HR3 NR1 CPH1 CPH1 CHARMM 0.5000 0 0.0000 'ALLOW ARO MAINTAIN OLD ALIPHATIC H VDW PARAMS' HR3 NR2 CPH1 CPH1 CHARMM 0.5000 0 0.0000 'ALLOW ARO MAINTAIN OLD ALIPHATIC H VDW PARAMS' N C CP1 CP3 CHARMM 0.0000 0 0.0000 'ALLOW PRO 6-31G* ACPRONH2 AND PRONH2' NPH CPA CPA FE CHARMM 137.4000 0 0.0000 'ALLOW HEM HEME (6-LIGANDED): PORPHYRIN MACROCYCLE' NPH CPA CPB CPB CHARMM 40.6000 0 0.0000 'ALLOW HEM HEME (6-LIGANDED): PORPHYRIN MACROCYCLE' NPH CPA CPM CPA CHARMM 18.3000 0 0.0000 'ALLOW HEM HEME (6-LIGANDED): PORPHYRIN MACROCYCLE' NPH CPM CPB CPA CHARMM 32.7000 0 0.0000 'ALLOW HEM HEME (6-LIGANDED): PORPHYRIN MACROCYCLE' NR1 CPH1 CPH2 H CHARMM 0.4500 0 0.0000 'ALLOW ARO HIS 7/05/90' NR1 CPH2 CPH1 H CHARMM 0.4500 0 0.0000 'ALLOW ARO HIS 7/05/90' NR3 CPH1 CPH2 H CHARMM 1.2000 0 0.0000 'ALLOW ARO HIS 6/27/90' NR3 CPH2 CPH1 H CHARMM 1.2000 0 0.0000 'ALLOW ARO HIS 6/27/90' NY CA CY CPT CHARMM 100.0000 0 0.0000 'ALLOW ARO INDOLE 3-21G HE1 OUT-OF-PLANE SURF.' O CP1 NH2 CC CHARMM 45.0000 0 0.0000 'ALLOW PEP POL PRO 6-31G* ACPRONH2 AND PRONH2' O CT1 NH2 CC CHARMM 45.0000 0 0.0000 'ALLOW PEP POL ACETAMIDE GEOMETRY AND VIBRATIONS' O CT2 NH2 CC CHARMM 45.0000 0 0.0000 'ALLOW PEP POL ACETAMIDE GEOMETRY AND VIBRATIONS' O CT3 NH2 CC CHARMM 45.0000 0 0.0000 'ALLOW PEP POL ACETAMIDE GEOMETRY AND VIBRATIONS' O HA NH2 CC CHARMM 45.0000 0 0.0000 'ALLOW PEP POL PRO FORMAMIDE GEOMETRY, VIBRATIONS' O N CT2 CC CHARMM 120.0000 0 0.0000 'ALLOW PEP POL PRO 6-31G* ACPRONH2 AND PRONH2' O NH2 CP1 CC CHARMM 45.0000 0 0.0000 'ALLOW PEP POL PRO 6-31G* ACPRONH2 AND PRONH2' O NH2 CT1 CC CHARMM 45.0000 0 0.0000 'ALLOW PEP POL ACETAMIDE GEOMETRY AND VIBRATIONS' O NH2 CT2 CC CHARMM 45.0000 0 0.0000 'ALLOW PEP POL ACETAMIDE GEOMETRY AND VIBRATIONS' O NH2 CT3 CC CHARMM 45.0000 0 0.0000 'ALLOW PEP POL ACETAMIDE GEOMETRY AND VIBRATIONS' O NH2 HA CC CHARMM 45.0000 0 0.0000 'ALLOW PEP POL FORMAMIDE GEOMETRY AND VIBRATIONS' BR ? ? CS CHARMM 4.5000 0 0.0000 '?' C ? ? CB CHARMM 4.5000 0 0.0000 'PLANAR IMPROPERS FROM URA FIT' C ? ? CF CHARMM 4.5000 0 0.0000 '?' C ? ? CS CHARMM 4.5000 0 0.0000 '(OR INFERRED FROM IT)' C ? ? NA CHARMM 4.5000 0 0.0000 'END ADDITIONS' C ? ? NC CHARMM 4.5000 0 0.0000 '?' C ? ? NS CHARMM 4.5000 0 0.0000 '?' C ? ? O CHARMM 113.3000 0 0.0000 'URA' C2 ? ? C CHARMM 4.5000 0 0.0000 '?' C2 ? ? CA CHARMM 4.5000 0 0.0000 '?' C2 ? ? CH CHARMM 31.5000 0 35.2600 '?' C2 ? ? NA CHARMM 4.5000 0 0.0000 '?' C3 ? ? CA CHARMM 43.0000 0 0.0000 '?' C3 ? ? CB CHARMM 43.0000 0 0.0000 '?' C3 ? ? CE CHARMM 43.0000 0 0.0000 '?' C3 ? ? CH CHARMM 31.5000 0 35.2600 'ADDED WITHOUT CHECKING' C3 ? ? CS CHARMM 43.0000 0 0.0000 '?' C3 ? ? N2 CHARMM 43.0000 0 0.0000 '?' C3 ? ? NA CHARMM 43.0000 0 0.0000 '?' C3 ? ? NB CHARMM 43.0000 0 0.0000 '?' C3 ? ? NS CHARMM 43.0000 0 0.0000 'TRNA PATCH ADDITIONS/LN' CA ? ? CB CHARMM 4.5000 0 0.0000 '?' CA ? ? N2 CHARMM 43.0000 0 0.0000 '?' CA ? ? NA CHARMM 4.5000 0 0.0000 '?' CA ? ? NB CHARMM 4.5000 0 0.0000 '?' CA ? ? NC CHARMM 4.5000 0 0.0000 '?' CA ? ? NS CHARMM 4.5000 0 0.0000 '?' CB ? ? CB CHARMM 4.5000 0 0.0000 '?' CB ? ? CE CHARMM 4.5000 0 0.0000 '?' CB ? ? NA CHARMM 4.5000 0 0.0000 '?' CB ? ? NB CHARMM 4.5000 0 0.0000 '?' CB ? ? NC CHARMM 4.5000 0 0.0000 '?' CB ? ? NS CHARMM 4.5000 0 0.0000 '?' CF ? ? NA CHARMM 4.5000 0 0.0000 '?' CF ? ? NC CHARMM 4.5000 0 0.0000 '?' CH ? ? CB CHARMM 4.5000 0 0.0000 '?' CH ? ? N2 CHARMM 43.0000 0 0.0000 '?' CH ? ? NC CHARMM 4.5000 0 0.0000 '?' CH ? ? NS CHARMM 4.5000 0 0.0000 '?' CN1 ? ? ON1 CHARMM 70.0 0 0.0 'U JWK PAR_32' CN1 ? ? ON1C CHARMM 70.0 0 0.0 'C PAR_32 10/2/91' CN2 ? ? NN1 CHARMM 90.0 0 0.0 'C JWK PAR_15' CN9 ? ? CN3 CHARMM 20.0 0 0.0 'T PAR_51' CPB ? ? C CHARMM 90.0000 0 0.0000 'ALLOW HEM HEME (6-LIGANDED): SUBSTITUENTS' CS ? ? CH CHARMM 4.5000 0 0.0000 '?' CT2 ? ? CPB CHARMM 90.0000 0 0.0000 'ALLOW HEM HEME (6-LIGANDED): SUBSTITUENTS' CT3 ? ? CPB CHARMM 90.0000 0 0.0000 'ALLOW HEM HEME (6-LIGANDED): SUBSTITUENTS' H ? ? NA CHARMM 43.0000 0 0.0000 'URA' H ? ? NS CHARMM 43.0000 0 0.0000 'INFERENCE' H2 ? ? N2 CHARMM 43.0000 0 0.0000 '?' HN1 ? ? NN1 CHARMM 2.0 0 0.0 'C JWK PAR_40' HN2 ? ? NN2 CHARMM 0.3 0 0.0 'C U JWK PAR_15' HN2 ? ? NN2G CHARMM 0.3 0 0.0 'G JWK PAR_15' HN3 ? ? CN3 CHARMM 15.0 0 0.0 'JWK PAR_37' HN3 ? ? CN3C CHARMM 53.0 0 0.0 'NAD/PPI' HN3 ? ? CN4 CHARMM 20.0 0 0.0 'A JWK PAR_42' HN3B ? ? CN3 CHARMM 15.0 0 0.0 'NAD/PPI' HN3B ? ? CN3A CHARMM 13.0 0 0.0 'NAD/PPI' HN3B ? ? CN3B CHARMM 13.0 0 0.0 'NAD/PPI' NB ? ? NA CHARMM 4.5000 0 0.0000 '?' NB ? ? NS CHARMM 4.5000 0 0.0000 '?' NC ? ? CE CHARMM 4.5000 0 0.0000 '?' NC2 ? ? C CHARMM 40.0000 0 0.0000 'ALLOW PEP POL ARO 5.75->40.0 GUANIDINIUM (KK)' NH1 ? ? H CHARMM 20.0000 0 0.0000 'ALLOW PEP POL ARO NMA VIBRATIONAL MODES (LK)' NH2 ? ? H CHARMM 4.0000 0 0.0000 'ALLOW POL ACETAMIDE GEOMETRY AND VIBRATIONS' O ? ? C CHARMM 120.0000 0 0.0000 'ALLOW PEP POL ARO NMA VIBRATIONAL MODES (LK)' OB ? ? CD CHARMM 100.0000 0 0.0000 'ALLOW ALC ARO POL ACETIC ACID VIBRATIONS' OBL ? ? CL CHARMM 100.00 0 0.00 'ACETIC ACID' OC ? ? CC CHARMM 96.0000 0 0.0000 'ALLOW PEP POL ARO ION 90.0->96.0 ACETATE SINGLE' OH ? ? CH CHARMM 31.5000 0 35.2600 '?' ON1 ? ? CN1A CHARMM 40.0 0 0.0 'NAD/PPI' OS ? ? CH CHARMM 31.5000 0 35.2600 '?' OSS ? ? CH CHARMM 31.5000 0 35.2600 '?' OST ? ? CH CHARMM 31.5000 0 35.2600 '?' loop_ _ref_lib_vdw.atom_type_acceptor _ref_lib_vdw.atom_type_donor _ref_lib_vdw.reference_id _ref_lib_vdw.energy_min _ref_lib_vdw.radius_min _ref_lib_vdw.H_flag _ref_lib_vdw.details C C CCP4 -0.19686 3.600 ? ? C C CCP4 -0.19686 3.600 H ? CR16 C CCP4 -0.20720 3.700 H ? CR16 CR16 CCP4 -0.21907 3.800 H ? CH1 C CCP4 -0.13206 3.600 ? ? CH1 C CCP4 -0.16242 3.650 H ? CH1 CR16 CCP4 -0.17116 3.750 H ? CH1 CH1 CCP4 -0.09011 3.600 ? ? CH1 CH1 CCP4 -0.13540 3.700 H ? CH2 C CCP4 -0.19107 3.700 H ? CH2 CR16 CCP4 -0.20184 3.800 H ? CH2 CH1 CCP4 -0.15901 3.750 H ? CH2 CH2 CCP4 -0.18709 3.800 H ? CH3 C CCP4 -0.21258 3.750 H ? CH3 CR16 CCP4 -0.22508 3.850 H ? CH3 CH1 CCP4 -0.17680 3.800 H ? CH3 CH2 CCP4 -0.20835 3.850 H ? CH3 CH3 CCP4 -0.23233 3.900 H ? N C CCP4 -0.21191 3.400 H ? N CR16 CCP4 -0.22057 3.500 H ? N CH1 CCP4 -0.17646 3.450 H ? N CH2 CCP4 -0.20572 3.500 H ? N CH3 CCP4 -0.22725 3.550 H ? N N CCP4 -0.23797 3.200 H ? NH1 C CCP4 -0.21191 3.400 ? ? NH1 C CCP4 -0.24248 3.450 H ? NH1 CR16 CCP4 -0.25307 3.550 H ? NH1 CH1 CCP4 -0.14490 3.400 ? ? NH1 CH1 CCP4 -0.20175 3.500 H ? NH1 CH2 CCP4 -0.23565 3.550 H ? NH1 CH3 CCP4 -0.26072 3.600 H ? NH1 N CCP4 -0.26996 3.250 H ? NH1 NH1 CCP4 -0.23797 3.200 ? ? NH1 NH1 CCP4 -0.30684 3.300 H ? NH2 C CCP4 -0.26649 3.500 H ? NH2 CR16 CCP4 -0.27886 3.600 H ? NH2 CH1 CCP4 -0.22168 3.550 H ? NH2 CH2 CCP4 -0.25935 3.600 H ? NH2 CH3 CCP4 -0.28735 3.650 H ? NH2 N CCP4 -0.29449 3.300 H ? NH2 NH1 CCP4 -0.33528 3.350 H ? NH2 NH2 CCP4 -0.36694 3.400 H ? NT3 C CCP4 -0.29928 3.550 H ? NT3 CR16 CCP4 -0.31400 3.650 H ? NT3 CH1 CCP4 -0.24862 3.600 H ? NT3 CH2 CCP4 -0.29143 3.650 H ? NT3 CH3 CCP4 -0.32341 3.700 H ? NT3 N CCP4 -0.32774 3.350 H ? NT3 NH1 CCP4 -0.37386 3.400 H ? NT3 NH2 CCP4 -0.40986 3.450 H ? NT3 NT3 CCP4 -0.45871 3.500 H ? O C CCP4 -0.17103 3.400 ? ? O C CCP4 -0.17103 3.400 H ? O CR16 CCP4 -0.17789 3.500 H ? O CH1 CCP4 -0.11796 3.400 ? ? O CH1 CCP4 -0.14333 3.450 H ? O CH2 CCP4 -0.16677 3.500 H ? O CH3 CCP4 -0.18401 3.550 H ? O N CCP4 -0.19395 3.200 H ? O NH1 CCP4 -0.19395 3.200 ? ? O NH1 CCP4 -0.21971 3.250 H ? O NH2 CCP4 -0.23942 3.300 H ? O NT3 CCP4 -0.26598 3.350 H ? O O CCP4 -0.15880 3.200 ? ? O O CCP4 -0.15880 3.200 H ? OH1 C CCP4 -0.21481 3.450 H ? OH1 CR16 CCP4 -0.22411 3.550 H ? OH1 CH1 CCP4 -0.17939 3.500 H ? OH1 CH2 CCP4 -0.20929 3.550 H ? OH1 CH3 CCP4 -0.23140 3.600 H ? OH1 N CCP4 -0.24051 3.250 H ? OH1 NH1 CCP4 -0.27314 3.300 H ? OH1 NH2 CCP4 -0.29828 3.350 H ? OH1 NT3 CCP4 -0.33226 3.400 H ? OH1 O CCP4 -0.19625 3.250 H ? OH1 OH1 CCP4 -0.24350 3.300 H ? OH2 C CCP4 -0.19704 3.500 H ? OH2 CR16 CCP4 -0.20607 3.600 H ? OH2 CH1 CCP4 -0.16475 3.550 H ? OH2 CH2 CCP4 -0.19244 3.600 H ? OH2 CH3 CCP4 -0.21302 3.650 H ? OH2 N CCP4 -0.21946 3.300 H ? OH2 NH1 CCP4 -0.24957 3.350 H ? OH2 NH2 CCP4 -0.27291 3.400 H ? OH2 NT3 CCP4 -0.30439 3.450 H ? OH2 O CCP4 -0.17907 3.300 H ? OH2 OH1 CCP4 -0.22249 3.350 H ? OH2 OH2 CCP4 -0.20356 3.400 H ? OC C CCP4 -0.35278 3.400 ? ? OC C CCP4 -0.35278 3.400 H ? OC CR16 CCP4 -0.36787 3.500 H ? OC CH1 CCP4 -0.23607 3.400 ? ? OC CH1 CCP4 -0.28913 3.450 H ? OC CH2 CCP4 -0.33872 3.500 H ? OC CH3 CCP4 -0.37526 3.550 H ? OC N CCP4 -0.38663 3.200 H ? OC NH1 CCP4 -0.38663 3.200 ? ? OC NH1 CCP4 -0.44019 3.250 H ? OC NH2 CCP4 -0.48139 3.300 H ? OC NT3 CCP4 -0.53814 3.350 H ? OC O CCP4 -0.31166 3.200 ? ? OC O CCP4 -0.31166 3.200 H ? OC OH1 CCP4 -0.38969 3.250 H ? OC OH2 CCP4 -0.35558 3.300 H ? OC OC CCP4 -0.64573 3.200 ? ? OC OC CCP4 -0.64573 3.200 H ? HCH C CCP4 -0.02750 3.268 ? ? HCH CH1 CCP4 -0.01917 3.268 ? ? HCH NH1 CCP4 -0.03204 3.068 ? ? HCH O CCP4 -0.02638 3.068 ? ? HCH OC CCP4 -0.05080 3.068 ? ? HCH HCH CCP4 -0.00446 2.936 ? ? HNH1 C CCP4 -0.05419 2.600 ? ? HNH1 CH1 CCP4 -0.03869 2.600 ? ? HNH1 NH1 CCP4 -0.07179 2.400 ? ? HNH1 O CCP4 -0.05989 2.400 ? ? HNH1 OC CCP4 -0.11041 2.400 ? ? HNH1 HCH CCP4 -0.01111 2.268 ? ? HNH1 HNH1 CCP4 -0.04974 1.600 ? ? P C CCP4 -0.19058 3.900 ? ? P C CCP4 -0.19058 3.900 H ? P CR16 CCP4 -0.20265 4.000 H ? P CH1 CCP4 -0.13137 3.900 ? ? P CH1 CCP4 -0.16143 3.950 H ? P CH2 CCP4 -0.18991 4.000 H ? P CH3 CCP4 -0.21178 4.050 H ? P N CCP4 -0.20588 3.700 H ? P NH1 CCP4 -0.20588 3.700 ? ? P NH1 CCP4 -0.23617 3.750 H ? P NH2 CCP4 -0.26052 3.800 H ? P NT3 CCP4 -0.29289 3.850 H ? P O CCP4 -0.16851 3.700 ? ? P O CCP4 -0.16851 3.700 H ? P OH1 CCP4 -0.21091 3.750 H ? P OH2 CCP4 -0.19480 3.800 H ? P OC CCP4 -0.33107 3.700 ? ? P OC CCP4 -0.33107 3.700 H ? P HCH CCP4 -0.02703 3.568 ? ? P HNH1 CCP4 -0.04873 2.900 ? ? P P CCP4 -0.19972 4.200 ? ? P P CCP4 -0.19972 4.200 H ? S C CCP4 -0.34629 3.700 ? ? S C CCP4 -0.34629 3.700 H ? S CR16 CCP4 -0.36552 3.800 H ? S CH1 CCP4 -0.23662 3.700 ? ? S CH1 CCP4 -0.29025 3.750 H ? S CH2 CCP4 -0.34077 3.800 H ? S CH3 CCP4 -0.37899 3.850 H ? S N CCP4 -0.37696 3.500 H ? S NH1 CCP4 -0.37696 3.500 ? ? S NH1 CCP4 -0.43109 3.550 H ? S NH2 CCP4 -0.47392 3.600 H ? S NT3 CCP4 -0.53147 3.650 H ? S O CCP4 -0.30712 3.500 ? ? S O CCP4 -0.30712 3.500 H ? S OH1 CCP4 -0.38398 3.550 H ? S OH2 CCP4 -0.35307 3.600 H ? S OC CCP4 -0.61302 3.500 ? ? S OC CCP4 -0.61302 3.500 H ? S HCH CCP4 -0.04961 3.368 ? ? S HNH1 CCP4 -0.09586 2.700 ? ? S P CCP4 -0.34961 4.000 ? ? S P CCP4 -0.34961 4.000 H ? S S CCP4 -0.62416 3.800 ? ? S S CCP4 -0.62416 3.800 H ? SH1 C CCP4 -0.31950 3.750 H ? SH1 CR16 CCP4 -0.33795 3.850 H ? SH1 CH1 CCP4 -0.26808 3.800 H ? SH1 CH2 CCP4 -0.31507 3.850 H ? SH1 CH3 CCP4 -0.35076 3.900 H ? SH1 N CCP4 -0.34620 3.550 H ? SH1 NH1 CCP4 -0.39639 3.600 H ? SH1 NH2 CCP4 -0.43628 3.650 H ? SH1 NT3 CCP4 -0.48980 3.700 H ? SH1 O CCP4 -0.28206 3.550 H ? SH1 OH1 CCP4 -0.35307 3.600 H ? SH1 OH2 CCP4 -0.32503 3.650 H ? SH1 OC CCP4 -0.56301 3.550 H ? SH1 P CCP4 -0.32450 4.050 H ? SH1 S CCP4 -0.57707 3.850 H ? SH1 SH1 CCP4 -0.53408 3.900 H ? FE C CCP4 -0.00130 2.450 ? ? FE C CCP4 -0.00130 2.450 H ? FE CR16 CCP4 -0.00129 2.550 H ? FE CH1 CCP4 -0.00078 2.450 ? ? FE CH1 CCP4 -0.00095 2.500 H ? FE CH2 CCP4 -0.00111 2.550 H ? FE CH3 CCP4 -0.00121 2.600 H ? FE N CCP4 -0.00147 2.250 H ? FE NH1 CCP4 -0.00147 2.250 ? ? FE NH1 CCP4 -0.00164 2.300 H ? FE NH2 CCP4 -0.00174 2.350 H ? FE NT3 CCP4 -0.00192 2.400 H ? FE O CCP4 -0.00113 2.250 ? ? FE O CCP4 -0.00113 2.250 H ? FE OH1 CCP4 -0.00141 2.300 H ? FE OH2 CCP4 -0.00124 2.350 H ? FE OC CCP4 -0.00281 2.250 ? ? FE OC CCP4 -0.00281 2.250 H ? FE HCH CCP4 -0.00019 2.118 ? ? FE HNH1 CCP4 -0.00084 1.450 ? ? FE P CCP4 -0.00086 2.750 ? ? FE P CCP4 -0.00086 2.750 H ? FE S CCP4 -0.00189 2.550 ? ? FE S CCP4 -0.00189 2.550 H ? FE SH1 CCP4 -0.00168 2.600 H ? FE FE CCP4 -0.00019 1.300 ? ? FE FE CCP4 -0.00019 1.300 H ? H* NB CHARMM -0.05 1.0 ? ? H* NC CHARMM -0.05 1.0 ? ? H* O* CHARMM -0.05 1.0 ? ? HT OT CHARMM -0.05 1.0 ? ? K OBL CHARMM -0.360 3.2192 ? 'FROM BENOIT ROUX (FOR LIPID)' K OT CHARMM -0.0682 3.6064 ? 'FROM BENOIT ROUX' LP X CHARMM -0.05 1.0 ? ? MG O2L CHARMM -5.00 2.10 ? 'FROM BLAISE PRODHOM (FOR LIPID)' MG OBL CHARMM -40.00 1.8 ? 'FROM BLAISE PRODHOM (FOR LIPID)' MG OHL CHARMM -7.79 2.17 ? 'FROM BLAISE PRODHOM (FOR LIPID)' MG ON1 CHARMM -40.00 1.8 ? 'FROM BLAISE PRODHOM' MG ON1C CHARMM -40.00 1.8 ? 'FROM BLAISE PRODHOM' MG ON2 CHARMM -7.79 2.17 ? 'FROM BLAISE PRODHOM' MG ON3 CHARMM -5.00 2.10 ? 'FROM BLAISE PRODHOM' MG ON4 CHARMM -7.79 2.17 ? 'FROM BLAISE PRODHOM' MG ON5 CHARMM -7.79 2.17 ? 'FROM BLAISE PRODHOM' MG ON6 CHARMM -7.79 2.17 ? 'FROM BLAISE PRODHOM' MG OSL CHARMM -7.79 2.17 ? 'FROM BLAISE PRODHOM (FOR LIPID)' MG OT CHARMM -7.79 2.17 ? 'FROM BLAISE PRODHOM' N N CHARMM -5.000 3.0000 ? ? N N% CHARMM -5.000 3.0000 ? ? N N%% CHARMM -5.000 3.0000 ? ? N N%%% CHARMM -5.000 3.0000 ? ? N O CHARMM -4.900 2.9000 ? ? N O% CHARMM -4.900 2.9000 ? ? N O%% CHARMM -4.900 2.9000 ? ? N O%%% CHARMM -4.900 2.9000 ? ? N% N CHARMM -5.000 3.0000 ? ? N% N% CHARMM -5.000 3.0000 ? ? N% N%% CHARMM -5.000 3.0000 ? ? N% N%%% CHARMM -5.000 3.0000 ? ? N% O CHARMM -4.900 2.9000 ? ? N% O% CHARMM -4.900 2.9000 ? ? N% O%% CHARMM -4.900 2.9000 ? ? N% O%%% CHARMM -4.900 2.9000 ? ? N%% N CHARMM -5.000 3.0000 ? ? N%% N% CHARMM -5.000 3.0000 ? ? N%% N%% CHARMM -5.000 3.0000 ? ? N%% N%%% CHARMM -5.000 3.0000 ? ? N%% O CHARMM -4.900 2.9000 ? ? N%% O% CHARMM -4.900 2.9000 ? ? N%% O%% CHARMM -4.900 2.9000 ? ? N%% O%%% CHARMM -4.900 2.9000 ? ? N%%% N CHARMM -5.000 3.0000 ? ? N%%% N% CHARMM -5.000 3.0000 ? ? N%%% N%% CHARMM -5.000 3.0000 ? ? N%%% N%%% CHARMM -5.000 3.0000 ? ? N%%% O CHARMM -4.900 2.9000 ? ? N%%% O% CHARMM -4.900 2.9000 ? ? N%%% O%% CHARMM -4.900 2.9000 ? ? N%%% O%%% CHARMM -4.900 2.9000 ? ? N* N* CHARMM -3.0 3.0 ? ? N* O* CHARMM -3.5 2.9 ? ? O N CHARMM -4.850 2.8500 ? ? O N% CHARMM -4.850 2.8500 ? ? O N%% CHARMM -4.850 2.8500 ? ? O N%%% CHARMM -4.850 2.8500 ? ? O O CHARMM -4.750 2.7500 ? ? O O% CHARMM -4.750 2.7500 ? ? O O%% CHARMM -4.750 2.7500 ? ? O O%%% CHARMM -4.750 2.7500 ? ? O% N CHARMM -4.850 2.8500 ? ? O% N% CHARMM -4.850 2.8500 ? ? O% N%% CHARMM -4.850 2.8500 ? ? O% N%%% CHARMM -4.850 2.8500 ? ? O% O CHARMM -4.750 2.7500 ? ? O% O% CHARMM -4.750 2.7500 ? ? O% O%% CHARMM -4.750 2.7500 ? ? O% O%%% CHARMM -4.750 2.7500 ? ? O%% N CHARMM -4.850 2.8500 ? ? O%% N% CHARMM -4.850 2.8500 ? ? O%% N%% CHARMM -4.850 2.8500 ? ? O%% N%%% CHARMM -4.850 2.8500 ? ? O%% O CHARMM -4.750 2.7500 ? ? O%% O% CHARMM -4.750 2.7500 ? ? O%% O%% CHARMM -4.750 2.7500 ? ? O%% O%%% CHARMM -4.750 2.7500 ? ? O%%% N CHARMM -4.850 2.8500 ? ? O%%% N% CHARMM -4.850 2.8500 ? ? O%%% N%% CHARMM -4.850 2.8500 ? ? O%%% N%%% CHARMM -4.850 2.8500 ? ? O%%% O CHARMM -4.750 2.7500 ? ? O%%% O% CHARMM -4.750 2.7500 ? ? O%%% O%% CHARMM -4.750 2.7500 ? ? O%%% O%%% CHARMM -4.750 2.7500 ? ? O* N* CHARMM -4.0 2.85 ? ? O* O* CHARMM -4.25 2.75 ? ? OT OT CHARMM -0.15207 3.5365 ? 'FROM PARAM6 TIPS WATER/LN' S N CHARMM -3.500 3.0000 ? ? S N% CHARMM -3.500 3.0000 ? ? S N%% CHARMM -3.500 3.0000 ? ? S N%%% CHARMM -3.500 3.0000 ? ? S O CHARMM -3.500 2.9000 ? ? S O% CHARMM -3.500 2.9000 ? ? S O%% CHARMM -3.500 2.9000 ? ? S O%%% CHARMM -3.500 2.9000 ? ? SOD OBL CHARMM -0.1000 2.5570 ? 'FROM BENOIT ROUX (FOR LIPID)' SOD ON1 CHARMM -0.1000 2.5570 ? 'FROM BENOIT ROUX' SOD ON1C CHARMM -0.1000 2.5570 ? 'FROM BENOIT ROUX' SOD OT CHARMM -0.5831 2.6880 ? 'FROM BENOIT ROUX' loop_ _ref_lib_hbond.atom_type_1 _ref_lib_hbond.atom_type_2 _ref_lib_hbond.reference_id _ref_lib_hbond.energy_min _ref_lib_hbond.dist NRD5 NH1 CCP4 -1.50000 2.850 NRD5 NT3 CCP4 -1.50000 2.850 O NH1 CCP4 -1.50000 2.850 O NT3 CCP4 -1.50000 2.850 OH1 NH1 CCP4 -1.50000 2.850 OH1 NT3 CCP4 -1.50000 2.850 OH1 NRD5 CCP4 -1.50000 2.850 OH1 O CCP4 -1.50000 2.850 OH1 OH1 CCP4 -1.50000 2.850 OH2 NH1 CCP4 -1.50000 2.850 OH2 NT3 CCP4 -1.50000 2.850 OH2 NRD5 CCP4 -2.00000 2.750 OH2 O CCP4 -2.00000 2.750 OH2 OH1 CCP4 -2.00000 2.750 OH2 OH2 CCP4 -2.50000 2.800 OC NH1 CCP4 -1.50000 2.850 OC NT3 CCP4 -10.00000 2.500 OC OH1 CCP4 -1.50000 2.850 OC OH2 CCP4 -2.00000 2.750 HNT3 NRD5 CCP4 -1.50000 1.850 HNT3 O CCP4 -1.50000 1.850 HNT3 OH1 CCP4 -1.50000 1.850 HNT3 OH2 CCP4 -1.50000 1.850 HNT3 OC CCP4 -10.00000 1.500 HNH1 NRD5 CCP4 -1.50000 1.850 HNH1 O CCP4 -1.50000 1.850 HNH1 OH1 CCP4 -1.50000 1.850 HNH1 OH2 CCP4 -1.50000 1.850 HNH1 OC CCP4 -1.50000 1.850 HNH1 HNH1 CCP4 0.00000 0.000 HOH1 NRD5 CCP4 -1.50000 1.850 HOH1 O CCP4 -1.50000 1.850 HOH1 OH1 CCP4 -1.50000 1.850 HOH1 OH2 CCP4 -1.50000 1.850 HOH1 OC CCP4 -1.50000 1.850 HOH1 HNH1 CCP4 0.00000 0.000 HOH1 HOH1 CCP4 0.00000 0.000 HOH2 NRD5 CCP4 -2.00000 1.750 HOH2 O CCP4 -2.00000 1.750 HOH2 OH1 CCP4 -2.00000 1.750 HOH2 OH2 CCP4 -2.50000 1.800 HOH2 OC CCP4 -2.00000 1.750 HOH2 HNH1 CCP4 0.00000 0.000 HOH2 HOH1 CCP4 0.00000 0.000 loop_ _ref_lib_nonbonded.atom_type _ref_lib_nonbonded.reference_id _ref_lib_nonbonded.epsilon _ref_lib_nonbonded.Rmin_half _ref_lib_nonbonded.eps_1_4 _ref_lib_nonbonded.Rmin_half_1_4 _ref_lib_nonbonded.details C CHARMM -0.11 2.0 ? ? 'ALLOW PEP POL ARO NMA' CA CHARMM -0.07 1.9924 ? ? 'ALLOW ARO BENZENE' CAL CHARMM -0.12 1.71 ? ? 'ALLOW ION CALCIUM' CBS CHARMM -0.02 2.275 -0.01 1.9 'ALEXS PARA_NA CN6' CC CHARMM -0.07 2.0 ? ? 'ALLOW PEP POL ARO ACETIC ACID' CD CHARMM -0.07 2.0 ? ? 'ALLOW POL ACETATE ACID' CE1 CHARMM -0.068 2.09 ? ? 'PROPENE' CE2 CHARMM -0.064 2.08 ? ? 'ETHENE' CEL1 CHARMM -0.068 2.09 ? ? 'ALKENE' CEL2 CHARMM -0.064 2.08 ? ? 'ALKENE' CL CHARMM -0.07 2.0 ? ? 'METHYL ACETATE' CLA CHARMM -0.15 2.4 ? ? 'CHLORIDE' CM CHARMM -0.11 2.1 ? ? 'ALLOW HEM 6-LIG CO' CN1 CHARMM -0.14 1.8 ? ? ? CN1A CHARMM -0.07 2.0 ? ? 'NAD/PPI(PROTEIN CC)' CN2 CHARMM -0.14 1.8 ? ? ? CN3 CHARMM -0.18 1.8 ? ? ? CN3A CHARMM -0.18 1.8 ? ? 'NAD/PPI' CN3B CHARMM -0.18 1.8 ? ? 'NAD/PPI' CN3C CHARMM -0.18 1.8 ? ? 'NAD/PPI' CN3D CHARMM -0.18 1.8 ? ? '5MC' CN4 CHARMM -0.12 1.8 ? ? ? CN5 CHARMM -0.12 1.8 ? ? ? CN6 CHARMM -0.02 2.275 -0.01 1.9 'EQUIV CT1' CN6B CHARMM -0.02 2.275 -0.01 1.9 'EQUIV CT1' CN6C CHARMM -0.055 2.175 -0.01 1.9 'EQUIV CT2' CN7 CHARMM -0.02 2.275 -0.01 1.9 'EQUIV CT1' CN8 CHARMM -0.055 2.175 -0.01 1.9 'EQUIV CT2' CN9 CHARMM -0.08 2.06 -0.01 1.9 'EQUIV CT3' CP1 CHARMM -0.02 2.275 -0.01 1.9 'ALLOW ALI ALKANE' CP2 CHARMM -0.055 2.175 -0.01 1.9 'ALLOW ALI ALKANE' CP3 CHARMM -0.055 2.175 -0.01 1.9 'ALLOW ALI ALKANE' CPA CHARMM -0.09 1.8 ? ? 'ALLOW HEM 6-LIG PORPHYRIN' CPB CHARMM -0.09 1.8 ? ? 'ALLOW HEM 6-LIG PORPHYRIN' CPH1 CHARMM -0.05 1.8 ? ? 'ALLOW ARO IMIDAZOLE' CPH2 CHARMM -0.05 1.8 ? ? 'ALLOW ARO IMIDAZOLE' CPM CHARMM -0.09 1.8 ? ? 'ALLOW HEM 6-LIG PORPHYRIN' CPT CHARMM -0.09 1.8 -0.09 1.9 'ALLOW ARO BENZENE' CS CHARMM -0.11 2.2 ? ? 'ALLOW SUL METHYLTHIOLATE TO WATER' CT1 CHARMM -0.02 2.275 -0.01 1.9 'ALLOW ALI ISOBUTANE' CT2 CHARMM -0.055 2.175 -0.01 1.9 'ALLOW ALI PROPANE' CT3 CHARMM -0.08 2.06 -0.01 1.9 'ALLOW ALI METHANE/ETHANE' CTL1 CHARMM -0.02 2.275 -0.01 1.9 'ALKANE' CTL2 CHARMM -0.055 2.175 -0.01 1.9 'ALKANE' CTL3 CHARMM -0.08 2.06 -0.01 1.9 'ALKANE' CTS CHARMM -0.02 2.275 -0.01 1.9 'ALEXS PARA_NA CN6' CY CHARMM -0.07 1.9924 ? ? 'ALLOW ARO TRP' DUM CHARMM 0.0 0.0 ? ? 'DUMMY ATOM' FE CHARMM 0.0 0.65 ? ? 'ALLOW HEM 6-LIG IRON' H CHARMM -0.046 0.2245 ? ? 'ALLOW PEP POL SUL ARO ALC SAME AS TIP3P H' HA CHARMM -0.022 1.32 ? ? 'ALLOW PEP ALI POL SUL ARO PRO ALC' HA1 CHARMM -0.031 1.25 ? ? 'PROPENE' HA2 CHARMM -0.026 1.26 ? ? 'ETHENE' HAL CHARMM -0.022 1.32 ? ? 'ALKANE' HAL1 CHARMM -0.031 1.25 ? ? 'ALKENE' HAL2 CHARMM -0.026 1.26 ? ? 'ALKENE' HAS CHARMM -0.022 1.32 ? ? 'ALEXS PARA_NA HN6' HB CHARMM -0.022 1.32 ? ? 'ALLOW PEP ALI POL SUL ARO PRO ALC' HC CHARMM -0.046 0.2245 ? ? 'ALLOW POL SMALL POLAR H' HCL CHARMM -0.046 0.2245 ? ? 'ETHANOLAMINE' HE CHARMM -0.02127 1.48 ? ? 'HELIUM EXPERIMENTAL POT E SURFACE' HL CHARMM -0.046 0.7 ? ? 'POLAR H ON NC4+' HN1 CHARMM -0.046 0.2245 ? ? ? HN2 CHARMM -0.046 0.2245 ? ? ? HN3 CHARMM -0.022 1.32 ? ? ? HN3B CHARMM -0.046 0.9 ? ? 'NAD/PPI' HN4 CHARMM -0.046 0.2245 ? ? ? HN5 CHARMM -0.046 0.2245 ? ? ? HN6 CHARMM -0.022 1.32 ? ? ? HN7 CHARMM -0.022 1.32 ? ? ? HOL CHARMM -0.046 0.2245 ? ? ? HOS CHARMM -0.046 0.2245 ? ? 'ALEXS PARA_NA HN5' HP CHARMM -0.03 1.3582 -0.03 1.3582 'ALLOW ARO JORGENSEN FIT TO HYDRATION ENERGY' HR1 CHARMM -0.046 0.9 ? ? 'ALLOW ARO HIS' HR2 CHARMM -0.046 0.7 ? ? 'ALLOW ARO HIS' HR3 CHARMM -0.0078 1.468 ? ? 'ALLOW ARO OLD ALIPHATIC H' HS CHARMM -0.1 0.45 ? ? 'ALLOW SUL METHANETHIOL' HT CHARMM -0.046 0.2245 ? ? 'ALLOW WAT TIP3P H' K CHARMM -0.360 1.886 ? ? 'FROM BENOIT ROUX' MG CHARMM -0.001 1.65 ? ? 'FROM BLAISE PRODHOM' N CHARMM -0.2 1.85 -0.0001 1.85 'ALLOW PRO ACPRONH2 PRONH2 ACPRONHCH3' NC2 CHARMM -0.2 1.85 ? ? 'ALLOW POL NH1 IN ARG WAS CHANGED TO NC2' NE CHARMM -0.086 1.53 ? ? 'NEON SEMIEMPIRICAL POT E SURFACE' NH1 CHARMM -0.2 1.85 -0.2 1.55 'ALLOW PEP POL ARO 1 4 VDW C5 DIPEPTIDE' NH2 CHARMM -0.2 1.85 ? ? 'ALLOW POL' NH3 CHARMM -0.2 1.85 ? ? 'ALLOW POL' NH3L CHARMM -0.2 1.85 ? ? 'ETHANOLAMINE' NN1 CHARMM -0.2 1.85 ? ? ? NN2 CHARMM -0.2 1.85 ? ? ? NN2G CHARMM -0.2 1.85 ? ? ? NN2U CHARMM -0.2 1.85 ? ? ? NN3 CHARMM -0.2 1.85 ? ? ? NN3A CHARMM -0.2 1.85 ? ? ? NN3I CHARMM -0.2 1.85 ? ? ? NN4 CHARMM -0.2 1.85 ? ? ? NN5 CHARMM -0.2 1.85 ? ? ? NP CHARMM -0.2 1.85 ? ? 'ALLOW PRO N-TERMINAL PROLINE +PRONH2' NPH CHARMM -0.2 1.85 ? ? 'ALLOW HEM 6-LIG PORPHYRIN' NR1 CHARMM -0.2 1.85 ? ? 'ALLOW ARO HIS' NR2 CHARMM -0.2 1.85 ? ? 'ALLOW ARO HIS' NR3 CHARMM -0.2 1.85 ? ? 'ALLOW ARO HIS' NTL CHARMM -0.2 1.85 ? ? 'AS ALL OTHER NITOGENS' NY CHARMM -0.2 1.85 ? ? 'ALLOW ARO TRP' O CHARMM -0.12 1.7 -0.12 1.4 'ALLOW PEP POL 1 4 VDW C5 DIPEPTIDE' O2L CHARMM -0.12 1.70 ? ? ? OB CHARMM -0.12 1.7 -0.12 1.4 'ALLOW PEP POL ARO ACETIC ACID CARBONYL O' OBL CHARMM -0.12 1.70 -0.12 1.4 ? OC CHARMM -0.12 1.7 ? ? 'ALLOW POL ION' OES CHARMM -0.1521 1.77 ? ? 'PARA_NA ON6' OH1 CHARMM -0.1521 1.77 ? ? 'ALLOW ALC ARO MEOH' OHL CHARMM -0.1521 1.77 ? ? ? OHS CHARMM -0.1521 1.77 ? ? 'PARA_NA ON5' OM CHARMM -0.12 1.7 ? ? 'ALLOW HEM 6-LIG CO O' ON1 CHARMM -0.12 1.7 ? ? ? ON1C CHARMM -0.12 1.7 ? ? ? ON2 CHARMM -0.1521 1.77 ? ? ? ON3 CHARMM -0.12 1.7 ? ? ? ON4 CHARMM -0.1521 1.77 ? ? ? ON5 CHARMM -0.1521 1.77 ? ? ? ON6 CHARMM -0.1521 1.77 ? ? ? OS CHARMM -0.1521 1.77 ? ? 'ALLOW ALC ARO' OSL CHARMM -0.1521 1.77 ? ? ? OT CHARMM -0.1521 1.7682 ? ? 'ALLOW WAT TIP3P O' P CHARMM -0.585 2.15 ? ? ? P2 CHARMM -0.585 2.15 ? ? 'NAD/PPI' PL CHARMM -0.585 2.15 ? ? ? S CHARMM -0.45 2.0 ? ? 'ALLOW SUL ION ETHYLMETHYLSULFIDE' SL CHARMM -0.47 2.1 ? ? 'METHYLSULFATE' SM CHARMM -0.38 1.975 ? ? 'ALLOW SUL ION DIMETHYLDISULPHIDE' SOD CHARMM -0.1 1.532 ? ? 'FROM BENOIT ROUX' SS CHARMM -0.47 2.2 ? ? 'ALLOW SUL METHYLTHIOLATE TO WATER' ZN CHARMM -0.25 1.09 ? ? 'ALLOW ION'