988 lines
53 KiB
Plaintext
988 lines
53 KiB
Plaintext
Modified Parm99.dat+RSM params for usage as an input file to make_simple.py
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DJ 12.01 0.616 ! sp2 C carbonyl group
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CA 12.01 0.360 sp2 C pure aromatic (benzene)
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CB 12.01 0.360 sp2 aromatic C, 5&6 membered ring junction
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CC 12.01 0.360 sp2 aromatic C, 5 memb. ring HIS
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CD 12.01 0.360 sp2 C atom in the middle of: C=CD-CD=C
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CK 12.01 0.360 sp2 C 5 memb.ring in purines
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CM 12.01 0.360 sp2 C pyrimidines in pos. 5 & 6
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CN 12.01 0.360 sp2 C aromatic 5&6 memb.ring junct.(TRP)
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CQ 12.01 0.360 sp2 C in 5 mem.ring of purines between 2 N
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CR 12.01 0.360 sp2 arom as CQ but in HIS
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CT 12.01 0.878 sp3 aliphatic C
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CV 12.01 0.360 sp2 arom. 5 memb.ring w/1 N and 1 H (HIS)
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CW 12.01 0.360 sp2 arom. 5 memb.ring w/1 N-H and 1 H (HIS)
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C* 12.01 0.360 sp2 arom. 5 memb.ring w/1 subst. (TRP)
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CY 12.01 0.360 nitrile C (Howard et al.JCC,16,243,1995)
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CZ 12.01 0.360 sp C (Howard et al.JCC,16,243,1995)
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A 1.008 0.161 H bonded to nitrogen atoms
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HC 1.008 0.135 H aliph. bond. to C without electrwd.group
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H1 1.008 0.135 H aliph. bond. to C with 1 electrwd. group
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H2 1.008 0.135 H aliph. bond. to C with 2 electrwd.groups
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H3 1.008 0.135 H aliph. bond. to C with 3 eletrwd.groups
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HA 1.008 0.167 H arom. bond. to C without elctrwd. groups
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H4 1.008 0.167 H arom. bond. to C with 1 electrwd. group
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H5 1.008 0.167 H arom.at C with 2 elctrwd. gr,+HCOO group
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HO 1.008 0.135 hydroxyl group
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HS 1.008 0.135 hydrogen bonded to sulphur (pol?)
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HW 1.008 0.135 H in TIP3P water
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HP 1.008 0.135 H bonded to C next to positively charged gr
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HZ 1.008 0.161 H bond sp C (Howard et al.JCC,16,243,1995)
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R1 19.00 0.320 fluorine
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Cl 35.45 1.910 chlorine (Applequist)
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Br 79.90 2.880 bromine (Applequist)
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R4 126.9 4.690 iodine (Applequist)
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JA 14.01 0.530 sp2 nitrogen in amide groups
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JN 14.01 0.530 sp2 negatively charge
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NA 14.01 0.530 sp2 N in 5 memb.ring w/H atom (HIS)
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NB 14.01 0.530 sp2 N in 5 memb.ring w/LP (HIS,ADE,GUA)
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NC 14.01 0.530 sp2 N in 6 memb.ring w/LP (ADE,GUA)
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N2 14.01 0.530 sp2 N in amino groups
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N3 14.01 0.530 sp3 N for charged amino groups (Lys, etc)
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NT 14.01 0.530 sp3 N for amino groups amino groups
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N* 14.01 0.530 sp2 N
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NY 14.01 0.530 nitrile N (Howard et al.JCC,16,243,1995)
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Q1 16.00 0.434 carbonyl group oxygen
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O2 16.00 0.434 carboxyl and phosphate group oxygen
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OW 16.00 0.465 oxygen in TIP3P water
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OH 16.00 0.465 oxygen in hydroxyl group
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OS 16.00 0.465 ether and ester oxygen
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T2 32.06 2.900 S in disulfide linkage,pol:JPC,102,2399,98
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SH 32.06 2.900 S in cystine
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SO 32.06 2.900 S in sulfate, sulfonamide (WLD)
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SX 32.06 2.900 sulphur in benzothiazole ring
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CF 12.01 sp2 aromatic C, 5 memb. ring furan (RSM)
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CX 12.01 general sp2 carbon (RSM)
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NX 14.01 sp2 N (RSM)
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C H HO N NA NB NC N2 NT N2 N3 N* O OH OS P O2
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OW-HW 553.0 0.9572 ! TIP3P water
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HW-HW 553.0 1.5136 TIP3P water
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C -C 310.0 1.525 Junmei et al, 1999
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C -CA 469.0 1.409 JCC,7,(1986),230; (not used any more in TYR)
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C -CB 447.0 1.419 JCC,7,(1986),230; GUA
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C -CM 410.0 1.444 JCC,7,(1986),230; THY,URA
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C -CT 317.0 1.522 JCC,7,(1986),230; AA
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C -N 490.0 1.335 JCC,7,(1986),230; AA
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C -N* 424.0 1.383 JCC,7,(1986),230; CYT,URA
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C -NA 418.0 1.388 JCC,7,(1986),230; GUA.URA
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C -NC 457.0 1.358 JCC,7,(1986),230; CYT
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C -O 570.0 1.229 JCC,7,(1986),230; AA,CYT,GUA,THY,URA
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C -O2 656.0 1.250 JCC,7,(1986),230; GLU,ASP
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C -OH 450.0 1.364 JCC,7,(1986),230; (not used any more for TYR)
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C -OS 450.0 1.323 Junmei et al, 1999
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C -H4 367.0 1.080 Junmei et al, 1999
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C -H5 367.0 1.080 Junmei et al, 1999
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CA-CA 469.0 1.400 JCC,7,(1986),230; BENZENE,PHE,TRP,TYR
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CA-CB 469.0 1.404 JCC,7,(1986),230; ADE,TRP
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CA-CM 427.0 1.433 JCC,7,(1986),230; CYT
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CA-CN 469.0 1.400 JCC,7,(1986),230; TRP
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CA-CT 317.0 1.510 JCC,7,(1986),230; PHE,TYR
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CA-HA 367.0 1.080 changed from 340. bsd on C6H6 nmodes; PHE,TRP,TYR
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CA-H4 367.0 1.080 changed from 340. bsd on C6H6 nmodes; no assigned
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CA-N2 481.0 1.340 JCC,7,(1986),230; ARG,CYT,GUA
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CA-NA 427.0 1.381 JCC,7,(1986),230; GUA
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CA-NC 483.0 1.339 JCC,7,(1986),230; ADE,CYT,GUA
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CA-OH 450.0 1.364 substituted for C-OH in tyr
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CB-CB 520.0 1.370 JCC,7,(1986),230; ADE,GUA
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CB-N* 436.0 1.374 JCC,7,(1986),230; ADE,GUA
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CB-NB 414.0 1.391 JCC,7,(1986),230; ADE,GUA
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CB-NC 461.0 1.354 JCC,7,(1986),230; ADE,GUA
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CD-HA 367.0 1.080 Junmei et al, 1999
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CD-CD 469.0 1.400 Junmei et al, 1999
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CD-CM 549.0 1.350 Junmei et al, 1999
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CD-CT 317.0 1.510 Junmei et al, 1999
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CK-H5 367.0 1.080 changed from 340. bsd on C6H6 nmodes; ADE,GUA
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CK-N* 440.0 1.371 JCC,7,(1986),230; ADE,GUA
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CK-NB 529.0 1.304 JCC,7,(1986),230; ADE,GUA
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CM-CM 549.0 1.350 JCC,7,(1986),230; CYT,THY,URA
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CM-CT 317.0 1.510 JCC,7,(1986),230; THY
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CM-HA 367.0 1.080 changed from 340. bsd on C6H6 nmodes; CYT,URA
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CM-H4 367.0 1.080 changed from 340. bsd on C6H6 nmodes; CYT,URA
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CM-H5 367.0 1.080 changed from 340. bsd on C6H6 nmodes; not assigned
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CM-N* 448.0 1.365 JCC,7,(1986),230; CYT,THY,URA
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CM-OS 480.0 1.240 Junmei et al, 1999
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CQ-H5 367.0 1.080 changed from 340. bsd on C6H6 nmodes; ADE
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CQ-NC 502.0 1.324 JCC,7,(1986),230; ADE
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CT-CT 310.0 1.526 JCC,7,(1986),230; AA, SUGARS
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CT-HC 340.0 1.090 changed from 331 bsd on NMA nmodes; AA, SUGARS
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CT-H1 340.0 1.090 changed from 331 bsd on NMA nmodes; AA, RIBOSE
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CT-H2 340.0 1.090 changed from 331 bsd on NMA nmodes; SUGARS
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CT-H3 340.0 1.090 changed from 331 bsd on NMA nmodes; not assigned
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CT-HP 340.0 1.090 changed from 331; AA-lysine, methyl ammonium cation
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CT-N* 337.0 1.475 JCC,7,(1986),230; ADE,CYT,GUA,THY,URA
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CT-N2 337.0 1.463 JCC,7,(1986),230; ARG
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CT-OH 320.0 1.410 JCC,7,(1986),230; SUGARS
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CT-OS 320.0 1.410 JCC,7,(1986),230; NUCLEIC ACIDS
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C*-HC 367.0 1.080 changed from 340. bsd on C6H6 nmodes, not needed AA
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C*-CB 388.0 1.459 JCC,7,(1986),230; TRP
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C*-CT 317.0 1.495 JCC,7,(1986),230; TRP
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C*-CW 546.0 1.352 JCC,7,(1986),230; TRP
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CB-CN 447.0 1.419 JCC,7,(1986),230; TRP
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CC-CT 317.0 1.504 JCC,7,(1986),230; HIS
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CC-CV 512.0 1.375 JCC,7,(1986),230; HIS(delta)
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CC-CW 518.0 1.371 JCC,7,(1986),230; HIS(epsilon)
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CC-NA 422.0 1.385 JCC,7,(1986),230; HIS
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CC-NB 410.0 1.394 JCC,7,(1986),230; HIS
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CN-NA 428.0 1.380 JCC,7,(1986),230; TRP
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CR-H5 367.0 1.080 changed from 340. bsd on C6H6 nmodes;HIS
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CR-NA 477.0 1.343 JCC,7,(1986),230; HIS
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CR-NB 488.0 1.335 JCC,7,(1986),230; HIS
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CT-N 337.0 1.449 JCC,7,(1986),230; AA
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CT-N3 367.0 1.471 JCC,7,(1986),230; LYS
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CT-NT 367.0 1.471 for neutral amines
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CT-S 227.0 1.810 changed from 222.0 based on dimethylS nmodes
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CT-SH 237.0 1.810 changed from 222.0 based on methanethiol nmodes
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CT-CY 400.0 1.458 Howard et al JCC.16,243,1995
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CT-CZ 400.0 1.459 Howard et al JCC,16,243,1995
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CV-H4 367.0 1.080 changed from 340. bsd on C6H6 nmodes; HIS
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CV-NB 410.0 1.394 JCC,7,(1986),230; HIS
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CW-H4 367.0 1.080 changed from 340. bsd on C6H6 nmodes;HIS(epsilon,+)
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CW-NA 427.0 1.381 JCC,7,(1986),230; HIS,TRP
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CY-NY 600.0 1.150 Howard et al JCC,16,243,1995
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CZ-CZ 600.0 1.206 Howard et al JCC,16,243,1995
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CZ-HZ 400.0 1.056 Howard et al JCC,16,243,1995
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H -N2 434.0 1.010 JCC,7,(1986),230; ADE,CYT,GUA,ARG
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H -N* 434.0 1.010 for plain unmethylated bases ADE,CYT,GUA,ARG
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H -NA 434.0 1.010 JCC,7,(1986),230; GUA,URA,HIS
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H -N 434.0 1.010 JCC,7,(1986),230; AA
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H -N3 434.0 1.010 JCC,7,(1986),230; LYS
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H -NT 434.0 1.010 for neutral amines
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HO-OH 553.0 0.960 JCC,7,(1986),230; SUGARS,SER,TYR
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HO-OS 553.0 0.960 JCC,7,(1986),230; NUCLEOTIDE ENDS
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HS-SH 274.0 1.336 JCC,7,(1986),230; CYS
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S -S 166.0 2.038 JCC,7,(1986),230; CYX (SCHERAGA)
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F -CT 367.0 1.380 JCC,13,(1992),963;CF4; R0=1.332 FOR CHF3
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Cl-CT 232.0 1.766 6-31g* opt
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Br-CT 159.0 1.944 Junmei et al,99
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I -CT 148.0 2.166 Junmei et al,99
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F -CA 386.0 1.359 Junmei et al,99
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Cl-CA 193.0 1.727 Junmei et al,99
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I -CA 171.0 2.075 Junmei et al,99
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Br-CA 172.0 1.890 Junmei et al,99
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O -SO 525.0 1.430 RSM, based on Xray analysis, WLD O2->O
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C -C 469.0 1.500 RSM, based on CSD analysis
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CA-CY 469.0 1.440 RSM, based on CSD analysis
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CA-CX 469.0 1.400 RSM, based on CA-CA
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CA-Cl 427.0 1.720 RSM, based on CSD analysis
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CA-N 427.0 1.412 RSM, based on CSD analysis
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C -N2 481.0 1.340 RSM, based on CA-N2
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CA-N* 424.0 1.366 RSM, based on para-anilino pyridine (protonated)
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CA-NX 428.0 1.391 RSM, based on Xray analysis
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CA-SO 427.0 1.761 RSM, based on Xray analysis
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CA-SX 427.0 1.732 RSM, based on Xray analysis
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CR-S 367.0 1.715 RSM, from xray analysis
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CT-CX 317.0 1.499 RSM, based on Xray analysis
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CT-CY 317.0 1.474 RSM, based on CSD analysis
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CT-NA 337.0 1.475 RSM, adapted from CT-N*
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CW-S 367.0 1.715 RSM, from xray analysis
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CX-NA 418.0 1.434 RSM, based on Xray analysis
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CX-NX 428.0 1.298 RSM, based on Xray analysis
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CX-SX 227.0 1.747 RSM, based on Xray analysis
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CY-CY 469.0 1.188 RSM, based on CSD analysis
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N3-SO 230.0 1.615 RSM, based on Xray analysis
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O2-SO 525.0 1.430 RSM, based on Xray analysis
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CT-P 230.0 1.825 RSM, based on Xray analysis
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C*-C* 515.0 1.421 RSM, estimated from Xray data
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C*-CF 515.0 1.332 RSM, estimated from Xray data
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C*-H4 367.0 1.071 RSM, estimated
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CC-O 570.0 1.229 RSM, adapted from C-O
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CC-OH 410.0 1.330 RSM, estimated from 6-31G*
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CC-OS 410.0 1.370 RSM, estimated from 6-31G*
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CF-CT 317.0 1.495 RSM, based on Xray data
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CF-CY 428.0 1.425 RSM, based on Xray data
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CF-OS 428.0 1.369 RSM, based on Xray data
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CN-CN 447.0 1.371 RSM, based on Xray data
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CN-NB 428.0 1.407 RSM, based on xray
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CN-OS 428.0 1.390 RSM, based on xray data (fc from CN-NA)
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CR-CT 317.0 1.495 RSM, based on C*-CT
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CR-N2 410.0 1.360 RSM, estimated from 6-31G*
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CR-OS 410.0 1.360 RSM, estimated from 6-31G*
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CW-HC 367.0 1.080 RSM, based on CW-H4
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CW-CT 317.0 1.487 RSM, based on xray data (fc from C*-CT)
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CW-NB 410.0 1.400 RSM, estimated from 6-31G*
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CW-OS 427.0 1.387 RSM, based on xray data
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HW-OW-HW 100. 104.52 TIP3P water
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HW-HW-OW 0. 127.74 (found in crystallographic water with 3 bonds)
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C -C -O 80.0 120.00 Junmei et al, 1999 acrolein
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C -C -OH 80.0 120.00 Junmei et al, 1999
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CA-C -CA 63.0 120.00 changed from 85.0 bsd on C6H6 nmodes; AA
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CA-C -OH 70.0 120.00 AA (not used in tyr)
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CB-C -NA 70.0 111.30 NA
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CB-C -O 80.0 128.80
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CM-C -NA 70.0 114.10
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CM-C -O 80.0 125.30
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CT-C -O 80.0 120.40
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CT-C -O2 70.0 117.00
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CT-C -N 70.0 116.60 AA general
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CT-C -CT 63.0 117.00 Junmei et al, 1999
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CT-C -OS 80.0 115.00 Junmei et al, 1999
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CT-C -OH 80.0 110.00 Junmei et al, 1999
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N*-C -NA 70.0 115.40
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N*-C -NC 70.0 118.60
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N*-C -O 80.0 120.90
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NA-C -O 80.0 120.60
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NC-C -O 80.0 122.50
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N -C -O 80.0 122.90 AA general
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O -C -O 80.0 126.00 AA COO- terminal residues
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O -C -OH 80.0 120.00 (check with Junmei for: theta0:120.0?)
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O -C -OS 80.0 125.00 Junmei et al, 1999
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O2-C -O2 80.0 126.00 AA GLU (SCH JPC 79,2379)
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H4-C -C 50.0 120.00 Junmei et al, 1999
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H4-C -CA 50.0 120.00 WLD from (H4-C -C)
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H4-C -CM 50.0 115.00 Junmei et al, 1999
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H4-C -CT 50.0 115.00 Junmei et al, 1999
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H4-C -O 50.0 120.00 Junmei et al, 1999
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H4-C -OH 50.0 120.00 Junmei et al, 1999
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H5-C -N 50.0 120.00 Junmei et al, 1999
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H5-C -O 50.0 119.00 Junmei et al, 1999
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H5-C -OH 50.0 107.00 Junmei et al, 1999
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H5-C -OS 50.0 107.00 Junmei et al, 1999
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C -CA-CA 63.0 120.00 changed from 85.0 bsd on C6H6 nmodes
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C -CA-HA 50.0 120.00 AA (not used in tyr)
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CA-CA-CA 63.0 120.00 changed from 85.0 bsd on C6H6 nmodes
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CA-CA-CB 63.0 120.00 changed from 85.0 bsd on C6H6 nmodes
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CA-CA-CT 70.0 120.00
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CA-C -CT 70.0 120.00 WLD from CA-CA-CT
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CA-CA-HA 50.0 120.00
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CA-CA-H4 50.0 120.00
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CA-CA-OH 70.0 120.00 replacement in tyr
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CA-CA-CN 63.0 120.00 changed from 85.0 bsd on C6H6 nmodes; AA trp
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CB-CA-HA 50.0 120.00
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CB-CA-H4 50.0 120.00
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CB-CA-N2 70.0 123.50
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CB-CA-NC 70.0 117.30
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CM-CA-N2 70.0 120.10
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CM-CA-NC 70.0 121.50
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CN-CA-HA 50.0 120.00 AA trp
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NA-CA-NC 70.0 123.30
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N2-CA-NA 70.0 116.00
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N2-CA-NC 70.0 119.30
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N2-CA-N2 70.0 120.00 AA arg
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F -CA-CA 70.0 121.00 Junmei et al,99
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Cl-CA-CA 70.0 118.80 Junmei et al,99
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Br-CA-CA 70.0 118.80 Junmei et al,99
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I -CA-CA 70.0 118.80 Junmei et al,99
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C -CB-CB 63.0 119.20 changed from 85.0 bsd on C6H6 nmodes; NA gua
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C -CB-NB 70.0 130.00
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CA-CB-CB 63.0 117.30 changed from 85.0 bsd on C6H6 nmodes; NA ade
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CA-CB-NB 70.0 132.40
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CB-CB-N* 70.0 106.20
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CB-CB-NB 70.0 110.40
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CB-CB-NC 70.0 127.70
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C*-CB-CA 63.0 134.90 changed from 85.0 bsd on C6H6 nmodes; AA trp
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C*-CB-CN 63.0 108.80 changed from 85.0 bsd on C6H6 nmodes; AA trp
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CA-CB-CN 63.0 116.20 changed from 85.0 bsd on C6H6 nmodes; AA trp
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N*-CB-NC 70.0 126.20
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CD-CD-CM 63.0 120.00 Junmei et al, 1999
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CD-CD-CT 70.0 120.00 Junmei et al, 1999
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CM-CD-CT 70.0 120.00 Junmei et al, 1999
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HA-CD-HA 35.0 119.00 Junmei et al, 1999
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HA-CD-CD 50.0 120.00 Junmei et al, 1999
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HA-CD-CM 50.0 120.00 Junmei et al, 1999
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H5-CK-N* 50.0 123.05
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H5-CK-NB 50.0 123.05
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N*-CK-NB 70.0 113.90
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C -CM-CM 63.0 120.70 changed from 85.0 bsd on C6H6 nmodes; NA thy
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C -CM-CT 70.0 119.70
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C -CM-HA 50.0 119.70
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C -CM-H4 50.0 119.70
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CA-CM-CM 63.0 117.00 changed from 85.0 bsd on C6H6 nmodes; NA cyt
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CA-CM-HA 50.0 123.30
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CA-CM-H4 50.0 123.30
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CM-CM-CT 70.0 119.70
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CM-CM-HA 50.0 119.70
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CM-CM-H4 50.0 119.70
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CM-CM-N* 70.0 121.20
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CM-CM-OS 80.0 125.00 Junmei et al, 1999
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H4-CM-N* 50.0 119.10
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H4-CM-OS 50.0 113.00 Junmei et al, 1999
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HA-CM-HA 35.0 120.00 Junmei et al, 1999
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HA-CM-CD 50.0 120.00 Junmei et al, 1999
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HA-CM-CT 50.0 120.00 Junmei et al, 1999
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NC-CQ-NC 70.0 129.10
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H5-CQ-NC 50.0 115.45
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|
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
|
|
C -CT-OH 60.0 109.50 WLD from C -CT-OH
|
|
CA-CT-HC 50.0 109.50 AA tyr changed based on NMA nmodes
|
|
CA-CT-H1 50.0 109.50 WLD from CA-CT-H1
|
|
CA-CT-N 80.0 109.70 WLD from CT-CT-N
|
|
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)
|
|
OH-CT-S 50.0 114.70 WLD from CT-CT-S
|
|
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-CZ 50.0 110.00 Junmei et al, 1999
|
|
OS-CT-CY 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-CA 50.0 114.00 WLD est. from CT-CT-CA
|
|
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)
|
|
Cl-CT-CA 50.0 113.50 WLD guess
|
|
Br-CT-CT 50.0 108.00 Junmei et al 99
|
|
Br-CT-CA 50.0 113.00 WLD guess
|
|
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
|
|
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-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
|
|
CA-SO-N3 62.0 107.10 RSM, estimated from xray data
|
|
CA-SO-O2 100.0 107.80 RSM, estimated from xray data
|
|
CA-SO-O 100.0 107.80 RSM, estimated from xray data, WLD O2->O
|
|
N3-SO-N3 100.0 106.80 RSM, estimated from xray data
|
|
N3-SO-O2 100.0 107.10 RSM, estimated from xray data
|
|
N3-SO-O 100.0 107.10 RSM, estimated from xray data, WLD O2->O
|
|
O2-SO-O2 140.0 119.70 RSM, estimated from xray data
|
|
O -SO-O 140.0 119.70 RSM, estimated from xray data, WLD O2->O
|
|
N3-SO-N3 100.0 106.80 RSM, estimated from xray data
|
|
CA-CA-SO 70.0 120.00 RSM, based on Xray analysis
|
|
CT-N3-SO 50.0 121.20 RSM, estimated from Xray data
|
|
H -N3-SO 30.0 115.43 RSM, estimated from Xray data
|
|
H1-CT-N3 50.0 109.50 WLD based on AA lys, ch3nh3+
|
|
CA-CT-N3 80.0 111.20 WLD from C -CT-N3
|
|
O -C -CA 70.0 120.00 WLD from CA-C -OH
|
|
N -C -CA 70.0 120.00 WLD from CA-C -OH
|
|
O2-C -CA 70.0 120.00 WLD from CA-C -OH
|
|
CA-C -O 80.0 120.00 RSM, estimated
|
|
CA-C -N 80.0 120.00 RSM, estimated
|
|
CA-C -C 63.0 120.00 RSM, estimated
|
|
C -CA-C 63.0 120.00 RSM, estimated
|
|
C -CA-CT 63.0 120.00 RSM, estimated
|
|
CA-CA-CX 63.0 120.00 RSM, based on CA-CA-CA
|
|
CA-CA-CY 70.0 120.00 RSM, estimated
|
|
CA-CA-Cl 70.0 120.00 RSM, estimated
|
|
CX-CA-HA 35.0 120.00 RSM, from CA-CA-HA
|
|
NA-CA-HA 35.0 120.00 RSM, estimated
|
|
NC-CA-HA 35.0 120.00 RSM, estimated
|
|
CA-CA-N 70.0 120.00 RSM, estimated
|
|
CA-CA-N2 70.0 120.00 RSM, estimated
|
|
CA-C -N2 70.0 120.00 RSM, estimated
|
|
CA-CA-NC 70.0 120.00 RSM, estimated
|
|
CA-CA-NX 70.0 115.00 RSM, based on Xray analysis
|
|
CA-CA-NA 70.0 120.00 RSM, estimated
|
|
CA-CA-N* 70.0 120.00 RSM, estimated
|
|
CA-CA-SO 70.0 120.00 RSM, based on Xray analysis
|
|
CA-CA-SX 70.0 109.20 RSM, based on Xray analysis
|
|
CT-CA-NC 70.0 120.00 RSM, estimated
|
|
N2-C -N2 70.0 120.00 RSM, based on N2-CA-N2
|
|
C*-CF-CT 70.0 133.10 RSM, based on Xray analysis
|
|
C*-CF-CY 70.0 133.10 RSM, based on Xray analysis
|
|
C*-CF-OS 70.0 110.20 RSM, based on Xray analysis
|
|
CT-CF-OS 70.0 113.70 RSM, based on Xray analysis
|
|
CY-CF-OS 70.0 113.70 RSM, based on Xray analysis
|
|
CA-CT-CY 40.0 111.00 RSM, based on CSD analysis
|
|
CA-CT-OH 50.0 109.50 RSM, estimated
|
|
CT-CT-P 50.0 109.50 RSM, estimated
|
|
CT-CT-CF 50.0 109.50 RSM, estimated
|
|
CY-CT-HC 35.0 109.50 RSM, estimated
|
|
CY-CT-CT 50.0 109.50 RSM, estimated
|
|
CF-CT-HC 35.0 109.50 RSM, estimated
|
|
HC-CT-OH 35.0 109.50 RSM, estimated
|
|
HC-CT-P 35.0 109.50 RSM, estimated
|
|
H1-CT-NA 50.0 109.50 RSM, from H1-CT-N
|
|
H1-CT-N3 50.0 109.50 RSM, estimated
|
|
CA-CT-NA 63.0 110.10 RSM, based on C-CT-N
|
|
CC-CT-NA 63.0 101.60 RSM, based on xray structures
|
|
C -CT-OH 63.0 110.10 RSM, estimated
|
|
C*-CT-OH 63.0 110.10 RSM, estimated
|
|
CR-CT-OH 63.0 110.10 RSM, estimated
|
|
CT-CT-NA 80.0 109.70 RSM, based on CT-CT-N
|
|
CA-CT-H1 50.0 109.50 RSM, based on CA-CT-HC
|
|
CC-CT-H1 50.0 109.50 RSM, based on CC-CT-HC
|
|
CR-CT-H1 50.0 109.50 RSM, based on CC-CT-HC
|
|
CR-CT-F 50.0 109.50 RSM, assumed
|
|
CR-CT-CR 50.0 109.50 RSM, assumed
|
|
CR-CT-CT 63.0 115.60 RSM, based on C*-CT-CT
|
|
CR-CT-HC 50.0 109.50 RSM, based on CC-CT-HC
|
|
CR-CT-H1 50.0 109.50 RSM, based on CC-CT-HC
|
|
CR-CT-S 50.0 109.30 RSM, from xray
|
|
CW-CT-CT 63.0 115.60 RSM, estimated
|
|
CW-CT-HC 50.0 109.50 RSM, estimated
|
|
CX-CT-CT 63.0 109.50 RSM, estimated
|
|
CX-CT-HC 50.0 109.50 RSM, estimated
|
|
NA-CT-N2 50.0 109.50 RSM, estimated
|
|
OH-CT-S 50.0 108.7 RSM, from xray
|
|
CT-CC-O 70.0 126.50 RSM, from xray structures
|
|
CW-CC-OH 70.0 134.50 RSM, estimated
|
|
CW-CC-OS 70.0 108.00 RSM, estimated
|
|
NA-CC-NA 70.0 104.00 RSM, from xray structures
|
|
NA-CC-O 70.0 128.00 RSM, from xray structures
|
|
OH-CC-OS 70.0 117.40 RSM, estimated
|
|
CT-CR-NA 70.0 120.00 RSM, based on CC-CR-NA
|
|
CT-CR-NB 70.0 120.00 RSM, based on CC-CR-NA
|
|
CT-CR-OS 70.0 116.70 RSM, from xray
|
|
N2-CR-NB 70.0 128.30 RSM, estimated
|
|
N2-CR-OS 70.0 116.40 RSM, estimated
|
|
N2-CR-S 70.0 123.20 RSM, estimated
|
|
NB-CR-OS 70.0 114.60 RSM, from xray data
|
|
NB-CR-S 70.0 113.60 RSM, from xray data
|
|
CC-CW-HC 35.0 120.00 RSM, based on CC-CW-H4
|
|
CC-CW-NB 70.0 108.80 RSM, estimated
|
|
CC-CW-S 70.0 110.20 RSM, from xray data
|
|
CT-CW-OS 70.0 114.80 RSM, from xray data
|
|
H4-CW-S 35.0 122.60 RSM, from xray data
|
|
HC-CW-NB 35.0 122.40 RSM, estimated
|
|
C*-CW-CT 70.0 132.63 RSM, estimated from xray data
|
|
C*-CW-OS 70.0 111.54 RSM, estimated from xray data
|
|
CA-CX-CA 63.0 120.00 RSM, based on CA-CA-CA
|
|
CA-CX-NA 63.0 120.00 RSM, based on CA-CA-CA
|
|
CT-CX-NX 70.0 124.20 RSM, estimated from xray data
|
|
CT-CX-SX 70.0 120.30 RSM, estimated from xray data
|
|
NX-CX-SX 70.0 115.50 RSM, estimated from xray data
|
|
CA-CY-CY 70.0 180.00 RSM, estimated
|
|
CF-CY-CY 70.0 180.00 RSM, estimated
|
|
CT-CY-CY 70.0 180.00 RSM, estimated
|
|
CB-C*-H4 35.0 127.63 RSM, estimated (fc from CA-CA-HA)
|
|
CW-C*-H4 35.0 126.14 RSM, estimated (fc from CA-CA-HA)
|
|
C*-C*-CF 70.0 107.10 RSM, estimated from xray data
|
|
CF-C*-H4 35.0 126.45 RSM, estimated from xray data
|
|
C*-C*-H4 35.0 126.45 RSM, estimated from xray data
|
|
CA-CN-NB 70.0 131.00 RSM, from xray data
|
|
CA-CN-OS 70.0 127.50 RSM, estimated from xray data
|
|
CB-CN-OS 70.0 110.45 RSM, estimated from xray data
|
|
CA-CN-CN 63.0 122.70 RSM, estimated from CA-CN-CB
|
|
CN-CN-NA 70.0 104.40 RSM, estimated from CB-CN-NA
|
|
CN-CN-NB 70.0 107.50 RSM, from xray data
|
|
CN-CN-OS 70.0 108.40 RSM, from xray data
|
|
CA-N -C 70.0 122.00 RSM, based on CSD analysis
|
|
CA-N -H 30.0 116.60 RSM, based on CSD analysis
|
|
CA-N*-CT 70.0 123.90 RSM, estimated
|
|
CT-N*-CT 70.0 111.60 RSM, estimated
|
|
C -N2-H 35.0 120.00 RSM, based on CA-N2-H
|
|
CR-N2-H 35.0 120.00 RSM, based on CA-N2-H
|
|
CA-N2-CR 50.0 123.20 RSM, estimated
|
|
CT-N3-SO 50.0 121.20 RSM, estimated from Xray data
|
|
H -N3-SO 30.0 115.43 RSM, estimated from Xray data
|
|
CA-NA-CA 70.0 125.20 RSM, estimated
|
|
CC-NA-CC 70.0 120.00 RSM, based on CC-NA-CR
|
|
CC-NA-CT 70.0 120.00 RSM, estimated
|
|
CC-NA-CX 70.0 124.10 RSM, from CSD analysis
|
|
CT-NA-CT 70.0 120.00 RSM, estimated
|
|
CN-NA-CR 70.0 120.00 RSM, based on CC-NA-CR
|
|
CN-NA-CT 70.0 120.00 RSM, estimated
|
|
CR-NA-CT 70.0 120.00 RSM, estimated
|
|
CC-OS-CR 70.0 104.10 RSM, estimated
|
|
CN-OS-CR 70.0 104.00 RSM, from xray data
|
|
CN-OS-CW 70.0 105.89 RSM, estimated from xray analysis
|
|
CF-OS-CF 70.0 106.30 RSM, estimated from xray analysis
|
|
CN-NB-CR 70.0 105.40 RSM, from xray data
|
|
CR-NB-CW 70.0 103.90 RSM, estimated
|
|
CA-NC-CA 70.0 120.80 RSM, estimated
|
|
CA-NX-CX 70.0 110.90 RSM, estimated from xray data
|
|
CA-SO-N3 62.0 107.10 RSM, estimated from xray data
|
|
CA-SO-O2 100.0 107.80 RSM, estimated from xray data
|
|
N3-SO-N3 100.0 106.80 RSM, estimated from xray data
|
|
N3-SO-O2 100.0 107.10 RSM, estimated from xray data
|
|
O2-SO-O2 140.0 119.70 RSM, estimated from xray data
|
|
CA-SX-CX 62.0 89.30 RSM, estimated from xray data
|
|
C -OH-CT 55.0 119.44 RSM based on CSD analysis.
|
|
C -OH-CC 55.0 120.40 RSM, estimated
|
|
CT-P -O2 100.0 108.00 RSM, from CSD analysis
|
|
CT-P -OH 100.0 104.80 RSM, from CSD analysis
|
|
CR-S -CW 80.0 90.10 RSM, from xray
|
|
N -CT-S 50.0 114.70 WLD from CT-CT-S
|
|
OH-CT-N 80.0 109.70 WLD from CT-CT-N
|
|
|
|
X -C -C -X 4 3.00 180.0 2. RSM, estimated1
|
|
X -CA-CX-X 4 14.50 180.0 2. RSM: X -CA-CA-X 1
|
|
X -C -N2-X 4 9.60 180.0 2. RSM: X -CA-N2-X 2
|
|
X -CA-NX-X 2 6.00 180.0 2. RSM, estimated4
|
|
X -CA-SX-X 2 6.00 180.0 2. RSM, estimated5
|
|
X -CC-OH-X 2 1.80 180.0 2. RSM, from -C-OH-
|
|
X -CC-OS-X 2 4.80 180.0 2. RSM, ring torsion
|
|
X -CR-S -X 2 10.00 0.00 2. RSM, estimated6
|
|
X -CT-CX-X 6 0.00 0.0 3. RSM, estimated7
|
|
X -CT-CY-X 3 0.00 0.0 3. RSM, estimated8
|
|
X -CT-NA-X 6 0.00 0.0 2. RSM, estimated9
|
|
X -CW-S -X 2 10.00 0.00 2. RSM, estimated10
|
|
X -CX-NA-X 4 1.40 180.0 2. RSM, estimated11
|
|
X -CX-NX-X 2 6.00 180.0 2. RSM, estimated12
|
|
X -CX-SX-X 2 6.00 180.0 2. RSM, estimated13
|
|
X -CY-CY-X 1 0.00 0.0 2. RSM, estimated14
|
|
X -CT-P -X 9 0.75 0.0 3. RSM, estimated15
|
|
X -CA-N -X 4 4.80 180.0 2. RSM, estimated16
|
|
X -C*-C*-X 4 6.70 180.0 2. RSM, estimated17
|
|
X -CT-CW-X 6 0.00 0.0 2. RSM, estimated18
|
|
X -C*-CF-X 4 26.10 180.0 2. RSM, estimated19
|
|
X -CN-CN-X 4 12.00 180.0 2. RSM: X -CB-CN-X 3
|
|
X -CR-CT-X 6 0.00 0.0 2. RSM: X -CC-CT-X 4
|
|
X -CF-CT-X 6 0.00 0.0 2. RSM, estimated20
|
|
X -CN-OS-X 2 6.10 180.0 2. RSM, estimated23
|
|
X -CR-OS-X 2 4.80 180.0 2. RSM, ring torsion
|
|
X -CW-OS-X 2 6.00 180.0 2. RSM, estimated24
|
|
X -CA-SO-X 6 0.00 0.0 2. RSM, estimated25
|
|
X -N3-SO-X 6 2.40 0.0 3. RSM, estimated26
|
|
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-ZC-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 -CA-SO-X 6 0.00 0.0 2. RSM, estimated
|
|
X -N3-SO-X 6 2.40 0.0 3. RSM, estimated
|
|
N -CT-C -N 1 1.70 180.0 -1. Junmei et al,1999
|
|
N -CT-C -N 1 2.00 180.0 2. Junmei et al,1999
|
|
C -N -CT-C 1 0.85 180.0 -2. Junmei et al,1999
|
|
C -N -CT-C 1 0.80 0.0 1. Junmei et al,1999
|
|
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 0.53 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
|
|
H1-CT-C -O 1 0.80 0.0 -1. Junmei et al, 1999
|
|
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 0.08 180.0 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 1.90 0.0 1. Junmei et al, 1999
|
|
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 1.20 180.0 1. Junmei et al, 1999
|
|
Cl-CT-CT-Cl 1 0.45 180.0 1. Junmei et al, 1999
|
|
Br-CT-CT-Br 1 0.00 180.0 1. Junmei et al, 1999
|
|
H1-CT-CT-OS 1 0.25 0.0 1. Junmei et al, 1999
|
|
H1-CT-CT-OH 1 0.25 0.0 1. Junmei et al, 1999
|
|
H1-CT-CT-F 1 0.19 0.0 1. Junmei et al, 1999
|
|
H1-CT-CT-Cl 1 0.25 0.0 1. Junmei et al, 1999
|
|
H1-CT-CT-Br 1 0.55 0.0 1. Junmei et al, 1999
|
|
HC-CT-CT-OS 1 0.25 0.0 1. Junmei et al, 1999
|
|
HC-CT-CT-OH 1 0.25 0.0 1. Junmei et al, 1999
|
|
HC-CT-CT-F 1 0.19 0.0 1. Junmei et al, 1999
|
|
HC-CT-CT-Cl 1 0.25 0.0 1. Junmei et al, 1999
|
|
HC-CT-CT-Br 1 0.55 0.0 1. Junmei et al, 1999
|
|
|
|
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
|
|
X -X -CC-O 10.5 180. 2. RSM, estimated
|
|
X -X -NA-H 10.5 180. 2. RSM, korig = 1.0
|
|
X -X -NA-CT 10.5 180. 2. RSM, korig = 1.0
|
|
X -X -N*-CA 1.0 180. 2. RSM, estimated
|
|
X -X -CA-NX 1.1 180. 2. RSM, estimated
|
|
X -X -CA-SX 1.1 180. 2. RSM, estimated
|
|
X -X -CF-H4 1.1 180. 2. RSM, estimated
|
|
X -X -CF-CT 1.1 180. 2. RSM, estimated
|
|
X -X -CF-CY 1.1 180. 2. RSM, estimated
|
|
X -X -CX-NA 1.1 180. 2. RSM, estimated
|
|
X -X -CX-NX 1.1 180. 2. RSM, estimated
|
|
X -X -CX-SX 1.1 180. 2. RSM, estimated
|
|
X -X -C*-H4 1.1 180. 2. RSM, estimated
|
|
X -X -C*-CT 1.1 180. 2. RSM, estimated
|
|
X -X -CR-CT 10.5 180. 2. RSM, estimated
|
|
CK-CB-N*-CT 1.0 180. 2.
|
|
CM-C -N*-CT 1.0 180. 2. dac guess, 9/94
|
|
CM-C -CM-CT 1.1 180. 2.
|
|
CT-O -C -OH 10.5 180. 2.
|
|
NA-CV-CC-CT 1.1 180. 2.
|
|
NB-CW-CC-CT 1.1 180. 2.
|
|
NA-CW-CC-CT 1.1 180. 2.
|
|
CW-CB-C*-CT 1.1 180. 2.
|
|
CA-CA-CA-CT 1.1 180. 2.
|
|
C -CM-CM-CT 1.1 180. 2. dac guess, 9/94
|
|
NC-CM-CA-N2 1.1 180. 2. dac guess, 9/94
|
|
CB-NC-CA-N2 1.1 180. 2. dac, 10/94
|
|
NA-NC-CA-N2 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
|
|
CA-CA-CA-Br 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 N3 NT NP NO NY
|
|
C C* CA CB CC CN CM CK CQ CW CV CR CA CX CY CD CY CZ
|
|
|
|
MOD4 RE
|
|
H 0.6000 0.0157 !Ferguson base pair geom.
|
|
HO 0.0000 0.0000 OPLS Jorgensen, JACS,110,(1988),1657
|
|
HS 0.6000 0.0157 W. Cornell CH3SH --> CH3OH FEP
|
|
HC 1.4870 0.0157 OPLS
|
|
H1 1.3870 0.0157 Veenstra et al JCC,8,(1992),963
|
|
H2 1.2870 0.0157 Veenstra et al JCC,8,(1992),963
|
|
H3 1.1870 0.0157 Veenstra et al JCC,8,(1992),963
|
|
HP 1.1000 0.0157 Veenstra et al JCC,8,(1992),963
|
|
HA 1.4590 0.0150 Spellmeyer
|
|
H4 1.4090 0.0150 Spellmeyer, one electrowithdr. neighbor
|
|
H5 1.3590 0.0150 Spellmeyer, two electrowithdr. neighbor
|
|
HW 0.0000 0.0000 TIP3P water model
|
|
HZ 1.4590 0.0150 H bonded to sp C (Howard et al JCC 16)
|
|
O 1.6612 0.2100 OPLS
|
|
O2 1.6612 0.2100 OPLS
|
|
OW 1.7683 0.1520 TIP3P water model
|
|
OH 1.7210 0.2104 OPLS
|
|
OS 1.6837 0.1700 OPLS ether
|
|
CD 1.9080 0.0860 sp2 atom in the middle of C=CD-CD=C
|
|
CT 1.9080 0.1094 Spellmeyer
|
|
CA 1.9080 0.0860 Spellmeyer
|
|
CM 1.9080 0.0860 Spellmeyer
|
|
CY 1.9080 0.0860 sp C in nitrile
|
|
CZ 1.9080 0.0860 cp C
|
|
C 1.9080 0.0860 OPLS
|
|
N 1.8240 0.1700 OPLS
|
|
NY 1.8240 0.1700 N in nitrile
|
|
S 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
|
|
SH 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
|
|
SO 2.0000 0.2500 RSM
|
|
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
|
|
|
|
# bromine
|
|
TINKER BR 35 1
|
|
TINKER Br 35 1
|
|
# carbon
|
|
TINKER C 6 3
|
|
TINKER CA 6 3
|
|
TINKER CB 6 3
|
|
TINKER CC 6 3
|
|
TINKER CD 6 3
|
|
TINKER CF 6 3
|
|
TINKER CK 6 3
|
|
TINKER CM 6 3
|
|
TINKER CN 6 3
|
|
TINKER CQ 6 3
|
|
TINKER CR 6 3
|
|
TINKER CT 6 4
|
|
TINKER CV 6 3
|
|
TINKER CW 6 3
|
|
TINKER CY 6 2
|
|
TINKER CX 6 2
|
|
TINKER CZ 6 2
|
|
TINKER C* 6 3
|
|
# calcium
|
|
TINKER C0 20 3
|
|
# chloride
|
|
TINKER Cl 17 1
|
|
# fluorine
|
|
TINKER F 9 1
|
|
# hydrogen
|
|
TINKER H 1 1
|
|
TINKER H1 1 1
|
|
TINKER H2 1 1
|
|
TINKER H3 1 1
|
|
TINKER H4 1 1
|
|
TINKER H5 1 1
|
|
TINKER HC 1 1
|
|
TINKER HA 1 1
|
|
TINKER HO 1 1
|
|
TINKER HP 1 1
|
|
TINKER HS 1 1
|
|
TINKER HW 1 2
|
|
TINKER HZ 1 1
|
|
# iodine
|
|
TINKER I 53 1
|
|
# chloride anion
|
|
TINKER IM 17 0
|
|
# magnesium
|
|
TINKER MG 12 0
|
|
# sodium cation
|
|
TINKER Na 11 0
|
|
TINKER IP 11 0
|
|
# nitrogen
|
|
TINKER N 7 3
|
|
TINKER N* 7 2
|
|
TINKER N2 7 3
|
|
TINKER N3 7 4
|
|
TINKER NA 7 3
|
|
TINKER NB 7 2
|
|
TINKER NC 7 2
|
|
TINKER NT 7 3
|
|
TINKER NX 7 2
|
|
TINKER NY 7 1
|
|
# oxygen
|
|
TINKER O 8 1
|
|
TINKER O2 8 1
|
|
TINKER OW 8 2
|
|
TINKER OH 8 2
|
|
TINKER OS 8 2
|
|
# phosphate
|
|
TINKER P 15 4
|
|
# sulfer
|
|
TINKER S 16 2
|
|
TINKER SO 16 4
|
|
TINKER SX 16 2
|
|
TINKER SH 16 2
|
|
# copper
|
|
TINKER CU 29 0
|
|
# iron
|
|
TINKER FE 26 0
|
|
# lithium
|
|
TINKER Li 3 0
|
|
# potassium
|
|
TINKER K 19 0
|
|
# rubidium
|
|
TINKER Rb 37 0
|
|
# cesium
|
|
TINKER Cs 55 0
|
|
# calcium (alternate)
|
|
TINKER Ca 20 0
|
|
# dummy
|
|
TINKER X 6 1
|
|
# zinc
|
|
TINKER Z0 30 0
|
|
TINKER Z4 30 4
|
|
TINKER Z5 30 5
|
|
TINKER Zn 30 0
|
|
TINKER LP 0 1
|