Mercurial > repos > marpiech > norwich_tools
diff tools/rdock/data/top_all22_prot_na.inp @ 0:bc03dbb6eb37 draft
planemo upload commit 781926e52355f7805db8d9a4ccafeff397b19aa4-dirty
| author | marpiech |
|---|---|
| date | Mon, 29 Aug 2016 03:38:13 -0400 |
| parents | |
| children |
line wrap: on
line diff
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/top_all22_prot_na.inp Mon Aug 29 03:38:13 2016 -0400 @@ -0,0 +1,124 @@ +*>>>>>>>>> Combined Residue Topology File for Proteins <<<<<<<<< +*>>>>>>>>>>>>>>>>>>>> and Nucleic Acids <<<<<<<<<<<<<<<<<<<<<<<< +*>>>>>>>>>>>>>>>>> Using All Hydrogens (ALLH) <<<<<<<<<<<<<<<<<< +*>>>>>>>>>>>>>>>>>>>>> January 1996 <<<<<<<<<<<<<<<<<<<<<<<<<<<< +*>>>>>>> Direct comments to Alexander D. MacKerell Jr. <<<<<<<<< +*>>>>>> 410-706-7442 or email: alex,mmiris.ab.umd.edu <<<<<<<<< +* These files are a beta release; additional parameter development +* and testing may lead to alteration of the contents. +* +* $Id: //depot/dev/client3/rdock/2013.1/data/top_all22_prot_na.inp#2 $ +* +* 30 Apr 1999 (D Morley, RiboTargets) +* Modified for RiboDock: +* Added hybridisation state tags to comment field +* Removed all but the MASS records (added element name) +* + 22 1 +MASS 1 H 1.00800 H ! polar H (RBT::SP3) +MASS 2 HC 1.00800 H ! N-ter H (RBT::SP3) +MASS 3 HA 1.00800 H ! nonpolar H (RBT::SP3) +MASS 4 HT 1.00800 H ! TIPS3P WATER HYDROGEN (RBT::SP3) +MASS 5 HP 1.00800 H ! aromatic H (RBT::SP3) +MASS 6 HB 1.00800 H ! backbone H (RBT::SP3) +MASS 7 HR1 1.00800 H ! his he1, (+) his HG,HD2 (RBT::SP3) +MASS 8 HR2 1.00800 H ! (+) his HE1 (RBT::SP3) +MASS 9 HR3 1.00800 H ! neutral his HG, HD2 (RBT::SP3) +MASS 10 HS 1.00800 H ! thiol hydrogen (RBT::SP3) +MASS 11 HA1 1.00800 H ! for alkene; RHC=CR (RBT::SP3) +MASS 12 HA2 1.00800 H ! for alkene; H2C=CR (RBT::SP3) +MASS 20 C 12.01100 C ! polar C (RBT::SP2) +MASS 21 CA 12.01100 C ! aromatic C (RBT::SP2) +MASS 22 CT1 12.01100 C ! aliphatic sp3 C for CH (RBT::SP3) +MASS 23 CT2 12.01100 C ! aliphatic sp3 C for CH2 (RBT::SP3) +MASS 24 CT3 12.01100 C ! aliphatic sp3 C for CH3 (RBT::SP3) +MASS 25 CPH1 12.01100 C ! his CG and CD2 carbons (RBT::SP2) +MASS 26 CPH2 12.01100 C ! his CE1 carbon (RBT::SP2) +MASS 27 CPT 12.01100 C ! trp C between rings (RBT::SP2) +MASS 28 CY 12.01100 C ! TRP C in pyrrole ring (RBT::SP2) +MASS 29 CP1 12.01100 C ! tetrahedral C (proline CA) (RBT::SP3) +MASS 30 CP2 12.01100 C ! tetrahedral C (proline CB/CG) (RBT::SP3) +MASS 31 CP3 12.01100 C ! tetrahedral C (proline CD) (RBT::SP3) +MASS 32 CC 12.01100 C ! carbonyl C for sidechains asn,asp,gln,glu (RBT::SP2) +MASS 33 CD 12.01100 C ! carbonyl C for none amides, asp,glu,cter (RBT::SP2) +MASS 34 CPA 12.01100 C ! heme alpha-C +MASS 35 CPB 12.01100 C ! heme beta-C +MASS 36 CPM 12.01100 C ! heme meso-C +MASS 37 CM 12.01100 C ! heme CO carbon (RBT::SP2) +MASS 38 CS 12.01100 C ! thiolate carbon +MASS 39 CE1 12.01100 C ! for alkene; RHC=CR +MASS 40 CE2 12.01100 C ! for alkene; H2C=CR +MASS 50 N 14.00700 N ! proline N (RBT::TRI) +MASS 51 NR1 14.00700 N ! neutral his protonated ring nitrogen (RBT::TRI) +MASS 52 NR2 14.00700 N ! neutral his unprotonated ring nitrogen (RBT::SP2) +MASS 53 NR3 14.00700 N ! charged his ring nitrogen (RBT::TRI) +MASS 54 NH1 14.00700 N ! peptide nitrogen (RBT::TRI) +MASS 55 NH2 14.00700 N ! amide nitrogen (RBT::TRI) +MASS 56 NH3 14.00700 N ! ammonium nitrogen (RBT::SP3) +MASS 57 NC2 14.00700 N ! guanidinium nitroogen (RBT::TRI) +MASS 58 NY 14.00700 N ! TRP N in pyrrole ring (RBT::TRI) +MASS 59 NP 14.00700 N ! Proline ring NH2+ (N-terminal) (RBT::SP3) +MASS 60 NPH 14.00700 N ! heme pyrrole N (RBT::TRI) +MASS 70 O 15.99900 O ! carbonyl oxygen (RBT::SP2) +MASS 71 OB 15.99900 O ! carbonyl oxygen in acetic acid (RBT::SP2) +MASS 72 OC 15.99900 O ! carboxylate oxygen (RBT::SP2) +MASS 73 OH1 15.99900 O ! hydroxyl oxygen (RBT::SP3) +MASS 74 OS 15.99940 O ! ester oxygen (RBT::SP3) +MASS 75 OT 15.99940 O ! TIPS3P WATER OXYGEN (RBT::SP3) +MASS 76 OM 15.99900 O ! heme CO/O2 oxygen (RBT::SP2) +MASS 81 S 32.06000 S ! sulphur (RBT::SP3) +MASS 82 SM 32.06000 S ! sulfur C-S-S-C type (RBT::SP3) +MASS 83 SS 32.06000 S ! thiolate sulfur +! +! nucleic acid section +!MASS 104 HT 1.008000 ! TIPS3P WATER HYDROGEN +MASS 106 HN1 1.008000 H ! Nucleic acid amine proton (RBT::SP3) +MASS 107 HN2 1.008000 H ! Nucleic acid ring nitrogen proton (RBT::SP3) +MASS 108 HN3 1.008000 H ! Nucleic acid aromatic carbon proton (RBT::SP3) +MASS 109 HN4 1.008000 H ! Nucleic acid phosphate hydroxyl proton (RBT::SP3) +MASS 110 HN5 1.008000 H ! Nucleic acid ribose hydroxyl proton (RBT::SP3) +MASS 111 HN6 1.008000 H ! Nucleic acid ribose aliphatic proton (RBT::SP3) +MASS 112 HN7 1.008000 H ! Nucleic acid proton (equivalent to protein HA) (RBT::SP3) +MASS 113 HN3B 1.008000 H ! NAD+ aromatic hydrogen (RBT::SP3) +MASS 128 CN1 12.011000 C ! Nucleic acid carbonyl carbon (RBT::SP2) +MASS 129 CN2 12.011000 C ! Nucleic acid aromatic carbon to amide (RBT::SP2) +MASS 130 CN3 12.011000 C ! Nucleic acid aromatic carbon (RBT::SP2) +MASS 131 CN4 12.011000 C ! Nucleic acid purine C8 and ADE C2 (RBT::SP2) +MASS 132 CN5 12.011000 C ! Nucleic acid purine C4 and C5 (RBT::SP2) +MASS 133 CN6 12.011000 C ! Nucleic acid sp3 ribose ring carbon (RBT::SP3) +MASS 134 CN6B 12.011000 C ! Nucleic acid sp3 ribose ring carbon, C1' (RBT::SP3) +MASS 135 CN6C 12.011000 C ! Nucleic acid sp3 deoxyribose ring carbon, C2' (RBT::SP3) +MASS 136 CN7 12.011000 C ! Nucleic acid carbon (equivalent to protein CT1) (RBT::SP3) +MASS 137 CN8 12.011000 C ! Nucleic acid carbon (equivalent to protein CT2) (RBT::SP3) +MASS 138 CN9 12.011000 C ! Nucleic acid carbon (equivalent to protein CT3) (RBT::SP3) +MASS 139 CN3A 12.011000 C ! NAD+ aromatic carbon (RBT::SP2) +MASS 140 CN3B 12.011000 C ! NAD+ aromatic carbon (RBT::SP2) +MASS 141 CN3C 12.011000 C ! NADH aromatic carbon (RBT::SP2) +MASS 142 CN3D 12.011000 C ! Nucleic acid aromatic carbon for 5MC (RBT::SP2) +MASS 143 CN1A 12.011000 C ! NAD+/NADH amide carbonyl carbon (RBT::SP2) +MASS 150 NN1 14.007000 N ! Nucleic acid amide nitrogen (RBT::TRI) +MASS 151 NN2 14.007000 N ! Nucleic acid protonated ring nitrogen (RBT::TRI) +MASS 152 NN2U 14.007000 N ! Nucleic acid protonated ring nitrogen, ura N3 (RBT::TRI) +MASS 153 NN2G 14.007000 N ! Nucleic acid protonated ring nitrogen, gua N1 (RBT::TRI) +MASS 154 NN3 14.007000 N ! Nucleic acid unprotonated ring nitrogen (RBT::SP2) +MASS 155 NN4 14.007000 N ! Nucleic acid purine N7 (RBT::SP2) +MASS 156 NN5 14.007000 N ! Nucleic acid sp2 amine nitrogen (RBT::TRI) +MASS 157 NN3A 14.007000 N ! Nucleic acid unprotonated ring nitrogen, ade N1 and N3 (RBT::SP2) +MASS 158 NN3I 14.007000 N ! Nucleic acid unprotonated ring nitrogen, inosine N3 (RBT::SP2) +!MASS 164 OT 15.999400 ! TIPS3P WATER OXYGEN +MASS 165 ON1 15.999400 O ! Nucleic acid carbonyl oxygen (RBT::SP2) +MASS 166 ON1C 15.999400 O ! Nucleic acid carbonyl oxygen, cyt O2 (RBT::SP2) +MASS 167 ON2 15.999400 O ! Nucleic acid phosphate ester oxygen (RBT::SP3) +MASS 168 ON3 15.999400 O ! Nucleic acid =O in phosphate (RBT::SP2) +MASS 169 ON4 15.999400 O ! Nucleic acid phosphate hydroxyl oxygen (RBT::SP3) +MASS 170 ON5 15.999400 O ! Nucleic acid ribose hydroxyl oxygen (RBT::SP3) +MASS 171 ON6 15.999400 O ! Nucleic acid ribose ring oxygen (RBT::SP3) +MASS 172 ON2b 15.999400 O ! Nucleic acid phosphate ester oxygen, tyr-phosphate (RBT::SP3) +MASS 182 P 30.974000 P ! phosphorus (RBT::SP2) +MASS 183 P2 30.974000 P ! pyrophosphate phosphorus +MASS 192 SOD 22.989770 Na ! Sodium Ion +MASS 193 MG 24.305000 Mg ! Magnesium Ion + +* 1 Nov 2002 (DM) Dummy atom type +MASS 666 DUM 0.00000 DU ! Dummy atom +!MASS 199 DUM 0.001 ! dummy atom