3 HA 1.00800 ; nonpolar H
4 HT 1.00800 ; TIPS3P WATER HYDROGEN
5 HP 1.00800 ; aromatic H
6 HB 1.00800 ; backbone H
7 HR1 1.00800 ; his he1, (+) his HG,HD2
8 HR2 1.00800 ; (+) his HE1
9 HR3 1.00800 ; neutral his HG, HD2
10 HS 1.00800 ; thiol hydrogen
11 HE1 1.00800 ; for alkene; RHC=CR
12 HE2 1.00800 ; for alkene; H2C=CR
13 HA1 1.00800 ; alkane, CH, new LJ params (see toppar_all22_prot_aliphatic_c27.str)
14 HA2 1.00800 ; alkane, CH2, new LJ params (see toppar_all22_prot_aliphatic_c27.str)
15 HA3 1.00800 ; alkane, CH3, new LJ params (see toppar_all22_prot_aliphatic_c27.str)
16 HF1 1.00800 ; Aliphatic H on fluorinated C (see toppar_all22_prot_fluoro_alkanes.str)
17 HF2 1.00800 ; Aliphatic H on fluorinated C (see toppar_all22_prot_fluoro_alkanes.str)
18 C 12.01100 ; carbonyl C, peptide backbone
19 CA 12.01100 ; aromatic C
20 CT1 12.01100 ; aliphatic sp3 C for CH
21 CT2 12.01100 ; aliphatic sp3 C for CH2
22 CT3 12.01100 ; aliphatic sp3 C for CH3
23 CPH1 12.01100 ; his CG and CD2 carbons
24 CPH2 12.01100 ; his CE1 carbon
25 CPT 12.01100 ; trp C between rings
26 CY 12.01100 ; TRP C in pyrrole ring
27 CP1 12.01100 ; tetrahedral C (proline CA)
28 CP2 12.01100 ; tetrahedral C (proline CB/CG)
29 CP3 12.01100 ; tetrahedral C (proline CD)
30 CC 12.01100 ; carbonyl C, asn,asp,gln,glu,cter,ct2
31 CD 12.01100 ; carbonyl C, pres aspp,glup,ct1
32 CPA 12.01100 ; heme alpha-C
33 CPB 12.01100 ; heme beta-C
34 CPM 12.01100 ; heme meso-C
35 CM 12.01100 ; heme CO carbon
36 CS 12.01100 ; thiolate carbon
37 CE1 12.01100 ; for alkene; RHC=CR
38 CE2 12.01100 ; for alkene; H2C=CR
39 CST 12.01100 ; CO2 carbon
40 CT 12.01100 ; aliphatic sp3 C, new LJ params, no hydrogens (see toppar_all22_prot_aliphatic_c27.str)
41 CT1x 12.01100 ; aliphatic sp3 C for CH, new LJ params (see toppar_all22_prot_aliphatic_c27.str)
42 CT2x 12.01100 ; aliphatic sp3 C for CH2, new LJ params (see toppar_all22_prot_aliphatic_c27.str)
43 CT3x 12.01100 ; aliphatic sp3 C for CH3, new LJ params (see toppar_all22_prot_aliphatic_c27.str)
44 CN 12.01100 ; C for cyano group (see toppar_all22_prot_pyridines.str)
45 CAP 12.01100 ; aromatic C for pyrimidines (see toppar_all22_prot_pyridines.str)
46 COA 12.01100 ; carbonyl C for pyrimidines (see toppar_all22_prot_pyridines.str)
47 C3 12.01100 ; cyclopropyl carbon
48 N 14.00700 ; proline N
49 NR1 14.00700 ; neutral his protonated ring nitrogen
50 NR2 14.00700 ; neutral his unprotonated ring nitrogen
51 NR3 14.00700 ; charged his ring nitrogen
52 NH1 14.00700 ; peptide nitrogen
53 NH2 14.00700 ; amide nitrogen
54 NH3 14.00700 ; ammonium nitrogen
55 NC2 14.00700 ; guanidinium nitroogen
56 NY 14.00700 ; TRP N in pyrrole ring
57 NP 14.00700 ; Proline ring NH2+ (N-terminal)
58 NPH 14.00700 ; heme pyrrole N
59 NC 14.00700 ; N for cyano group (see toppar_all22_prot_pyridines.str)
60 O 15.99900 ; carbonyl oxygen
61 OB 15.99900 ; carbonyl oxygen in acetic acid
62 OC 15.99900 ; carboxylate oxygen
63 OH1 15.99900 ; hydroxyl oxygen
64 OS 15.99940 ; ester oxygen
65 OT 15.99940 ; TIPS3P WATER OXYGEN
66 OM 15.99900 ; heme CO/O2 oxygen
67 OST 15.99900 ; CO2 oxygen
68 OCA 15.99900 ; carbonyl O for pyrimidines (see toppar_all22_prot_pyridines.str)
70 SM 32.06000 ; sulfur C-S-S-C type
71 SS 32.06000 ; thiolate sulfur
74 CF1 12.01100 ; monofluoromethyl (see toppar_all22_prot_fluoro_alkanes.str)
75 CF2 12.01100 ; difluoromethyl (see toppar_all22_prot_fluoro_alkanes.str)
76 CF3 12.01100 ; trifluoromethyl (see toppar_all22_prot_fluoro_alkanes.str)
77 FE 55.84700 ; heme iron 56
78 CLAL 35.45300 ; Chlorine Atom (see toppar_all22_prot_aldehydes.str)
79 FA 18.99800 ; aromatic flourine (see toppar_all22_prot_pyridines.str)
80 F1 18.99800 ; Fluorine, monofluoro (see toppar_all22_prot_fluoro_alkanes.str)
81 F2 18.99800 ; Fluorine, difluoro (see toppar_all22_prot_fluoro_alkanes.str)
82 F3 18.99800 ; Fluorine, trifluoro (see toppar_all22_prot_fluoro_alkanes.str)
83 DUM 0.00000 ; dummy atom
84 HL 1.008000 ; polar H (equivalent to protein H)
85 HCL 1.008000 ; charged H for PE (equivalent to protein HC)
86 HOL 1.008000 ; Nucleic acid phosphate hydroxyl proton
87 HAL1 1.008000 ; alphatic proton
88 HAL2 1.008000 ; alphatic proton
89 HAL3 1.008000 ; alphatic proton
90 HEL1 1.008000 ; for alkene; RHC=CR
91 HEL2 1.008000 ; for alkene; H2C=CR
92 CL 12.011000 ; carbonyl C (acetic acid/methyl acetate)
93 CTL1 12.011000 ; sp3 carbon with 1 H (-CH1-)
94 CTL2 12.011000 ; carbon of methylene group (-CH2-)
95 CTL3 12.011000 ; carbon of methyl group (-CH3)
96 CTL5 12.011000 ; carbon of methyl group (-CH3) for tetramethylammonium
97 CEL1 12.011000 ; for alkene; RHC=CR
98 CEL2 12.011000 ; for alkene; H2C=CR
99 NTL 14.007000 ; ammonium nitrogen
100 NH3L 14.007000 ; nitrogen phosphatidylethanolamine
101 OBL 15.999400 ; acetic acid carboxyl oxygen (e. to protein OB)
102 OCL 15.999400 ; acetate oxygen
103 OSL 15.999400 ; Nucleic acid phosphate ester oxygen
104 O2L 15.999400 ; Nucleic acid =O in phosphate or sulfate
105 OHL 15.999400 ; Nucleic acid phosphate hydroxyl oxygen
106 PL 30.974000 ; phosphorus
107 SL 32.060000 ; Sulfate sulfur
108 SOD 22.989770 ; Sodium Ion
109 MG 24.305000 ; Magnesium Ion
110 POT 39.102000 ; Potassium Ion! check masses
111 CES 132.900000 ; Cesium Ion
112 CAL 40.080000 ; Calcium Ion
113 CLA 35.450000 ; Chloride Ion
114 ZN 65.370000 ; zinc (II) cation
115 CC1A 12.01100 ; alkene conjugation
116 CC1B 12.01100 ; alkene conjugation
117 CC2 12.01100 ; alkene conjugation
118 NS1 14.00700 ; N for deprotonated Schiff's base
119 NS2 14.00700 ; N for protonated Schiff's base
128 MNH3 0.0000 ; vsite (rigid tetrahedrical NH3 group)
130 MCH3 0.0000 ; vsite (rigid CH3 group connected to carbons)
131 MCH3S 0.0000 ; vsite (rigid CH3 group connected to S)
132 MW 0.0 ; Dummy mass in rigid tyrosine rings
133 ; DNA and RNA section
134 P 30.974 ; Phosphorus ### For DNA
135 P2 30.974000 ; pyrophosphate phosphorus (see toppar_all27_na_nad_ppi.str) ### For DNA
136 P3 30.974000 ; protonated pyrophosphate phosphorus (see toppar_all27_na_nad_ppi.str) ### For DNA
137 HN1 1.008000 ; Nucleic acid amine proton ### For DNA
138 HN2 1.008000 ; Nucleic acid ring nitrogen proton ### For DNA
139 HN3 1.008000 ; Nucleic acid aromatic carbon proton ### For DNA
140 HN3B 1.008000 ; NAD+ aromatic hydrogen ### For DNA
141 HN3C 1.008000 ; Standard aromatic hydrogen (as in benzene) ### For DNA
142 HNP 1.008000 ; pure aromatic H ### For DNA
143 HN4 1.008000 ; Nucleic acid phosphate hydroxyl proton ### For DNA
144 HN5 1.008000 ; Nucleic acid ribose hydroxyl proton ### For DNA
145 HN6 1.008000 ; Nucleic acid ribose aliphatic proton ### For DNA
146 HN7 1.008000 ; Nucleic acid proton (equivalent to protein HA) ### For DNA
147 HN8 1.008000 ; Bound to CN8 in nucleic acids/model compounds ### For DNA
148 HN9 1.008000 ; Bound to CN9 in nucleic acids/model compounds ### For DNA
149 HNE1 1.008000 ; for alkene; RHC=CR (modified thy patch Sasha) ### For DNA
150 HNE2 1.008000 ; for alkene; H2C=CR (modified thy patch Sasha) ### For DNA
151 CN1 12.011000 ; Nucleic acid carbonyl carbon ### For DNA
152 CN1A 12.011000 ; NAD+/NADH amide carbonyl carbon ### For DNA
153 CN1T 12.011000 ; Nucleic acid carbonyl carbon (T/U C2) ### For DNA
154 CN2 12.011000 ; Nucleic acid aromatic carbon to amide ### For DNA
155 CN3 12.011000 ; Nucleic acid aromatic carbon ### For DNA
156 CN3A 12.011000 ; NAD+ aromatic carbon ### For DNA
157 CN3B 12.011000 ; NAD+ aromatic carbon ### For DNA
158 CN3C 12.011000 ; NADH aromatic carbon ### For DNA
159 CN3D 12.011000 ; Nucleic acid aromatic carbon for 5MC ### For DNA
160 CN3T 12.011000 ; Nucleic acid aromatic carbon, Thy C5 ### For DNA
161 CN4 12.011000 ; Nucleic acid purine C8 and ADE C2 ### For DNA
162 CN5 12.011000 ; Nucleic acid purine C4 and C5 ### For DNA
163 CN5G 12.011000 ; Nucleic acid guanine C5 ### For DNA
164 CN7 12.011000 ; Nucleic acid carbon (equivalent to protein CT1) ### For DNA
165 CN7B 12.011000 ; Nucleic acid aliphatic carbon for C1' ### For DNA
166 CN7C 12.011000 ; C2' in arabinose ### For DNA
167 CN7D 12.011000 ; C2' in nucleic acids fluorine derivatives ### For DNA
168 CN8 12.011000 ; Nucleic acid carbon (equivalent to protein CT2) ### For DNA
169 CN8B 12.011000 ; Nucleic acid carbon (equivalent to protein CT2) ### For DNA
170 CN9 12.011000 ; Nucleic acid carbon (equivalent to protein CT3) ### For DNA
171 CNE1 12.011000 ; for alkene; RHC=CR (modified thy patch Sasha) ### For DNA
172 CNE2 12.011000 ; for alkene; H2C=CR (modified thy patch Sasha) ### For DNA
173 CNA 12.011000 ; pure aromatic carbon ### For DNA
174 CNA2 12.011000 ; pure aromatic carbon bound to F ### For DNA
175 CN6 12.011000 ; carbocyclic sugar (see toppar_all27_na_carbocyclic.str) ### For DNA
176 CN7E 12.011000 ; carbocyclic sugar (see toppar_all27_na_carbocyclic.str) ### For DNA
177 NN1 14.007000 ; Nucleic acid amide nitrogen ### For DNA
178 NN1C 14.007000 ; Nucleic acid imino nitrogen (cyt taut Sasha) ### For DNA
179 NN2 14.007000 ; Nucleic acid protonated ring nitrogen ### For DNA
180 NN2B 14.007000 ; From NN2, for N9 in GUA different from ADE ### For DNA
181 NN2C 14.007000 ; Nucleic acid protonated ring nitrogen (cyt taut Sasha) ### For DNA
182 NN2U 14.007000 ; Nucleic acid protonated ring nitrogen, ura N3 ### For DNA
183 NN2G 14.007000 ; Nucleic acid protonated ring nitrogen, gua N1 ### For DNA
184 NN3 14.007000 ; Nucleic acid unprotonated ring nitrogen ### For DNA
185 NN3A 14.007000 ; Nucleic acid unprotonated ring nitrogen, ade N1 and N3 ### For DNA
186 NN3I 14.007000 ; Nucleic acid unprotonated ring nitrogen, inosine N3 ### For DNA
187 NN3G 14.007000 ; Nucleic acid unprotonated ring nitrogen, gua N3 ### For DNA
188 NN4 14.007000 ; Nucleic acid purine N7 ### For DNA
189 NN5 14.007000 ; Nucleic acid sp2 amine nitrogen ### For DNA
190 NN6 14.007000 ; Nucleic acid sp3 amine nitrogen (equiv to protein nh3) ### For DNA
191 ON1 15.999400 ; Nucleic acid carbonyl oxygen ### For DNA
192 ON1C 15.999400 ; Nucleic acid carbonyl oxygen, cyt O2 ### For DNA
193 ON2 15.999400 ; Nucleic acid phosphate ester oxygen ### For DNA
194 ON3 15.999400 ; Nucleic acid =O in phosphate ### For DNA
195 ON4 15.999400 ; Nucleic acid phosphate hydroxyl oxygen ### For DNA
196 ON5 15.999400 ; Nucleic acid ribose hydroxyl oxygen ### For DNA
197 ON6 15.999400 ; Nucleic acid deoxyribose ring oxygen ### For DNA
198 ON6B 15.999400 ; Nucleic acid ribose ring oxygen ### For DNA
199 ON2B 15.999400 ; Nucleic acid phosphate ester oxygen (pres tp1/tp2, toppar_tyr_ser_thr_phosphate.str) ### For DNA
200 FN1 18.998400 ; Fluorine for sugar derivatives (NF) ### For DNA
201 FNA 18.998400 ; Aromatic fluorine ### For DNA
202 CC1A 12.011000 ; alkene conjugation ### For DNA
203 CC1B 12.011000 ; alkene conjugation ### For DNA
204 CC2 12.011000 ; alkene conjugation ### For DNA
205 NS1 14.007000 ; N for deprotonated Schiff's base ### For DNA
206 NS2 14.007000 ; N for protonated Schiff's base ### For DNA
207 SP 32.060000 ; positive Sulphur, S-adenosylmethionine (SAM) ### For DNA
208 CPH1 12.011000 ; For imidazole model compound (NF)
209 CPH2 12.011000 ; For imidazole model compound (NF)
210 HR3 1.008000 ; For imidazole model compound (NF)
211 HR1 1.008000 ; For imidazole model compound (NF)
212 NR1 14.007000 ; For nitrogen in imidazol (NF)
213 NR2 14.007000 ; For nitrogen in imidazol (NF)