based on PARM99 ff11D1, Thole-Linear SL=2.5874 C 12.01 1.2955 2.5874 sp2 C carbonyl group C2 12.01 1.2955 2.5874 sp2 C CA 12.01 1.2955 2.5874 sp2 C pure aromatic (benzene) CB 12.01 1.2955 2.5874 sp2 aromatic C, 5&6 membered ring junction CC 12.01 1.2955 2.5874 sp2 aromatic C, 5 memb. ring HIS CD 12.01 1.2955 2.5874 sp2 C atom in the middle of: C=CD-CD=C CK 12.01 1.2955 2.5874 sp2 C 5 memb.ring in purines CM 12.01 1.2955 2.5874 sp2 C pyrimidines in pos. 5 & 6 CN 12.01 1.2955 2.5874 sp2 C aromatic 5&6 memb.ring junct.(TRP) CQ 12.01 1.2955 2.5874 sp2 C in 5 mem.ring of purines between 2 N CR 12.01 1.2955 2.5874 sp2 arom as CQ but in HIS CT 12.01 0.9399 2.5874 sp3 aliphatic C CV 12.01 1.2955 2.5874 sp2 arom. 5 memb.ring w/1 N and 1 H (HIS) CW 12.01 1.2955 2.5874 sp2 arom. 5 memb.ring w/1 N-H and 1 H (HIS) C* 12.01 1.2955 2.5874 sp2 arom. 5 memb.ring w/1 subst. (TRP) CY 12.01 1.3916 2.5874 nitrile C (Howard et al.JCC,16,243,1995) CZ 12.01 1.3916 2.5874 sp C (Howard et al.JCC,16,243,1995) C0 40.08 calcium H 1.008 0.4255 2.5874 H bonded to nitrogen atoms H0 1.008 0.4255 2.5874 for Gly only HC 1.008 0.4255 2.5874 H aliph. bond. to C without electrwd.group H1 1.008 0.4255 2.5874 H aliph. bond. to C with 1 electrwd. group H2 1.008 0.4255 2.5874 H aliph. bond. to C with 2 electrwd.groups H3 1.008 0.4255 2.5874 H aliph. bond. to C with 3 eletrwd.groups HA 1.008 0.4255 2.5874 H arom. bond. to C without elctrwd. groups H4 1.008 0.4255 2.5874 H arom. bond. to C with 1 electrwd. group H5 1.008 0.4255 2.5874 H arom.at C with 2 elctrwd. gr,+HCOO group HO 1.008 0.4255 2.5874 hydroxyl group HS 1.008 0.4255 2.5874 hydrogen bonded to sulphur (pol?) HW 1.008 0.1700 2.4410 H in POL3 water HP 1.008 0.4255 2.5874 H bonded to C next to positively charged gr HZ 1.008 0.4255 2.5874 H bond sp C (Howard et al.JCC,16,243,1995) F 19.00 0.4839 2.5874 fluorine Cl 35.45 2.3707 2.5874 chlorine IM 35.45 2.3707 2.5874 assumed to be Cl- (ion minus) Br 79.90 3.5016 2.5874 bromine I 126.9 5.5787 2.5874 iodine IB 131.0 'big ion w/ waters' for vacuum (Na+, 6H2O) MG 24.305 0.120 2.5874 magnesium N 14.01 0.9603 2.5874 sp2 nitrogen in amide groups NA 14.01 0.9603 2.5874 sp2 N in 5 memb.ring w/H atom (HIS) NB 14.01 0.9603 2.5874 sp2 N in 5 memb.ring w/LP (HIS,ADE,GUA) NC 14.01 0.9603 2.5874 sp2 N in 6 memb.ring w/LP (ADE,GUA) N2 14.01 0.9603 2.5874 sp2 N in amino groups N3 14.01 0.9603 2.5874 sp3 N for charged amino groups (Lys, etc) NT 14.01 0.9603 2.5874 sp3 N for amino groups amino groups N* 14.01 0.9603 2.5874 sp2 N NY 14.01 0.9603 2.5874 nitrile N (Howard et al.JCC,16,243,1995) O 16.00 0.6049 2.5874 carbonyl group oxygen O2 16.00 0.6049 2.5874 carboxyl and phosphate group oxygen OW 16.00 0.5280 2.4410 oxygen in POL3 water OH 16.00 0.6148 2.5874 oxygen in hydroxyl group OS 16.00 0.6148 2.5874 ether and ester oxygen P 30.97 1.7927 2.5874 phosphate,pol:JACS,112,8543,90,K.J.Miller S 32.06 3.1686 2.5874 S in disulfide linkage,pol:JPC,102,2399,98 SH 32.06 3.1686 2.5874 S in cystine S4 32.06 2.3149 2.5874 S CU 63.55 copper FE 55.00 iron Li 6.94 0.029 2.5874 lithium, ions pol:J.PhysC,11,1541,(1978) IP 22.99 0.250 2.5874 assumed to be Na+ (ion plus) Na 22.99 0.250 2.5874 Na+, ions pol:J.PhysC,11,1541,(1978) K 39.10 1.060 2.5874 potassium Rb 85.47 rubidium Cs 132.91 cesium Zn 65.4 Zn2+ LP 3.00 0.000 lone pair C H HO N NA NB NC N2 NT N2 N3 N* O OH OS P O2 OW-HW 320.0 1.0000 ! POL3, SPC/E water HW-HW 553.0 1.6330 POL3, SPC/E water C -C 310.0 1.525 Junmei et al, 1999 C -CA 469.0 1.409 JCC,7,(1986),230; (not used any more in TYR) C -CB 447.0 1.419 JCC,7,(1986),230; GUA C -CM 410.0 1.444 JCC,7,(1986),230; THY,URA C -CT 317.0 1.522 JCC,7,(1986),230; AA C -N 490.0 1.335 JCC,7,(1986),230; AA C -N* 424.0 1.383 JCC,7,(1986),230; CYT,URA C -NA 418.0 1.388 JCC,7,(1986),230; GUA.URA C -NC 457.0 1.358 JCC,7,(1986),230; CYT C -O 570.0 1.229 JCC,7,(1986),230; AA,CYT,GUA,THY,URA C -O2 656.0 1.250 JCC,7,(1986),230; GLU,ASP C -OH 450.0 1.364 JCC,7,(1986),230; (not used any more for TYR) C -OS 450.0 1.323 Junmei et al, 1999 C -H4 367.0 1.080 Junmei et al, 1999 C -H5 367.0 1.080 Junmei et al, 1999 CA-CA 469.0 1.400 JCC,7,(1986),230; BENZENE,PHE,TRP,TYR CA-CB 469.0 1.404 JCC,7,(1986),230; ADE,TRP CA-CM 427.0 1.433 JCC,7,(1986),230; CYT CA-CN 469.0 1.400 JCC,7,(1986),230; TRP CA-CT 317.0 1.510 JCC,7,(1986),230; PHE,TYR CA-HA 367.0 1.080 changed from 340. bsd on C6H6 nmodes; PHE,TRP,TYR CA-H4 367.0 1.080 changed from 340. bsd on C6H6 nmodes; no assigned CA-N2 481.0 1.340 JCC,7,(1986),230; ARG,CYT,GUA CA-NA 427.0 1.381 JCC,7,(1986),230; GUA CA-NC 483.0 1.339 JCC,7,(1986),230; ADE,CYT,GUA CA-OH 450.0 1.364 substituted for C-OH in tyr CB-CB 520.0 1.370 JCC,7,(1986),230; ADE,GUA CB-N* 436.0 1.374 JCC,7,(1986),230; ADE,GUA CB-NB 414.0 1.391 JCC,7,(1986),230; ADE,GUA CB-NC 461.0 1.354 JCC,7,(1986),230; ADE,GUA CD-HA 367.0 1.080 Junmei et al, 1999 CD-CD 469.0 1.400 Junmei et al, 1999 CD-CM 549.0 1.350 Junmei et al, 1999 CD-CT 317.0 1.510 Junmei et al, 1999 CK-H5 367.0 1.080 changed from 340. bsd on C6H6 nmodes; ADE,GUA CK-N* 440.0 1.371 JCC,7,(1986),230; ADE,GUA CK-NB 529.0 1.304 JCC,7,(1986),230; ADE,GUA CM-CM 549.0 1.350 JCC,7,(1986),230; CYT,THY,URA CM-CT 317.0 1.510 JCC,7,(1986),230; THY CM-HA 367.0 1.080 changed from 340. bsd on C6H6 nmodes; CYT,URA CM-H4 367.0 1.080 changed from 340. bsd on C6H6 nmodes; CYT,URA CM-H5 367.0 1.080 changed from 340. bsd on C6H6 nmodes; not assigned CM-N* 448.0 1.365 JCC,7,(1986),230; CYT,THY,URA CM-OS 480.0 1.240 Junmei et al, 1999 CQ-H5 367.0 1.080 changed from 340. bsd on C6H6 nmodes; ADE CQ-NC 502.0 1.324 JCC,7,(1986),230; ADE CT-CT 310.0 1.526 JCC,7,(1986),230; AA, SUGARS CT-HC 340.0 1.090 changed from 331 bsd on NMA nmodes; AA, SUGARS CT-H0 340.0 1.090 changed from 331 bsd on NMA nmodes; AA, RIBOSE CT-H1 340.0 1.090 changed from 331 bsd on NMA nmodes; AA, RIBOSE CT-H2 340.0 1.090 changed from 331 bsd on NMA nmodes; SUGARS CT-H3 340.0 1.090 changed from 331 bsd on NMA nmodes; not assigned CT-HP 340.0 1.090 changed from 331; AA-lysine, methyl ammonium cation CT-N* 337.0 1.475 JCC,7,(1986),230; ADE,CYT,GUA,THY,URA CT-N2 337.0 1.463 JCC,7,(1986),230; ARG CT-OH 320.0 1.410 JCC,7,(1986),230; SUGARS CT-OS 320.0 1.410 JCC,7,(1986),230; NUCLEIC ACIDS C*-HC 367.0 1.080 changed from 340. bsd on C6H6 nmodes, not needed AA C*-CB 388.0 1.459 JCC,7,(1986),230; TRP C*-CT 317.0 1.495 JCC,7,(1986),230; TRP C*-CW 546.0 1.352 JCC,7,(1986),230; TRP CB-CN 447.0 1.419 JCC,7,(1986),230; TRP CC-CT 317.0 1.504 JCC,7,(1986),230; HIS CC-CV 512.0 1.375 JCC,7,(1986),230; HIS(delta) CC-CW 518.0 1.371 JCC,7,(1986),230; HIS(epsilon) CC-NA 422.0 1.385 JCC,7,(1986),230; HIS CC-NB 410.0 1.394 JCC,7,(1986),230; HIS CN-NA 428.0 1.380 JCC,7,(1986),230; TRP CR-H5 367.0 1.080 changed from 340. bsd on C6H6 nmodes;HIS CR-NA 477.0 1.343 JCC,7,(1986),230; HIS CR-NB 488.0 1.335 JCC,7,(1986),230; HIS CT-N 337.0 1.449 JCC,7,(1986),230; AA CT-N3 367.0 1.471 JCC,7,(1986),230; LYS CT-NT 367.0 1.471 for neutral amines CT-S 227.0 1.810 changed from 222.0 based on dimethylS nmodes CT-SH 237.0 1.810 changed from 222.0 based on methanethiol nmodes CT-CY 400.0 1.458 Howard et al JCC.16,243,1995 CT-CZ 400.0 1.459 Howard et al JCC,16,243,1995 CV-H4 367.0 1.080 changed from 340. bsd on C6H6 nmodes; HIS CV-NB 410.0 1.394 JCC,7,(1986),230; HIS CW-H4 367.0 1.080 changed from 340. bsd on C6H6 nmodes;HIS(epsilon,+) CW-NA 427.0 1.381 JCC,7,(1986),230; HIS,TRP CY-NY 600.0 1.150 Howard et al JCC,16,243,1995 CZ-CZ 600.0 1.206 Howard et al JCC,16,243,1995 CZ-HZ 400.0 1.056 Howard et al JCC,16,243,1995 O2-P 525.0 1.480 JCC,7,(1986),230; NA PHOSPHATES OH-P 230.0 1.610 JCC,7,(1986),230; NA PHOSPHATES OS-P 230.0 1.610 JCC,7,(1986),230; NA PHOSPHATES H -N2 434.0 1.010 JCC,7,(1986),230; ADE,CYT,GUA,ARG H -N* 434.0 1.010 for plain unmethylated bases ADE,CYT,GUA,ARG H -NA 434.0 1.010 JCC,7,(1986),230; GUA,URA,HIS H -N 434.0 1.010 JCC,7,(1986),230; AA H -N3 434.0 1.010 JCC,7,(1986),230; LYS H -NT 434.0 1.010 for neutral amines HO-OH 553.0 0.960 JCC,7,(1986),230; SUGARS,SER,TYR HO-OS 553.0 0.960 JCC,7,(1986),230; NUCLEOTIDE ENDS HS-SH 274.0 1.336 JCC,7,(1986),230; CYS S -S 166.0 2.038 JCC,7,(1986),230; CYX (SCHERAGA) F -CT 367.0 1.380 JCC,13,(1992),963;CF4; R0=1.332 FOR CHF3 Cl-CT 232.0 1.766 6-31g* opt Br-CT 159.0 1.944 Junmei et al,99 I -CT 148.0 2.166 Junmei et al,99 F -CA 386.0 1.359 Junmei et al,99 Cl-CA 193.0 1.727 Junmei et al,99 I -CA 171.0 2.075 Junmei et al,99 Br-CA 172.0 1.890 Junmei et al,99 LP-O 600.0 0.200 or 0.35 LP-OH 600.0 0.200 or 0.35 LP-OS 600.0 0.200 or 0.35 LP-N3 600.0 0.200 or 0.35 LP-NT 600.0 0.200 or 0.35 LP-NB 600.0 0.200 or 0.35 histidines, nucleic acids LP-NC 600.0 0.200 or 0.35 nucleic acids LP-S 600.0 0.700 cys,cyx,met LP-SH 600.0 0.700 cys,cyx HW-OW-HW 100. 104.52 TIP3P water HW-HW-OW 0. 127.74 (found in crystallographic water with 3 bonds) C -C -O 80.0 120.00 Junmei et al, 1999 acrolein C -C -OH 80.0 120.00 Junmei et al, 1999 CA-C -CA 63.0 120.00 changed from 85.0 bsd on C6H6 nmodes; AA CA-C -OH 70.0 120.00 AA (not used in tyr) CB-C -NA 70.0 111.30 NA CB-C -O 80.0 128.80 CM-C -NA 70.0 114.10 CM-C -O 80.0 125.30 CT-C -O 80.0 120.40 CT-C -O2 70.0 117.00 CT-C -N 70.0 116.60 AA general CT-C -CT 63.0 117.00 Junmei et al, 1999 CT-C -OS 80.0 115.00 Junmei et al, 1999 CT-C -OH 80.0 110.00 Junmei et al, 1999 N*-C -NA 70.0 115.40 N*-C -NC 70.0 118.60 N*-C -O 80.0 120.90 NA-C -O 80.0 120.60 NC-C -O 80.0 122.50 N -C -O 80.0 122.90 AA general O -C -O 80.0 126.00 AA COO- terminal residues O -C -OH 80.0 120.00 (check with Junmei for: theta0:120.0?) O -C -OS 80.0 125.00 Junmei et al, 1999 O2-C -O2 80.0 126.00 AA GLU (SCH JPC 79,2379) H4-C -C 50.0 120.00 Junmei et al, 1999 H4-C -CM 50.0 115.00 Junmei et al, 1999 H4-C -CT 50.0 115.00 Junmei et al, 1999 H4-C -O 50.0 120.00 Junmei et al, 1999 H4-C -OH 50.0 120.00 Junmei et al, 1999 H5-C -N 50.0 120.00 Junmei et al, 1999 H5-C -O 50.0 119.00 Junmei et al, 1999 H5-C -OH 50.0 107.00 Junmei et al, 1999 H5-C -OS 50.0 107.00 Junmei et al, 1999 C -CA-CA 63.0 120.00 changed from 85.0 bsd on C6H6 nmodes C -CA-HA 50.0 120.00 AA (not used in tyr) CA-CA-CA 63.0 120.00 changed from 85.0 bsd on C6H6 nmodes CA-CA-CB 63.0 120.00 changed from 85.0 bsd on C6H6 nmodes CA-CA-CT 70.0 120.00 CA-CA-HA 50.0 120.00 CA-CA-H4 50.0 120.00 CA-CA-OH 70.0 120.00 replacement in tyr CA-CA-CN 63.0 120.00 changed from 85.0 bsd on C6H6 nmodes; AA trp CB-CA-HA 50.0 120.00 CB-CA-H4 50.0 120.00 CB-CA-N2 70.0 123.50 CB-CA-NC 70.0 117.30 CM-CA-N2 70.0 120.10 CM-CA-NC 70.0 121.50 CN-CA-HA 50.0 120.00 AA trp NA-CA-NC 70.0 123.30 N2-CA-NA 70.0 116.00 N2-CA-NC 70.0 119.30 N2-CA-N2 70.0 120.00 AA arg F -CA-CA 70.0 121.00 Junmei et al,99 Cl-CA-CA 70.0 118.80 Junmei et al,99 Br-CA-CA 70.0 118.80 Junmei et al,99 I -CA-CA 70.0 118.80 Junmei et al,99 C -CB-CB 63.0 119.20 changed from 85.0 bsd on C6H6 nmodes; NA gua C -CB-NB 70.0 130.00 CA-CB-CB 63.0 117.30 changed from 85.0 bsd on C6H6 nmodes; NA ade CA-CB-NB 70.0 132.40 CB-CB-N* 70.0 106.20 CB-CB-NB 70.0 110.40 CB-CB-NC 70.0 127.70 C*-CB-CA 63.0 134.90 changed from 85.0 bsd on C6H6 nmodes; AA trp C*-CB-CN 63.0 108.80 changed from 85.0 bsd on C6H6 nmodes; AA trp CA-CB-CN 63.0 116.20 changed from 85.0 bsd on C6H6 nmodes; AA trp N*-CB-NC 70.0 126.20 CD-CD-CM 63.0 120.00 Junmei et al, 1999 CD-CD-CT 70.0 120.00 Junmei et al, 1999 CM-CD-CT 70.0 120.00 Junmei et al, 1999 HA-CD-HA 35.0 119.00 Junmei et al, 1999 HA-CD-CD 50.0 120.00 Junmei et al, 1999 HA-CD-CM 50.0 120.00 Junmei et al, 1999 H5-CK-N* 50.0 123.05 H5-CK-NB 50.0 123.05 N*-CK-NB 70.0 113.90 C -CM-CM 63.0 120.70 changed from 85.0 bsd on C6H6 nmodes; NA thy C -CM-CT 70.0 119.70 C -CM-HA 50.0 119.70 C -CM-H4 50.0 119.70 CA-CM-CM 63.0 117.00 changed from 85.0 bsd on C6H6 nmodes; NA cyt CA-CM-HA 50.0 123.30 CA-CM-H4 50.0 123.30 CM-CM-CT 70.0 119.70 CM-CM-HA 50.0 119.70 CM-CM-H4 50.0 119.70 CM-CM-N* 70.0 121.20 CM-CM-OS 80.0 125.00 Junmei et al, 1999 H4-CM-N* 50.0 119.10 H4-CM-OS 50.0 113.00 Junmei et al, 1999 HA-CM-HA 35.0 120.00 Junmei et al, 1999 HA-CM-CD 50.0 120.00 Junmei et al, 1999 HA-CM-CT 50.0 120.00 Junmei et al, 1999 NC-CQ-NC 70.0 129.10 H5-CQ-NC 50.0 115.45 H0-CT-H0 35.0 109.50 H0-CT-N 50.0 109.50 AA general changed based on NMA nmodes C -CT-H0 50.0 109.50 AA general changed based on NMA nmodes H1-CT-H1 35.0 109.50 H1-CT-N* 50.0 109.50 changed based on NMA nmodes H1-CT-OH 50.0 109.50 changed based on NMA nmodes H1-CT-OS 50.0 109.50 changed based on NMA nmodes H1-CT-CM 50.0 109.50 Junmei et al, 1999 H1-CT-CY 50.0 110.00 Junmei et al, 1999 H1-CT-CZ 50.0 110.00 Junmei et al, 1999 H1-CT-N 50.0 109.50 AA general changed based on NMA nmodes H1-CT-S 50.0 109.50 AA cys changed based on NMA nmodes H1-CT-SH 50.0 109.50 AA cyx changed based on NMA nmodes H1-CT-N2 50.0 109.50 AA arg changed based on NMA nmodes H1-CT-NT 50.0 109.50 neutral amines H2-CT-H2 35.0 109.50 AA lys H2-CT-N* 50.0 109.50 changed based on NMA nmodes H2-CT-OS 50.0 109.50 changed based on NMA nmodes HP-CT-HP 35.0 109.50 AA lys, ch3nh4+ HP-CT-N3 50.0 109.50 AA lys, ch3nh3+, changed based on NMA nmodes HC-CT-HC 35.0 109.50 HC-CT-CM 50.0 109.50 changed based on NMA nmodes HC-CT-CD 50.0 109.50 Junmei et al, 1999 HC-CT-CZ 50.0 110.00 Junmei et al, 1999 C -CT-H1 50.0 109.50 AA general changed based on NMA nmodes C -CT-HP 50.0 109.50 AA zwitterion changed based on NMA nmodes C -CT-HC 50.0 109.50 AA gln changed based on NMA nmodes C -CT-N 63.0 110.10 AA general C -CT-N3 80.0 111.20 AA amino terminal residues C -CT-CT 63.0 111.10 AA general C -CT-OS 60.0 109.50 Junmei et al, 1999 CA-CT-HC 50.0 109.50 AA tyr changed based on NMA nmodes CC-CT-CT 63.0 113.10 AA his CC-CT-HC 50.0 109.50 AA his changed based on NMA nmodes CM-CT-CT 63.0 111.00 Junmei et al, 1999 (last change: Mar24,99) CM-CT-OS 50.0 109.50 Junmei et al, 1999 CT-CT-CT 40.0 109.50 CT-CT-HC 50.0 109.50 changed based on NMA nmodes CT-CT-H1 50.0 109.50 changed based on NMA nmodes CT-CT-H2 50.0 109.50 changed based on NMA nmodes CT-CT-HP 50.0 109.50 changed based on NMA nmodes CT-CT-N* 50.0 109.50 CT-CT-OH 50.0 109.50 CT-CT-OS 50.0 109.50 CT-CT-S 50.0 114.70 AA cyx (SCHERAGA JPC 79,1428) CT-CT-SH 50.0 108.60 AA cys CT-CT-CA 63.0 114.00 AA phe tyr (SCH JPC 79,2379) CT-CT-N2 80.0 111.20 AA arg (JCP 76, 1439) CT-CT-N 80.0 109.70 AA ala, general (JACS 94, 2657) CT-CT-N3 80.0 111.20 AA lys (JCP 76, 1439) CT-CT-NT 80.0 111.20 neutral amines CT-CT-CY 63.0 110.00 Junmei et al, 1999 CT-CT-CZ 63.0 110.00 Junmei et al, 1999 C*-CT-CT 63.0 115.60 AA trp C*-CT-HC 50.0 109.50 AA trp changed based on NMA nmodes OS-CT-OS 160.0 101.00 Junmei et al, 1999 OS-CT-CY 50.0 110.00 Junmei et al, 1999 OS-CT-CZ 50.0 110.00 Junmei et al, 1999 OS-CT-N* 50.0 109.50 F -CT-F 77.0 109.10 JCC,13,(1992),963; F -CT-H1 50.0 109.50 JCC,13,(1992),963; F -CT-CT 50.0 109.00 F -CT-H2 50.0 109.50 Cl-CT-CT 50.0 108.50 (6-31g* opt value) Cl-CT-H1 50.0 108.50 (6-31g* opt value) Br-CT-CT 50.0 108.00 Junmei et al 99 Br-CT-H1 50.0 106.50 Junmei et al 99 I -CT-CT 50.0 106.00 Junmei et al,99 CT-CC-NA 70.0 120.00 AA his CT-CC-CV 70.0 120.00 AA his CT-CC-NB 70.0 120.00 AA his CV-CC-NA 70.0 120.00 AA his CW-CC-NA 70.0 120.00 AA his CW-CC-NB 70.0 120.00 AA his CT-CC-CW 70.0 120.00 AA his H5-CR-NA 50.0 120.00 AA his H5-CR-NB 50.0 120.00 AA his NA-CR-NA 70.0 120.00 AA his NA-CR-NB 70.0 120.00 AA his CC-CV-H4 50.0 120.00 AA his CC-CV-NB 70.0 120.00 AA his H4-CV-NB 50.0 120.00 AA his CC-CW-H4 50.0 120.00 AA his CC-CW-NA 70.0 120.00 AA his C*-CW-H4 50.0 120.00 AA trp C*-CW-NA 70.0 108.70 AA trp H4-CW-NA 50.0 120.00 AA his CB-C*-CT 70.0 128.60 AA trp CB-C*-CW 63.0 106.40 changed from 85.0 bsd on C6H6 nmodes; AA trp CT-C*-CW 70.0 125.00 AA trp CA-CN-CB 63.0 122.70 changed from 85.0 bsd on C6H6 nmodes; AA trp CA-CN-NA 70.0 132.80 AA trp CB-CN-NA 70.0 104.40 AA trp CT-CY-NY 80.0 180.00 Junmei et al, 1999 CT-CZ-CZ 80.0 180.00 Junmei et al, 1999 CZ-CZ-HZ 50.0 180.00 Junmei et al, 1999 C -N -CT 50.0 121.90 AA general C -N -H 50.0 120.00 AA general, gln, asn,changed based on NMA nmodes CT-N -H 50.0 118.04 AA general, changed based on NMA nmodes CT-N -CT 50.0 118.00 AA pro (DETAR JACS 99,1232) H -N -H 35.0 120.00 ade,cyt,gua,gln,asn ** C -N*-CM 70.0 121.60 C -N*-CT 70.0 117.60 C -N*-H 50.0 119.20 changed based on NMA nmodes CB-N*-CK 70.0 105.40 CB-N*-CT 70.0 125.80 CB-N*-H 50.0 125.80 for unmethylated n.a. bases,chngd bsd NMA nmodes CK-N*-CT 70.0 128.80 CK-N*-H 50.0 128.80 for unmethylated n.a. bases,chngd bsd NMA nmodes CM-N*-CT 70.0 121.20 CM-N*-H 50.0 121.20 for unmethylated n.a. bases,chngd bsd NMA nmodes CA-N2-H 50.0 120.00 CA-N2-CT 50.0 123.20 AA arg CT-N2-H 50.0 118.40 AA arg H -N2-H 35.0 120.00 CT-N3-H 50.0 109.50 AA lys, changed based on NMA nmodes CT-N3-CT 50.0 109.50 AA pro/nt H -N3-H 35.0 109.50 AA lys, AA(end) CT-NT-H 50.0 109.50 neutral amines CT-NT-CT 50.0 109.50 neutral amines H -NT-H 35.0 109.50 neutral amines C -NA-C 70.0 126.40 C -NA-CA 70.0 125.20 C -NA-H 50.0 116.80 changed based on NMA nmodes CA-NA-H 50.0 118.00 changed based on NMA nmodes CC-NA-CR 70.0 120.00 AA his CC-NA-H 50.0 120.00 AA his, changed based on NMA nmodes CR-NA-CW 70.0 120.00 AA his CR-NA-H 50.0 120.00 AA his, changed based on NMA nmodes CW-NA-H 50.0 120.00 AA his, changed based on NMA nmodes CN-NA-CW 70.0 111.60 AA trp CN-NA-H 50.0 123.10 AA trp, changed based on NMA nmodes CB-NB-CK 70.0 103.80 CC-NB-CR 70.0 117.00 AA his CR-NB-CV 70.0 117.00 AA his C -NC-CA 70.0 120.50 CA-NC-CB 70.0 112.20 CA-NC-CQ 70.0 118.60 CB-NC-CQ 70.0 111.00 C -OH-HO 50.0 113.00 (not used in tyr anymore) CA-OH-HO 50.0 113.00 replacement in tyr CT-OH-HO 55.0 108.50 HO-OH-P 45.0 108.50 C -OS-CT 60.0 117.00 Junmei et al, 1999 CM-OS-CT 60.0 117.00 Junmei et al, 1999 CT-OS-CT 60.0 109.50 CT-OS-P 100.0 120.50 P -OS-P 100.0 120.50 O2-P -OH 45.0 108.23 O2-P -O2 140.0 119.90 O2-P -OS 100.0 108.23 OH-P -OS 45.0 102.60 OS-P -OS 45.0 102.60 CT-S -CT 62.0 98.90 AA met CT-S -S 68.0 103.70 AA cyx (SCHERAGA JPC 79,1428) CT-SH-HS 43.0 96.00 changed from 44.0 based on methanethiol nmodes HS-SH-HS 35.0 92.07 AA cys CB-NB-LP 150.0 126.0 NA CC-NB-LP 150.0 126.0 his,NA CK-NB-LP 150.0 126.0 NA CR-NB-LP 150.0 126.0 his,NA CV-NB-LP 150.0 126.0 his,NA C -NC-LP 150.0 120.0 NA CA-NC-LP 150.0 120.0 NA CB-NC-LP 150.0 120.0 NA CQ-NC-LP 150.0 120.0 NA CT-N3-LP 150.0 109.5 in neutral lysine H -N3-LP 150.0 109.5 in neutral lysine CT-NT-LP 150.0 109.5 H -NT-LP 150.0 109.5 C -O -LP 150.0 120.0 LP-O -LP 150.0 120.0 C -OH-LP 150.0 120.0 CT-OH-LP 150.0 109.5 HO-OH-LP 150.0 109.5 LP-OH-LP 150.0 109.5 C -OS-LP 150.0 109.5 CM-OS-LP 150.0 109.5 methyl vinyl ether CT-OS-LP 150.0 109.5 LP-OS-LP 150.0 109.5 CT-S -LP 150.0 90.0 cys,cyx,met CT-SH-LP 150.0 90.0 cys,cyx,met P -OS-LP 150.0 109.5 NA LP-S -LP 150.0 180.0 cys,cyx,met LP-SH-LP 150.0 180.0 cys,cyx,met HS-SH-LP 150.0 90.0 cys X -C -C -X 4 14.50 180.0 2. Junmei et al, 1999 X -C -CA-X 4 14.50 180.0 2. intrpol.bsd.on C6H6 X -C -CB-X 4 12.00 180.0 2. intrpol.bsd.on C6H6 X -C -CM-X 4 8.70 180.0 2. intrpol.bsd.on C6H6 X -C -CT-X 6 0.00 0.0 2. JCC,7,(1986),230 X -C -N -X 4 10.00 180.0 2. AA,NMA X -C -N*-X 4 5.80 180.0 2. JCC,7,(1986),230 X -C -NA-X 4 5.40 180.0 2. JCC,7,(1986),230 X -C -NC-X 2 8.00 180.0 2. JCC,7,(1986),230 X -C -O -X 4 11.20 180.0 2. Junmei et al, 1999 X -C -OH-X 2 4.60 180.0 2. Junmei et al, 1999 X -C -OS-X 2 5.40 180.0 2. Junmei et al, 1999 X -CA-CA-X 4 14.50 180.0 2. intrpol.bsd.on C6H6 X -CA-CB-X 4 14.00 180.0 2. intrpol.bsd.on C6H6 X -CA-CM-X 4 10.20 180.0 2. intrpol.bsd.on C6H6 X -CA-CN-X 4 14.50 180.0 2. reinterpolated 93' X -CA-CT-X 6 0.00 0.0 2. JCC,7,(1986),230 X -CA-N2-X 4 9.60 180.0 2. reinterpolated 93' X -CA-NA-X 4 6.00 180.0 2. JCC,7,(1986),230 X -CA-NC-X 2 9.60 180.0 2. JCC,7,(1986),230 X -CA-OH-X 2 1.80 180.0 2. Junmei et al, 99 X -CB-CB-X 4 21.80 180.0 2. intrpol.bsd.on C6H6 X -CB-CN-X 4 12.00 180.0 2. reinterpolated 93' X -CB-N*-X 4 6.60 180.0 2. JCC,7,(1986),230 X -CB-NB-X 2 5.10 180.0 2. JCC,7,(1986),230 X -CB-NC-X 2 8.30 180.0 2. JCC,7,(1986),230 X -CC-CT-X 6 0.00 0.0 2. JCC,7,(1986),230 X -CC-CV-X 4 20.60 180.0 2. intrpol.bsd.on C6H6 X -CC-CW-X 4 21.50 180.0 2. intrpol.bsd.on C6H6 X -CC-NA-X 4 5.60 180.0 2. JCC,7,(1986),230 X -CC-NB-X 2 4.80 180.0 2. JCC,7,(1986),230 X -CD-CD-X 4 4.00 180.0 2. Junmei et al, 1999 X -CD-CT-X 6 0.00 0.0 2. Junmei et al, 1999 X -CD-CM-X 4 26.60 180.0 2. Junmei et al, 1999 X -CK-N*-X 4 6.80 180.0 2. JCC,7,(1986),230 X -CK-NB-X 2 20.00 180.0 2. JCC,7,(1986),230 X -CM-CM-X 4 26.60 180.0 2. intrpol.bsd.on C6H6 X -CM-CT-X 6 0.00 0.0 3. JCC,7,(1986),230 X -CM-N*-X 4 7.40 180.0 2. JCC,7,(1986),230 X -CM-OS-X 2 2.10 180.0 2. Junmei et al, 1999 X -CN-NA-X 4 6.10 180.0 2. reinterpolated 93' X -CQ-NC-X 2 13.60 180.0 2. JCC,7,(1986),230 X -CT-CT-X 9 1.40 0.0 3. JCC,7,(1986),230 X -CT-CY-X 3 0.00 0.0 1. Junmei et al, 1999 X -CT-CZ-X 3 0.00 0.0 1. Junmei et al, 1999 X -CT-N -X 6 0.00 0.0 2. JCC,7,(1986),230 X -CT-N*-X 6 0.00 0.0 2. JCC,7,(1986),230 X -CT-N2-X 6 0.00 0.0 3. JCC,7,(1986),230 X -CT-NT-X 6 1.80 0.0 3. Junmei et al, 1999 X -CT-N3-X 9 1.40 0.0 3. JCC,7,(1986),230 X -CT-OH-X 3 0.50 0.0 3. JCC,7,(1986),230 X -CT-OS-X 3 1.15 0.0 3. JCC,7,(1986),230 X -CT-S -X 3 1.00 0.0 3. JCC,7,(1986),230 X -CT-SH-X 3 0.75 0.0 3. JCC,7,(1986),230 X -C*-CB-X 4 6.70 180.0 2. intrpol.bsd.onC6H6aa X -C*-CT-X 6 0.00 0.0 2. JCC,7,(1986),230 X -C*-CW-X 4 26.10 180.0 2. intrpol.bsd.on C6H6 X -CR-NA-X 4 9.30 180.0 2. JCC,7,(1986),230 X -CR-NB-X 2 10.00 180.0 2. JCC,7,(1986),230 X -CV-NB-X 2 4.80 180.0 2. JCC,7,(1986),230 X -CW-NA-X 4 6.00 180.0 2. JCC,7,(1986),230 X -OH-P -X 3 0.75 0.0 3. JCC,7,(1986),230 X -OS-P -X 3 0.75 0.0 3. JCC,7,(1986),230 N -CT-C -N 1 1.700 180.000 -1. N -CT-C -N 1 2.000 180.000 2. C -N -CT-C 1 0.850 180.000 -2. C -N -CT-C 1 0.800 0.000 1. CT-CT-N -C 1 0.50 180.0 -4. phi,psi,parm94 CT-CT-N -C 1 0.15 180.0 -3. phi,psi,parm94 CT-CT-N -C 1 0.00 0.0 -2. JCC,7,(1986),230 CT-CT-N -C 1 0.53 0.0 1. phi,psi,parm94 CT-CT-C -N 1 0.100 0.0 -4. phi,psi,parm94 CT-CT-C -N 1 0.07 0.0 2. phi,psi,parm94 H -N -C -O 1 2.50 180.0 -2. JCC,7,(1986),230 H -N -C -O 1 2.00 0.0 1. J.C.cistrans-NMA DE CT-S -S -CT 1 3.50 0.0 -2. JCC,7,(1986),230 CT-S -S -CT 1 0.60 0.0 3. JCC,7,(1986),230 OH-P -OS-CT 1 0.25 0.0 -3. JCC,7,(1986),230 OH-P -OS-CT 1 1.20 0.0 2. gg> ene.631g*/mp2 OS-P -OS-CT 1 0.25 0.0 -3. JCC,7,(1986),230 OS-P -OS-CT 1 1.20 0.0 2. gg> ene.631g*/mp2 H1-CT-C -O 1 0.80 0.0 -1. Junmei et al, 1999 H1-CT-C -O 1 0.00 0.0 -2. Explicit of wild card X-C-CT-X H1-CT-C -O 1 0.08 180.0 3. Junmei et al, 1999 HC-CT-C -O 1 0.80 0.0 -1. Junmei et al, 1999 HC-CT-C -O 1 0.00 0.0 -2. Explicit of wild card X-C-CT-X HC-CT-C -O 1 0.08 180.0 3. Junmei et al, 1999 HC-CT-CT-HC 1 0.15 0.0 3. Junmei et al, 1999 HC-CT-CT-CT 1 0.16 0.0 3. Junmei et al, 1999 HC-CT-CM-CM 1 0.38 180.0 -3. Junmei et al, 1999 HC-CT-CM-CM 1 1.15 0.0 1. Junmei et al, 1999 HO-OH-CT-CT 1 0.16 0.0 -3. Junmei et al, 1999 HO-OH-CT-CT 1 0.25 0.0 1. Junmei et al, 1999 HO-OH-C -O 1 2.30 180.0 -2. Junmei et al, 1999 HO-OH-C -O 1 0.00 0.0 1. Junmei et al, 2011, actyle acid density optimization CM-CM-C -O 1 2.175 180.0 -2. Junmei et al, 1999 CM-CM-C -O 1 0.30 0.0 3. Junmei et al, 1999 CT-CM-CM-CT 1 6.65 180.0 -2. Junmei et al, 1999 CT-CM-CM-CT 1 1.90 180.0 1. Junmei et al, 1999 CT-CT-CT-CT 1 0.18 0.0 -3. Junmei et al, 1999 CT-CT-CT-CT 1 0.25 180.0 -2. Junmei et al, 1999 CT-CT-CT-CT 1 0.20 180.0 1. Junmei et al, 1999 CT-CT-NT-CT 1 0.30 0.0 -3. Junmei et al, 1999 CT-CT-NT-CT 1 0.48 180.0 2. Junmei et al, 1999 CT-CT-OS-CT 1 0.383 0.0 -3. CT-CT-OS-CT 1 0.1 180.0 2. CT-CT-OS-C 1 0.383 0.0 -3. Junmei et al, 1999 CT-CT-OS-C 1 0.80 180.0 1. Junmei et al, 1999 CT-OS-CT-OS 1 0.10 0.0 -3. Junmei et al, 1999 CT-OS-CT-OS 1 0.85 180.0 -2. Junmei et al, 1999 CT-OS-CT-OS 1 1.35 180.0 1. Junmei et al, 1999 CT-OS-CT-N* 1 0.383 0.0 -3. parm98.dat, TC,PC,PAK CT-OS-CT-N* 1 0.65 0.0 2. Piotr et al. CT-CZ-CZ-HZ 1 0.00 0.0 1. Junmei et al, 1999 O -C -OS-CT 1 2.70 180.0 -2. Junmei et al, 1999 O -C -OS-CT 1 1.40 180.0 1. Junmei et al, 1999 OS-CT-N*-CK 1 0.00 000.0 -2. parm98, TC,PC,PAK OS-CT-N*-CK 1 2.50 0.0 1. parm98, TC,PC,PAK OS-CT-N*-CM 1 0.00 000.0 -2. parm98, TC,PC,PAK OS-CT-N*-CM 1 2.50 0.0 1. parm98, TC,PC,PAK OS-CT-CT-OS 1 0.144 0.0 -3. parm98, TC,PC,PAK OS-CT-CT-OS 1 1.175 0.0 2. Piotr et al. OS-CT-CT-OH 1 0.144 0.0 -3. parm98, TC,PC,PAK OS-CT-CT-OH 1 1.175 0.0 2. parm98, TC,PC,PAK OH-CT-CT-OH 1 0.144 0.0 -3. parm98, TC,PC,PAK OH-CT-CT-OH 1 1.175 0.0 2. parm98, TC,PC,PAK F -CT-CT-F 1 0.000 0.0 -3. JCC,7,(1986),230 F -CT-CT-F 1 1.20 180.0 1. Junmei et al, 1999 Cl-CT-CT-Cl 1 0.000 0.0 -3. JCC,7,(1986),230 Cl-CT-CT-Cl 1 0.45 180.0 1. Junmei et al, 1999 Br-CT-CT-Br 1 0.000 0.0 -3. JCC,7,(1986),230 Br-CT-CT-Br 1 0.00 180.0 1. Junmei et al, 1999 H1-CT-CT-OS 1 0.000 0.0 -3. JCC,7,(1986),230 H1-CT-CT-OS 1 0.25 0.0 1. Junmei et al, 1999 H1-CT-CT-OH 1 0.000 0.0 -3. JCC,7,(1986),230 H1-CT-CT-OH 1 0.25 0.0 1. Junmei et al, 1999 H1-CT-CT-F 1 0.000 0.0 -3. JCC,7,(1986),230 H1-CT-CT-F 1 0.19 0.0 1. Junmei et al, 1999 H1-CT-CT-Cl 1 0.000 0.0 -3. JCC,7,(1986),230 H1-CT-CT-Cl 1 0.25 0.0 1. Junmei et al, 1999 H1-CT-CT-Br 1 0.000 0.0 -3. JCC,7,(1986),230 H1-CT-CT-Br 1 0.55 0.0 1. Junmei et al, 1999 HC-CT-CT-OS 1 0.000 0.0 -3. JCC,7,(1986),230 HC-CT-CT-OS 1 0.25 0.0 1. Junmei et al, 1999 HC-CT-CT-OH 1 0.000 0.0 -3. JCC,7,(1986),230 HC-CT-CT-OH 1 0.25 0.0 1. Junmei et al, 1999 HC-CT-CT-F 1 0.000 0.0 -3. JCC,7,(1986),230 HC-CT-CT-F 1 0.19 0.0 1. Junmei et al, 1999 HC-CT-CT-Cl 1 0.000 0.0 -3. JCC,7,(1986),230 HC-CT-CT-Cl 1 0.25 0.0 1. Junmei et al, 1999 HC-CT-CT-Br 1 0.000 0.0 -3. JCC,7,(1986),230 HC-CT-CT-Br 1 0.55 0.0 1. Junmei et al, 1999 H1-CT-NT-LP 1 0.000 0.000 3. CT-CT-NT-LP 1 0.000 0.000 3. CT-C -N -LP 1 0.000 180.000 2. O -C -N -LP 1 0.000 180.000 2. H1-CT-OH-LP 1 0.000 0.000 3. CT-CT-OH-LP 1 0.000 0.000 3. H1-CT-OS-LP 1 0.000 0.000 3. H2-CT-OS-LP 1 0.000 0.000 3. CT-CT-OS-LP 1 0.000 0.000 3. CM-CM-OS-LP 1 0.000 180.000 2. HA-CM-OS-LP 1 0.000 180.000 2. H4-CM-OS-LP 1 0.000 180.000 2. X -X -C -O 10.5 180. 2. JCC,7,(1986),230 X -O2-C -O2 10.5 180. 2. JCC,7,(1986),230 X -X -N -H 1.0 180. 2. JCC,7,(1986),230 X -X -N2-H 1.0 180. 2. JCC,7,(1986),230 X -X -NA-H 1.0 180. 2. JCC,7,(1986),230 X -N2-CA-N2 10.5 180. 2. JCC,7,(1986),230 X -CT-N -CT 1.0 180. 2. JCC,7,(1986),230 X -X -CA-HA 1.1 180. 2. bsd.on C6H6 nmodes X -X -CW-H4 1.1 180. 2. X -X -CR-H5 1.1 180. 2. X -X -CV-H4 1.1 180. 2. X -X -CQ-H5 1.1 180. 2. X -X -CK-H5 1.1 180. 2. X -X -CM-H4 1.1 180. 2. X -X -CM-HA 1.1 180. 2. X -X -CA-H4 1.1 180. 2. bsd.on C6H6 nmodes X -X -CA-H5 1.1 180. 2. bsd.on C6H6 nmodes CB-CK-N*-CT 1.0 180. 2. C -CM-N*-CT 1.0 180. 2. dac guess, 9/94 C -CM-CM-CT 1.1 180. 2. CT-O -C -OH 10.5 180. 2. CT-CV-CC-NA 1.1 180. 2. CT-CW-CC-NB 1.1 180. 2. CT-CW-CC-NA 1.1 180. 2. CB-CT-C*-CW 1.1 180. 2. CA-CA-CA-CT 1.1 180. 2. C -CM-CM-CT 1.1 180. 2. dac guess, 9/94 CM-N2-CA-NC 1.1 180. 2. dac guess, 9/94 CB-N2-CA-NC 1.1 180. 2. dac, 10/94 N2-NA-CA-NC 1.1 180. 2. dac, 10/94 CA-CA-C -OH 1.1 180. 2. (not used in tyr!) CA-CA-CA-OH 1.1 180. 2. in tyr H5-O -C -OH 1.1 180. 2. Junmei et al.1999 H5-O -C -OS 1.1 180. 2. CM-CT-CM-HA 1.1 180. 2. Junmei et al.1999 Br-CA-CA-CA 1.1 180. 2. Junmei et al.1999 CM-H4-C -O 1.1 180. 2. Junmei et al.1999 C -CT-N -H 1.1 180. 2. Junmei et al.1999 C -CT-N -O 1.1 180. 2. Junmei et al.1999 HW OW 0000. 0000. 4. flag for fast water N NA N2 N* NC NB NY C* CA CB CC CD CK CM CN CQ CR CV CW CZ MOD4 RE H 0.9000 0.0008 Junmei optimization HO 0.6000 0.0000 Junmei optimization HS 0.6000 0.0157 Junmei optimization HC 1.3992 0.0326 Junmei optimization H0 1.2992 0.0326 Junmei optimization H1 1.2992 0.0326 Junmei optimization H2 1.1992 0.0326 Junmei optimization H3 1.0992 0.0326 Junmei optimization H4 1.5424 0.0052 Junmei optimization H5 1.4924 0.0052 Junmei optimization HA 1.5924 0.0052 Junmei optimization HP 0.9000 0.0008 Junmei optimization HZ 1.4590 0.0150 H bonded to sp C (Howard et al JCC 16) HW 0.0000 0.0000 TIP3P, POL3, SPC/E water models OW 1.7980 0.1560 POL3 water model O 1.6582 0.2146 Junmei optimization OH 1.7895 0.0752 Junmei optimization O2 1.4062 1.3962 Junmei optimization OS 1.7127 0.1385 Junmei optimization C 2.1034 0.0267 Junmei optimization C2 1.8446 0.1290 Junmei optimization CY 1.9295 0.1836 Junmei optimization CT 2.0242 0.0538 Junmei optimization C* 1.8738 0.1068 Junmei optimization N 1.8714 0.1312 Junmei optimization NT 1.9500 0.0450 Junmei optimization N3 1.9500 0.0450 Junmei optimization S 1.9980 0.2530 Junmei optimization SH 1.9980 0.2530 Junmei optimization P 2.1000 0.2000 JCC,7,(1986),230; IM 2.47 0.1 Cl- Smith & Dang, JCP 1994,100:5,3757 Li 1.1370 0.0183 Li+ Aqvist JPC 1990,94,8021. (adapted) IP 1.8680 0.00277 Na+ Aqvist JPC 1990,94,8021. (adapted) Na 1.8680 0.00277 Na+ Aqvist JPC 1990,94,8021. (adapted) K 2.6580 0.000328 K+ Aqvist JPC 1990,94,8021. (adapted) Rb 2.9560 0.00017 Rb+ Aqvist JPC 1990,94,8021. (adapted) Cs 3.3950 0.0000806 Cs+ Aqvist JPC 1990,94,8021. (adapted) MG 0.7926 0.8947 Mg2+ Aqvist JPC 1990,94,8021.(adapted) C0 1.7131 0.459789 Ca2+ Aqvist JPC 1990,94,8021.(adapted) Zn 1.10 0.0125 Zn2+, Merz,PAK, JACS,113,8262,(1991) F 1.75 0.061 Gough et al. JCC 13,(1992),963. Cl 1.948 0.265 Fox, JPCB,102,8070,(98),flex.mdl CHCl3 Br 2.22 0.320 Junmei(?) I 2.35 0.40 JCC,7,(1986),230; IB 5.0 0.1 solvated ion for vacuum approximation LP 0.00 0.0000 lone pair END #################################################### Polarizabilities: Mg2+ 0.120 F- 0.9743 additional parameters of LP H1-CT-NT-LP 1 0.000 0.000 3.000 CT-CT-NT-LP 1 0.000 0.000 3.000 CT-C -N -LP 1 0.000 180.000 2.000 O -C -N -LP 1 0.000 180.000 2.000 H1-CT-OH-LP 1 0.000 0.000 3.000 CT-CT-OH-LP 1 0.000 0.000 3.000 H1-CT-OS-LP 1 0.000 0.000 3.000 H2-CT-OS-LP 1 0.000 0.000 3.000 CT-CT-OS-LP 1 0.000 0.000 3.000 CM-CM-OS-LP 1 0.000 180.000 2.000 HA-CM-OS-LP 1 0.000 180.000 2.000 H4-CM-OS-LP 1 0.000 180.000 2.000