PARM99 with a bunch of bogus hacks for ramming small molecules into Amber (WATCHOUT) C 12.01 0.616 ! sp2 C carbonyl group CA 12.01 0.360 sp2 C pure aromatic (benzene) CB 12.01 0.360 sp2 aromatic C, 5&6 membered ring junction CC 12.01 0.360 sp2 aromatic C, 5 memb. ring HIS CD 12.01 0.360 sp2 C atom in the middle of: C=CD-CD=C CK 12.01 0.360 sp2 C 5 memb.ring in purines CM 12.01 0.360 sp2 C pyrimidines in pos. 5 & 6 CN 12.01 0.360 sp2 C aromatic 5&6 memb.ring junct.(TRP) CQ 12.01 0.360 sp2 C in 5 mem.ring of purines between 2 N CR 12.01 0.360 sp2 arom as CQ but in HIS CT 12.01 0.878 sp3 aliphatic C CV 12.01 0.360 sp2 arom. 5 memb.ring w/1 N and 1 H (HIS) CW 12.01 0.360 sp2 arom. 5 memb.ring w/1 N-H and 1 H (HIS) C* 12.01 0.360 sp2 arom. 5 memb.ring w/1 subst. (TRP) CY 12.01 0.360 nitrile C (Howard et al.JCC,16,243,1995) CZ 12.01 0.360 sp C (Howard et al.JCC,16,243,1995) C0 40.08 calcium H 1.008 0.161 H bonded to nitrogen atoms HC 1.008 0.135 H aliph. bond. to C without electrwd.group H1 1.008 0.135 H aliph. bond. to C with 1 electrwd. group H2 1.008 0.135 H aliph. bond. to C with 2 electrwd.groups H3 1.008 0.135 H aliph. bond. to C with 3 eletrwd.groups HA 1.008 0.167 H arom. bond. to C without elctrwd. groups H4 1.008 0.167 H arom. bond. to C with 1 electrwd. group H5 1.008 0.167 H arom.at C with 2 elctrwd. gr,+HCOO group HO 1.008 0.135 hydroxyl group HS 1.008 0.135 hydrogen bonded to sulphur (pol?) HW 1.008 0.135 H in TIP3P water HP 1.008 0.135 H bonded to C next to positively charged gr HZ 1.008 0.161 H bond sp C (Howard et al.JCC,16,243,1995) F 19.00 0.320 fluorine Cl 35.45 1.910 chlorine (Applequist) Br 79.90 2.880 bromine (Applequist) I 126.9 4.690 iodine (Applequist) IM 35.45 3.235 assumed to be Cl- (ion minus) IB 131.0 'big ion w/ waters' for vacuum (Na+, 6H2O) MG 24.305 0.120 magnesium N 14.01 0.530 sp2 nitrogen in amide groups NA 14.01 0.530 sp2 N in 5 memb.ring w/H atom (HIS) NB 14.01 0.530 sp2 N in 5 memb.ring w/LP (HIS,ADE,GUA) NC 14.01 0.530 sp2 N in 6 memb.ring w/LP (ADE,GUA) N2 14.01 0.530 sp2 N in amino groups N3 14.01 0.530 sp3 N for charged amino groups (Lys, etc) NT 14.01 0.530 sp3 N for amino groups amino groups N* 14.01 0.530 sp2 N NY 14.01 0.530 nitrile N (Howard et al.JCC,16,243,1995) O 16.00 0.434 carbonyl group oxygen O2 16.00 0.434 carboxyl and phosphate group oxygen OW 16.00 0.465 oxygen in TIP3P water OH 16.00 0.465 oxygen in hydroxyl group OS 16.00 0.465 ether and ester oxygen P 30.97 1.538 phosphate,pol:JACS,112,8543,90,K.J.Miller S 32.06 2.900 S in disulfide linkage,pol:JPC,102,2399,98 SH 32.06 2.900 S in cystine SO 32.06 2.900 S in sulfate, sulfonamide (WLD) CU 63.55 copper FE 55.00 iron Li 6.94 0.029 lithium, ions pol:J.PhysC,11,1541,(1978) IP 22.99 0.250 assumed to be Na+ (ion plus) Na 22.99 0.250 Na+, ions pol:J.PhysC,11,1541,(1978) K 39.10 1.060 potassium Rb 85.47 rubidium Cs 132.91 cesium Zn 65.4 Zn2+ LP 3.00 0.000 lone pair A 1.008 0.161 H bonded to nitrogen atoms D2 12.01 0.360 nitrile C (Howard et al.JDJ,16,243,1995) D3 12.01 0.360 sp2 C atom in the middle of: C=D3-D3=C D4 12.01 0.878 sp3 aliphatic C DA 12.01 0.360 sp2 C pure aromatic (benzene) DJ 12.01 0.616 ! sp2 C carbonyl group J1 14.01 0.530 nitrile N (Howard et al.JDJ,16,243,1995) J3 14.01 0.530 sp2 N in 5 memb.ring w/H atom (HIS) J4 14.01 0.530 sp3 N for charged amino groups (Lys, etc) JA 14.01 0.530 sp2 nitrogen in amide groups JN 14.01 0.530 sp2 negatively charge Q1 16.00 0.434 carbonyl group oxygen Q2 16.00 0.465 oxygen in TIP3P water QN 16.00 0.434 carboxyl and phosphate group oxygen R1 19.00 0.320 fluorine R2 35.45 1.910 chlorine (Applequist) R3 79.90 2.880 bromine (Applequist) R4 126.9 4.690 iodine (Applequist) T2 32.06 2.900 S in disulfide linkage,pol:JPC,102,2399,98 T4 32.06 2.900 S in sulfate, sulfonamide (WLD) TA 32.06 2.900 sulphur in benzothiazole ring QA 16.00 0.434 delocalized, cationic oxygen T1 32.06 2.900 Thiocarbonyl C H HO N NA NB NC N2 NT N2 N3 N* O OH OS P O2 OW-HW 553.0 0.9572 ! TIP3P water HW-HW 553.0 1.5136 TIP3P 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 CA-SO 427.0 1.761 RSM, based on Xray analysis 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-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 N3-SO 230.0 1.615 RSM, based on Xray analysis O2-SO 525.0 1.430 RSM, based on Xray analysis O -SO 525.0 1.430 RSM, based on Xray analysis, WLD O2->O CA-OS 450.0 1.364 WLD from CA-OH CA-CC 469.0 1.404 WLD from CA-CB CB-CT 317.0 1.510 WLD from CA-CT CC-NC 410.0 1.394 WLD from CC-NB CC-OS 450.0 1.364 WLD from CA-OH CC-N2 481.0 1.340 WLD from CA-N2 CN-NC 428.0 1.380 WLD from CN-NA CW-N2 481.0 1.340 WLD from CA-N2 CV-NC 410.0 1.394 WLD from CV-NB CV-CW 518.0 1.371 WLD from CC-CW NB-OS 428.0 1.399 WLD, gross estimate A -A 553.0 1.5136 TIP3P water A -D2 400.0 1.056 Howard et al JDJ,16,243,1995 A -D3 367.0 1.080 combination of 4 A -D4 340.0 1.090 combination of 5 A -DA 367.0 1.079 combination of 10 A -DJ 367.0 1.080 combination of 2 A -J3 434.0 1.010 combination of 4 A -J4 434.0 1.010 combination of 2 A -Q2 553.0 0.959 combination of 3 A -T2 274.0 1.336 JDJ,7,(1986),230; D2S D2-D2 534.5 1.197 combination of 2 D2-D4 372.3 1.464 combination of 3 D2-DA 448.5 1.433 combination of 2 D2-J1 600.0 1.150 Howard et al JDJ,16,243,1995 D3-D3 522.3 1.367 combination of 3 D3-D4 317.0 1.510 combination of 2 D3-DA 427.0 1.433 JDJ,7,(1986),230; D2T D3-DJ 410.0 1.444 JDJ,7,(1986),230; THY,URA D3-J3 448.0 1.365 JDJ,7,(1986),230; D2T,THY,URA D3-Q2 480.0 1.240 Junmei et al, 1999 D4-D4 310.0 1.526 JDJ,7,(1986),230; AA, SUGARS D4-DA 317.0 1.497 combination of 6 D4-DJ 317.0 1.513 combination of 2 D4-J3 337.0 1.466 combination of 4 D4-J4 367.0 1.471 combination of 2 D4-P 230.0 1.825 RSM, based on Xray analysis D4-Q2 320.0 1.410 combination of 2 D4-R1 367.0 1.380 JDJ,13,(1992),963;DA4; R0=1.332 FOR CHF3 D4-R2 232.0 1.766 6-31g* opt D4-R3 159.0 1.944 Junmei et al,99 D4-R4 148.0 2.166 Junmei et al,99 D4-T2 232.0 1.810 combination of 2 DA-DA 502.8 1.381 combination of 5 DA-DJ 470.8 1.403 combination of 6 DA-J3 436.8 1.376 combination of 9 DA-JA 459.8 1.348 combination of 8 DA-Q2 428.8 1.370 combination of 4 DA-R1 386.0 1.359 Junmei et al,99 DA-R2 310.0 1.724 combination of 2 DA-R3 172.0 1.890 Junmei et al,99 DA-R4 171.0 2.075 Junmei et al,99 DA-T2 367.0 1.715 combination of 2 DA-T4 427.0 1.761 RSM, based on Xray analysis DA-TA 327.0 1.740 combination of 2 DJ-DJ 440.0 1.434 combination of 6 DJ-J3 442.7 1.369 combination of 7 DJ-JA 434.0 1.381 combination of 5 DJ-Q1 570.0 1.229 combination of 2 DJ-Q2 429.6 1.355 combination of 5 DJ-QN 656.0 1.250 JDJ,7,(1986),230; GLU,ASP J4-T4 230.0 1.615 RSM, based on Xray analysis Q1-T4 525.0 1.430 RSM, based on Xray analysis, WLD QN->O QN-T4 525.0 1.430 RSM, based on Xray analysis T2-T2 166.0 2.038 JDJ,7,(1986),230; D2X (SCHERAGA) A -QN 434.0 1.010 INCORRECT HYDROGEN A -JN 434.0 1.010 INCORRECT HYDROGEN A -JA 434.0 1.010 WLD from A -J3 D2-DJ 428.0 1.425 WLD from CA-D2 D2-D3 450.0 1.331 WLD gross estimate D2-Q2 480.0 1.240 WLD from D3-Q2 D2-J3 428.0 1.425 WLD from CA-D2 D2-JA 428.0 1.425 WLD from CA-D2 D2-T2 375.0 1.750 WLD gross estimate D2-R1 386.0 1.359 WLD from DA-R1 D2-R2 310.0 1.724 WLD from DJ-R2 D2-R3 172.0 1.890 WLD from DJ-R3 D2-R4 171.0 2.075 WLD from DJ-R4 D3-J1 450.0 1.300 WLD gross estimate D3-JA 448.0 1.365 WLD from D3-J3 D3-Q1 570.0 1.229 WLD from DJ-Q1 D3-R1 386.0 1.359 WLD from DA-R1 D3-R2 310.0 1.724 WLD from DJ-R2 D3-R3 172.0 1.890 WLD from DJ-R3 D3-R4 171.0 2.075 WLD from DJ-R4 D3-T2 367.0 1.715 WLD from DA-T2 D3-TA 367.0 1.715 WLD from DA-T2 D3-T4 427.0 1.761 WLD from DA-T4 D4-JA 337.0 1.463 WLD from CT-N2 D4-TA 232.0 1.810 WLD from D4-T2 D4-T4 232.0 1.810 WLD from D4-T2 DA-QA 400.0 1.292 WLD, gross estimate DJ-QA 400.0 1.292 WLD, gross estimate DJ-T1 500.0 1.629 WLD gross estimate DJ-R1 386.0 1.359 WLD from DA-R1 DJ-R2 310.0 1.724 WLD from DJ-R2 DJ-R3 172.0 1.890 WLD from DJ-R3 DJ-R4 171.0 2.075 WLD from DJ-R4 DJ-T4 427.0 1.761 WLD from DA-T4 DJ-J4 448.0 1.365 WLD from D3-J3 DJ-JN 448.0 1.365 WLD from D3-J3 DJ-T2 367.0 1.715 WLD from DA-T2 DJ-TA 327.0 1.740 WLD from DA-TA J3-JA 453.7 1.360 WLD gross estimate J3-J3 453.7 1.360 WLD gross estimate J3-J4 453.7 1.430 WLD gross estimate J3-JN 453.7 1.360 WLD gross estimate J3-Q2 453.7 1.400 WLD gross estimate J3-R2 310.0 1.650 WLD gross estimate J3-T4 327.0 1.740 WLD from DA-TA J3-TA 327.0 1.740 WLD from DA-TA JA-JA 453.7 1.360 WLD gross estimate JA-J1 448.0 1.365 WLD gross estimate (azide hack) JA-Q1 500.0 1.300 WLD gross estimate JA-QN 500.0 1.300 WLD gross estimate JA-Q2 453.7 1.370 WLD gross estimate JA-T2 427.0 1.680 WLD gross estimate JA-TA 427.0 1.600 WLD gross estimate JA-T4 427.0 1.680 WLD gross estimate J3-T2 230.0 1.615 WLD from J4-T4 J3-QN 500.0 1.250 WLD gross estimate J4-QN 500.0 1.250 WLD gross estimate J4-R2 310.0 1.700 WLD gross estimate JN-T4 230.0 1.615 WLD from J4-T4 R2-T2 310.0 2.100 WLD gross estimate Q2-Q2 453.7 1.370 WLD gross estimate Q2-T4 525.0 1.500 WLD gross estimate TA-TA 166.0 2.038 WLD from T2-T2 TA-T4 166.0 2.038 WLD from T2-T2 T2-T4 166.0 2.038 WLD from T2-T2 T2-S 166.0 2.038 WLD from S -S DJ-N 490.0 1.335 WLD from C -N C -J3 490.0 1.335 WLD from C -N D4-H1 340.0 1.090 WLD from CT-H1 C -D4 317.0 1.522 WLD from C -CT D4-N 337.0 1.449 WLD from CT-N 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 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-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-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 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-CB-CT 63.0 117.30 WLD from CA-CB-CB CB-CB-CT 63.0 117.30 WLD from CA-CB-CB CB-CT-S 50.0 114.70 WLD from CT-CT-S CB-CT-OH 60.0 109.50 WLD from C -CT-OH Br-CT-CA 50.0 113.00 WLD guess H4-C -CA 50.0 120.00 WLD from (H4-C -C) CA-C -CT 70.0 120.00 WLD from CA-CA-CT CA-CT-H1 50.0 109.50 WLD from CA-CT-H1 CA-CT-N 80.0 109.70 WLD from CT-CT-N OH-CT-S 50.0 114.70 WLD from CT-CT-S F -CT-CA 50.0 114.00 WLD est. from CT-CT-CA Cl-CT-CA 50.0 113.50 WLD guess CB-CT-CT 63.0 111.10 WLD from C -CT-CT C -CT-CB 63.0 111.10 WLD from C -CT-CT * CB-CT-HC 50.0 109.50 WLD from C -CT-HC CA-OS-CT 60.0 117.00 WLD from C -OS-CT CA-CA-OS 70.0 120.00 WLD from CA-CA-OH CC-CA-HA 50.0 120.00 WLD from CB-CA-HA CA-CN-NC 70.0 132.80 WLD from CA-CN-NA CB-CN-NC 70.0 104.40 WLD from CB-CN-NA F -CT-CC 50.0 114.00 WLD est. from CT-CT-CA CA-CC-NC 70.0 120.00 WLD from CW-CC-NA CT-CC-CA 70.0 120.00 WLD from CT-CC-CV CA-CA-N2 70.0 123.50 WLD from CB-CA-N2 CT-N2-CT 50.0 123.20 WLD from CA-N2-CT CC-NC-CN 70.0 111.00 WLD from CB-NC-CQ CA-CA-CC 63.0 120.00 WLD from CA-CA-CB CT-CC-NC 70.0 120.00 WLD from CT-CC-NA CA-CB-CA 63.0 117.30 WLD from CA-CB-CB CC-NC-CV 70.0 111.00 WLD from CB-NC-CQ CW-CV-H4 50.0 120.00 WLD from CC-CV-H4 CC-CT-H1 50.0 109.50 WLD from C -CT-H1 NC-CC-N2 70.0 120.00 WLD from CW-CC-NB CC-N2-CT 50.0 123.20 WLD from CA-N2-CT CV-CW-N2 70.0 120.00 WLD from CC-CW-NA CC-N2-CT 50.0 123.20 WLD from CA-N2-CT CT-CC-N2 70.0 120.00 WLD from CT-CC-NA N2-CW-H4 50.0 120.00 WLD from CC-CW-H4 CV-CW-H4 50.0 120.00 WLD from CC-CW-H4 CW-N2-H 50.0 120.00 WLD from CA-N2-H CW-CV-NC 70.0 120.00 WLD from CC-CV-NB CW-N2-CT 50.0 123.20 WLD from CA-N2-CT NC-CV-H4 50.0 120.00 WLD from CC-CV-H4 CC-CT-N2 63.0 113.10 WLD from CC-CT-CT CC-CT-CY 63.0 110.00 WLD from CT-CT-CY N2-CT-CY 63.0 110.00 WLD from CT-CT-CY SH-CT-OH 60.0 109.50 WLD from C -CT-OH CA-CT-S 60.0 109.50 WLD gross estimate CC-NB-OS 70.0 117.00 WLD from CC-NB-CR NB-CC-OS 70.0 120.00 WLD from NA-CR-NA NB-CC-NB 70.0 120.00 WLD from NA-CR-NA OS-CC-OS 70.0 120.00 WLD from NA-CR-NA CC-NB-CC 70.0 117.00 WLD from CC-NB-CR CC-OS-NB 60.0 117.00 WLD from C -OS-CT CA-OS-CC 60.0 117.00 WLD from C -OS-CT N -CT-S 50.0 114.70 WLD from CT-CT-S OH-CT-N 80.0 109.70 WLD from CT-CT-N A -A -Q2 0. 127.74 (found in crystallographic water with 3 bonds) A -D2-D2 50.0 180.00 Junmei et al, 1999 A -D3-A 35.0 119.50 combination of 2 A -D3-D3 50.0 119.88 combination of 5 A -D3-D4 50.0 120.00 Junmei et al, 1999 A -D3-DA 50.0 123.30 combination of 2 A -D3-DJ 50.0 119.70 combination of 2 A -D3-J3 50.0 119.10 A -D3-Q2 50.0 113.00 Junmei et al, 1999 A -D4-A 35.0 109.50 combination of 4 A -D4-D2 46.2 109.88 combination of 4 A -D4-D3 50.0 109.50 combination of 3 A -D4-D4 50.0 109.50 combination of 4 A -D4-DA 48.5 109.50 combination of 10 A -D4-DJ 50.0 109.50 combination of 5 A -D4-J3 50.0 109.50 combination of 5 A -D4-J4 50.0 109.50 combination of 4 A -D4-P 35.0 109.50 RSM, estimated A -D4-Q2 46.2 109.50 combination of 4 A -D4-R1 50.0 109.50 combination of 2 A -D4-R2 50.0 108.50 (6-31g* opt value) A -D4-R3 50.0 106.50 Junmei et al 99 A -D4-T2 50.0 109.50 combination of 2 A -DA-DA 41.4 122.72 combination of 7 A -DA-DJ 46.2 120.95 combination of 8 A -DA-J3 46.2 120.76 combination of 4 A -DA-JA 45.0 120.15 combination of 6 A -DA-T2 35.0 122.60 RSM, from xray data A -DJ-D3 50.0 115.00 Junmei et al, 1999 A -DJ-D4 50.0 115.00 Junmei et al, 1999 A -DJ-DA 50.0 120.00 WLD from (A -DJ-C) A -DJ-DJ 50.0 120.00 Junmei et al, 1999 A -DJ-J3 50.0 120.00 Junmei et al, 1999 A -DJ-Q1 50.0 119.50 combination of 2 A -DJ-Q2 50.0 111.33 combination of 3 A -J3-A 35.0 120.00 combination of 2 A -J3-D3 50.0 121.20 for unmethylated n.a. bases,chngd bsd NMA nmodes A -J3-D4 50.0 118.22 combination of 2 A -J3-DA 45.0 120.49 combination of 7 A -J3-DJ 47.9 120.70 combination of 7 A -J4-A 35.0 109.50 combination of 2 A -J4-D4 50.0 109.50 combination of 2 A -J4-T4 30.0 115.43 combination of 2 A -Q2-A 100. 104.52 TIP3P water A -Q2-D4 55.0 108.50 A -Q2-DA 50.0 113.00 replacement in tyr A -Q2-DJ 50.0 113.00 (not used in tyr anymore) A -T2-A 35.0 92.07 AA cys A -T2-D4 43.0 96.00 changed from 44.0 based on methanethiol nmodes D2-D2-D4 75.0 180.00 combination of 2 D2-D2-DA 70.0 180.00 combination of 2 D2-D4-D4 58.7 109.83 combination of 3 D2-D4-DA 40.0 111.00 RSM, based on CSD analysis D2-D4-Q2 50.0 110.00 combination of 4 D2-DA-DA 70.0 126.55 combination of 2 D2-DA-Q2 70.0 113.70 RSM, based on Xray analysis D3-D3-D3 63.0 120.00 Junmei et al, 1999 D3-D3-D4 70.0 119.90 combination of 3 D3-D3-DA 63.0 117.00 changed from 85.0 bsd on C6H6 nmodes; J3 cyt D3-D3-DJ 63.0 120.70 changed from 85.0 bsd on C6H6 nmodes; J3 thy D3-D3-J3 70.0 121.20 D3-D3-Q2 80.0 125.00 Junmei et al, 1999 D3-D4-D4 63.0 111.00 Junmei et al, 1999 (last change: Mar24,99) D3-D4-Q2 50.0 109.50 Junmei et al, 1999 D3-DA-J3 70.0 120.10 D3-DA-JA 70.0 121.50 D3-DJ-J3 70.0 114.10 D3-DJ-Q1 80.0 125.30 D3-J3-D4 70.0 121.20 D3-J3-DJ 70.0 121.60 D3-Q2-D4 60.0 117.00 Junmei et al, 1999 D4-D2-J1 80.0 180.00 Junmei et al, 1999 D4-D3-DJ 70.0 119.70 D4-D4-D4 40.0 109.50 D4-D4-DA 60.8 113.30 combination of 6 D4-D4-DJ 63.0 112.10 combination of 2 D4-D4-J3 72.5 110.02 combination of 4 D4-D4-J4 80.0 111.20 combination of 2 D4-D4-P 50.0 109.50 RSM, estimated D4-D4-Q2 50.0 109.50 combination of 2 D4-D4-R1 50.0 109.00 D4-D4-R2 50.0 108.50 (6-31g* opt value) D4-D4-R3 50.0 108.00 Junmei et al 99 D4-D4-R4 50.0 106.00 Junmei et al,99 D4-D4-T2 50.0 111.65 combination of 2 D4-DA-DA 70.0 127.68 combination of 4 D4-DA-DJ 66.5 124.30 combination of 2 D4-DA-J3 70.0 120.00 RSM, based on DJ-DA-J3 D4-DA-JA 70.0 121.40 combination of 3 D4-DA-Q2 70.0 115.07 combination of 3 D4-DA-TA 70.0 120.30 RSM, estimated from xray data D4-DJ-D4 63.0 117.00 Junmei et al, 1999 D4-DJ-DA 70.0 120.00 combination of 3 D4-DJ-J3 70.0 118.30 combination of 2 D4-DJ-JA 70.0 120.00 AA his D4-DJ-Q1 75.0 123.45 combination of 2 D4-DJ-Q2 80.0 112.50 combination of 2 D4-DJ-QN 70.0 117.00 D4-J3-D4 63.3 116.53 combination of 3 D4-J3-DA 65.0 123.97 combination of 4 D4-J3-DJ 66.0 121.06 combination of 5 D4-J4-D4 50.0 109.50 combination of 2 D4-J4-T4 50.0 121.20 combination of 2 D4-P -Q2 100.0 104.80 RSM, from CSD analysis D4-P -QN 100.0 108.00 RSM, from CSD analysis D4-Q2-D4 60.0 109.50 D4-Q2-DJ 57.5 118.22 combination of 2 D4-T2-D4 62.0 98.90 AA met D4-T2-T2 68.0 103.70 AA cyx (SCHERAGA JPC 79,1428) DA-D4-DA 50.0 109.50 RSM, assumed DA-D4-J3 71.5 109.90 combination of 2 DA-D4-J4 80.0 111.20 WLD from DJ-D4-J4 DA-D4-Q2 58.7 109.90 combination of 3 DA-D4-R1 50.0 111.75 combination of 2 DA-D4-R2 50.0 113.50 WLD guess DA-D4-R3 50.0 113.00 WLD guess DA-D4-T2 50.0 109.30 RSM, from xray DA-DA-DA 64.8 116.78 combination of 4 DA-DA-DJ 63.0 116.60 combination of 4 DA-DA-J3 68.8 118.12 combination of 6 DA-DA-JA 70.0 117.50 combination of 2 DA-DA-Q2 70.0 113.91 combination of 3 DA-DA-R1 70.0 121.00 Junmei et al,99 DA-DA-R2 70.0 119.40 combination of 2 DA-DA-R3 70.0 118.80 Junmei et al,99 DA-DA-R4 70.0 118.80 Junmei et al,99 DA-DA-T4 70.0 120.00 combination of 2 DA-DA-TA 70.0 109.20 RSM, based on Xray analysis DA-DJ-DA 63.0 127.45 combination of 2 DA-DJ-DJ 63.0 117.95 combination of 6 DA-DJ-J3 71.7 122.13 combination of 6 DA-DJ-JA 70.0 127.80 combination of 3 DA-DJ-Q1 75.0 120.00 combination of 2 DA-DJ-Q2 70.0 122.50 combination of 4 DA-DJ-QN 70.0 120.00 WLD from DA-DJ-Q2 DA-J3-DA 63.3 122.80 combination of 3 DA-J3-DJ 70.0 118.33 combination of 7 DA-JA-DA 70.0 114.24 combination of 5 DA-JA-DJ 70.0 111.65 combination of 6 DA-Q2-DA 70.0 106.30 RSM, estimated from xray analysis DA-Q2-DJ 70.0 104.66 combination of 3 DA-T2-DA 80.0 90.10 RSM, from xray DA-T4-J4 62.0 107.10 combination of 2 DA-T4-Q1 100.0 107.80 RSM, estimated from xray data, WLD QN->O DA-T4-QN 100.0 107.80 combination of 2 DA-TA-DA 62.0 89.30 RSM, estimated from xray data DJ-D4-J3 63.0 105.85 combination of 2 DJ-D4-J4 80.0 111.20 AA amino terminal residues DJ-D4-Q2 61.0 109.70 combination of 3 DJ-DA-DJ 63.0 120.00 RSM, estimated DJ-DA-J3 70.0 121.75 combination of 2 DJ-DA-JA 70.0 115.37 combination of 3 DJ-DA-T2 70.0 110.20 RSM, from xray data DJ-DJ-DJ 63.0 119.20 changed from 85.0 bsd on C6H6 nmodes; J3 gua DJ-DJ-J3 70.0 106.57 combination of 4 DJ-DJ-JA 70.0 118.90 combination of 4 DJ-DJ-Q1 80.0 124.40 combination of 2 DJ-DJ-Q2 73.3 112.95 combination of 3 DJ-J3-DJ 70.0 123.20 combination of 2 DJ-Q2-DJ 55.0 120.40 RSM, estimated J3-D4-J3 50.0 109.50 RSM, estimated J3-D4-Q2 65.0 109.60 combination of 2 J3-D4-T2 50.0 114.70 WLD from D4-D4-S J3-DA-J3 70.0 118.67 combination of 3 J3-DA-JA 70.0 120.96 combination of 5 J3-DA-Q2 70.0 116.40 RSM, estimated J3-DA-T2 70.0 123.20 RSM, estimated J3-DJ-J3 70.0 113.13 combination of 3 J3-DJ-JA 70.0 122.40 combination of 2 J3-DJ-Q1 77.5 123.10 combination of 4 J4-T4-J4 100.0 106.80 combination of 3 J4-T4-Q1 100.0 107.10 RSM, estimated from xray data, WLD QN->O J4-T4-QN 100.0 107.10 combination of 2 JA-DA-JA 70.0 129.10 JA-DA-Q2 70.0 114.60 RSM, from xray data JA-DA-T2 70.0 113.60 RSM, from xray data JA-DA-TA 70.0 115.50 RSM, estimated from xray data JA-DJ-Q1 80.0 122.50 Q1-DJ-Q1 80.0 126.00 AA COO- terminal residues Q1-DJ-Q2 80.0 122.50 combination of 2 Q1-T4-Q1 140.0 119.70 RSM, estimated from xray data, WLD QN->O Q2-D4-Q2 160.0 101.00 Junmei et al, 1999 Q2-D4-T2 50.0 111.70 combination of 2 Q2-DJ-Q2 70.0 117.40 RSM, estimated QN-DJ-QN 80.0 126.00 AA GLU (SCH JPC 79,2379) QN-T4-QN 140.0 119.70 combination of 2 R1-D4-R1 77.0 109.10 JDJ,13,(1992),963; A -QN-J3 50.0 109.50 INCORRECT HYDROGEN A -JN-J3 50.0 109.50 INCORRECT HYDROGEN A -D3-D2 50.0 119.10 WLD from A -D3-J3 A -D3-J1 50.0 119.10 WLD from A -D3-J3 A -D3-JA 50.0 119.10 WLD from A -D3-J3 A -D3-R1 50.0 119.10 WLD from A -D3-J3 A -D3-R2 50.0 119.10 WLD from A -D3-J3 A -D3-R3 50.0 119.10 WLD from A -D3-J3 A -D3-R4 50.0 119.10 WLD from A -D3-J3 A -D3-T2 50.0 119.10 WLD from A -D3-J3 A -D3-T4 50.0 119.10 WLD from A -D3-J3 A -D4-JA 50.0 109.50 WLD from A -D4-J3 A -D4-TA 50.0 109.50 WLD from A -D4-T2 A -D4-R4 50.0 105.00 WLD gross estimate A -DA-Q2 45.0 120.15 WLD from A -DA-JA A -DA-D4 50.0 120.00 WLD from A -D3-D4 A -DA-TA 35.0 122.60 WLD from A -DA-T2 A -D4-T4 30.0 115.43 WLD from A- J4-T4 A -DJ-A 50.0 119.10 WLD from A -D3-J3 A -DJ-JA 50.0 120.00 WLD gross estimate A -DJ-T2 50.0 120.00 WLD gross estimate A -JA-DA 50.0 121.20 WLD from A -J3-D3 A -JA-D3 50.0 121.20 WLD from A -J3-D3 A -J3-D2 46.2 111.00 WLD gross estimate A -J3-JA 45.0 120.49 WLD from A -J3-DA A -J3-J3 45.0 120.49 WLD from A -J3-DA A -J3-J4 50.0 118.22 WLD from A -J3-D4 A -J3-Q2 45.0 120.49 WLD from A -J3-DA A -J3-T2 45.0 120.49 WLD from A -J3-DA A -J3-T4 45.0 120.49 WLD from A -J3-DA A -J3-TA 45.0 120.49 WLD from A -J3-DA A -JA-DJ 47.9 120.70 WLD from A -J3-DJ A -JA-JA 47.9 120.70 WLD from A -J3-DJ A -JA-T4 47.9 120.70 WLD from A -J3-DJ A -J4-DJ 30.0 115.43 WLD from A -J4-T4 A -J4-J3 30.0 115.43 WLD from A -J4-T4 A -J4-QN 50.0 109.50 WLD from A -D4-J3 A -JN-DJ 30.0 115.43 WLD from A -J4-T4 A -JN-T4 30.0 115.43 WLD from A -J4-T4 A -Q2-D3 50.0 113.00 WLD from A -Q2-DA A -Q2-Q2 50.0 113.00 WLD from A -Q2-DA A -T2-DJ 62.0 98.90 WLD from D4-T2-D4 A -T2-T2 68.0 103.70 WLD from D4-T2-T2 A -T2-D3 62.0 98.90 WLD from D4-T2-D4 A -TA-DJ 62.0 98.90 WLD from DJ-T2-DJ A -Q2-JA 50.0 113.50 WLD from A -Q2-DJ A -Q2-T4 50.0 113.00 WLD from A -Q2-DJ A -Q2-J3 50.0 109.50 WLD from A -Q2-DJ A -DA-D3 46.2 120.76 WLD from A -DA-J3 A -T2-D2 43.0 96.00 WLD from A -T2-D4 D2-D2-D2 70.0 180.00 WLD from DJ-D2-D2 D2-D2-R1 70.0 180.00 WLD from DJ-D2-D2 D2-D2-R2 70.0 180.00 WLD from DJ-D2-D2 D2-D2-R3 70.0 180.00 WLD from DJ-D2-D2 D2-D2-R4 70.0 180.00 WLD from DJ-D2-D2 D2-D2-D3 70.0 180.00 WLD from DJ-D2-D2 D2-D2-DJ 70.0 180.00 WLD from DJ-D2-D2 D2-D2-Q2 70.0 180.00 WLD from DJ-D2-D2 D2-D3-D2 63.0 120.00 WLD from D3-D3-D3 D2-D3-D3 63.0 120.00 WLD from D3-D3-D3 D2-D3-D4 63.0 120.00 WLD from D3-D3-D3 D2-D3-J3 63.0 120.00 WLD from D3-D3-D3 D2-D3-JA 63.0 120.00 WLD from D3-D3-D3 D2-D4-DJ 40.0 111.00 WLD from D2-D4-DA D2-D4-D3 40.0 111.00 WLD from D2-D4-DA D2-D4-J3 40.0 111.00 WLD from D2-D4-DA D2-D4-JA 40.0 111.00 WLD from D2-D4-DA D2-D4-T2 80.0 111.20 WLD from DJ-J4-T4 D2-D4-TA 80.0 111.20 WLD from DJ-J4-T4 D2-D4-T4 80.0 111.20 WLD from DJ-J4-T4 D2-DJ-D3 70.0 126.55 WLD from D2-DA-DA D2-DJ-D4 70.0 126.55 WLD from D2-DA-DA D2-DJ-DA 70.0 126.55 WLD from D2-DA-DA D2-DJ-DJ 70.0 126.55 WLD from D2-DA-DA D2-DJ-JA 70.0 126.55 WLD from D2-DA-DA D2-DJ-J3 70.0 126.55 WLD from D2-DA-DA D2-DJ-Q1 80.0 125.30 WLD from D3-DJ-Q1 D2-DJ-Q2 80.0 125.30 WLD from D3-DJ-Q1 D2-DJ-QN 80.0 125.30 WLD from D3-DJ-Q1 D2-DJ-TA 70.0 120.00 WLD from DA-DA-T4 D2-J3-DJ 70.0 126.55 WLD from D2-DA-DA D2-J3-D3 70.0 126.55 WLD from D2-DA-DA D2-JA-D3 70.0 126.55 WLD from D2-DA-DA D2-JA-DJ 70.0 126.55 WLD from D2-DA-DA D2-T2-D4 62.0 96.00 WLD gross estimate D2-T2-DJ 80.0 90.10 WLD from DA-T2-DA D2-Q2-D4 57.5 118.22 WLD from D4-Q2-DJ D3-D2-D3 70.0 180.00 WLD from DJ-D2-D2 D3-D2-J1 70.0 180.00 WLD from DJ-D2-D2 D3-JA-J1 70.0 180.00 WLD from DJ-D2-D2 D3-J1-D2 70.0 180.00 WLD from DJ-D2-D2 D3-D3-R1 63.0 120.00 WLD from D3-D3-D3 D3-D3-R2 63.0 120.00 WLD from D3-D3-D3 D3-D3-R3 63.0 120.00 WLD from D3-D3-D3 D3-D3-R4 63.0 120.00 WLD from D3-D3-D3 D3-D3-T2 63.0 120.00 WLD from D3-D3-D3 D3-D3-TA 63.0 120.00 WLD from D3-D3-D3 D3-D3-T4 63.0 120.00 WLD from D3-D3-D3 D3-D3-J1 63.0 120.00 WLD from D3-D3-D3 D3-D3-JA 63.0 120.00 WLD from D3-D3-D3 D3-D3-T4 70.0 120.00 WLD from DA-DA-T4 D3-D4-D3 50.0 109.50 WLD from J3-D4-J3 D3-D4-DJ 63.0 105.85 WLD from DJ-D4-J3 D3-D4-J3 50.0 109.50 WLD from J3-D4-J3 D3-D4-JA 50.0 109.50 WLD from J3-D4-J3 D3-D4-J4 50.0 109.50 WLD from J3-D4-J3 D3-D4-R1 50.0 114.00 WLD from D4-D4-DA D3-D4-R2 50.0 114.00 WLD from D4-D4-DA D3-D4-R3 50.0 114.00 WLD from D4-D4-DA D3-D4-R4 50.0 114.00 WLD from D4-D4-DA D3-D4-T2 80.0 111.20 WLD from DJ-J4-T4 D3-D4-TA 80.0 111.20 WLD from DJ-J4-T4 D3-D4-T4 80.0 111.20 WLD from DJ-J4-T4 D3-DJ-DJ 63.0 120.70 WLD from D3-D3-DJ D3-DJ-Q2 63.0 120.00 WLD gross estimate D3-DJ-T2 80.0 125.30 WLD from D3-DJ-Q1 D3-J3-J3 70.0 120.00 WLD gross estimate D3-J3-Q2 70.0 120.00 WLD gross estimate D3-JA-Q2 70.0 117.80 WLD from DA-JA-DA D3-JA-JA 70.0 117.80 WLD from DA-JA-DA D3-JA-J3 70.0 117.80 WLD from DA-JA-DA D3-JA-D3 70.0 117.80 WLD from DA-JA-DA D3-JA-D4 70.0 117.80 WLD from DA-JA-DA D3-JA-DJ 70.0 117.80 WLD from DA-JA-DA D3-DA-DJ 68.8 118.12 WLD from DA-DA-J3 D3-DA-Q2 70.0 113.91 WLD from DA-DA-Q2 D3-DJ-D4 70.0 119.70 WLD from D4-D3-DJ D3-DJ-D3 70.0 114.10 WLD from D3-DJ-J3 D3-DJ-JA 70.0 114.10 WLD from D3-DJ-J3 D3-DJ-JN 70.0 114.10 WLD from D3-DJ-J3 D3-DJ-QN 70.0 120.00 WLD from DA-DJ-Q2 D3-DJ-T1 70.0 121.00 WLD gross estimate D3-DJ-TA 70.0 120.00 WLD from DA-DA-T4 D3-J3-D3 70.0 121.60 WLD from D3-J3-DJ D3-J3-QN 70.0 121.60 WLD from D3-J3-DJ D3-JA-T4 70.0 120.00 WLD from DA-DA-TA D3-Q2-DJ 57.5 118.22 WLD from D4-Q2-DJ D3-Q2-JA 57.5 118.22 WLD from D4-Q2-DJ D3-T2-D3 80.0 90.10 WLD from DA-T2-DA D3-T2-DJ 80.0 90.10 WLD from DA-T2-DA D3-T2-T2 68.0 103.70 WLD from D4-T2-T2 D3-T2-TA 68.0 103.70 WLD from D4-T2-T2 D3-T2-T4 68.0 103.70 WLD from D4-T2-T2 D3-T4-D4 62.0 107.10 WLD from DJ-T4-J4 D3-T4-J4 62.0 107.10 WLD from DJ-T4-J4 D3-T4-JA 62.0 107.10 WLD from DJ-T4-J4 D3-T4-Q1 100.0 107.80 WLD from DA-T4-Q1 D3-T4-QN 100.0 107.80 WLD from DA-T4-QN D3-TA-D3 62.0 98.90 WLD from D4-T2-D4 D3-TA-D4 62.0 98.90 WLD from D4-T2-D4 D3-TA-DJ 62.0 98.90 WLD from D4-T2-D4 D3-TA-TA 68.0 103.70 WLD from D4-T2-T2 D4-D3-D4 63.0 117.00 WLD from D4-DJ-D4 D4-D3-Q2 80.0 125.00 WLD from D3-D3-Q2 D4-D3-R1 80.0 125.00 WLD from D3-D3-Q2 D4-D3-R2 80.0 125.00 WLD from D3-D3-Q2 D4-D3-R3 80.0 125.00 WLD from D3-D3-Q2 D4-D3-R4 80.0 125.00 WLD from D3-D3-Q2 D4-D3-JA 70.0 119.70 WLD from D4-D3-DJ D4-D3-DA 70.0 119.70 WLD from D4-D3-DJ D4-D3-J3 70.0 119.70 WLD from D4-D3-DJ D4-D3-T2 70.0 119.70 WLD from D4-D3-DJ D4-D3-TA 70.0 119.70 WLD from D4-D3-DJ D4-D3-T4 70.0 119.70 WLD from D4-D3-DJ D4-D4-JA 72.5 110.02 WLD from D4-D4-J3 D4-D4-T4 50.0 121.20 WLD from D4-J4-T4 D4-D4-TA 50.0 121.20 WLD from D4-J4-T4 D4-DA-QA 70.0 117.50 WLD from DA-DA-JA D4-DA-D4 70.0 117.50 WLD from DA-DA-JA D4-DJ-DJ 70.0 122.50 WLD from D4-DA-DA D4-DJ-JN 63.0 117.00 WLD from D4-DJ-D4 D4-DJ-T2 80.0 125.30 WLD from D3-DJ-Q1 D4-DJ-R1 70.0 120.00 WLD from D4-DJ-DA D4-DJ-R2 70.0 120.00 WLD from D4-DJ-DA D4-DJ-R3 70.0 120.00 WLD from D4-DJ-DA D4-DJ-R4 70.0 120.00 WLD from D4-DJ-DA D4-DJ-T1 70.0 121.00 WLD gross estimate D4-DJ-TA 63.0 117.00 WLD from D4-DJ-D4 D4-J3-JA 65.0 123.97 WLD from D4-J3-DA D4-J3-JA 65.0 123.97 WLD from D4-J3-DA D4-J3-J3 70.0 120.00 WLD gross estimate D4-J3-QN 66.0 121.06 WLD from D4-J3-DJ D4-J3-Q2 66.0 121.06 WLD from D4-J3-DJ D4-J3-T2 65.0 120.00 WLD gross estimate D4-J3-T4 65.0 120.00 WLD gross estimate D4-J3-TA 65.0 120.00 WLD gross estimate D4-J4-QN 80.0 111.20 WLD from DJ-D4-J4 D4-J4-J3 80.0 111.20 WLD from DJ-D4-J4 D4-J4-DJ 80.0 111.20 WLD from DJ-D4-J4 D4-JA-DJ 70.0 120.00 WLD gross estimate D4-JA-J3 70.0 120.00 WLD gross estimate D4-JA-DA 70.0 120.00 WLD gross estimate D4-JA-D4 70.0 120.00 WLD gross estimate D4-JA-JA 70.0 120.00 WLD gross estimate D4-JA-T4 70.0 120.00 WLD gross estimate D4-Q2-DA 57.5 118.22 WLD from D4-Q2-DJ D4-Q2-JA 57.5 118.22 WLD from D4-Q2-DJ D4-Q2-J3 57.5 118.22 WLD from D4-Q2-DJ D4-Q2-Q2 57.5 118.22 WLD from D4-Q2-DJ D4-Q2-T4 60.0 109.50 WLD from D4-Q2-D4 D4-T2-DJ 62.0 98.00 WLD gross estimate D4-T2-D3 62.0 98.00 WLD gross estimate D4-T2-J3 62.0 98.00 WLD gross estimate D4-T2-JA 62.0 98.00 WLD gross estimate D4-T2-T4 68.0 103.70 WLD from D4-T2-T2 D4-T4-T2 68.0 103.70 WLD from D4-T2-T2 D4-T4-TA 68.0 103.70 WLD from D4-T2-T2 D4-T4-DJ 62.0 107.10 WLD from DJ-T4-J4 D4-T4-D4 62.0 103.00 WLD gross estimate D4-T4-DA 62.0 103.00 WLD gross estimate D4-T4-J4 60.0 106.80 WLD gross estimate D4-T4-Q1 100.0 107.10 WLD from J4-T4-Q1 D4-T4-Q2 60.0 107.10 WLD gross estimate D4-T4-QN 60.0 107.10 WLD gross estimate D4-TA-DJ 62.0 98.90 WLD from D4-T2-D4 D4-TA-DA 62.0 98.90 WLD from D4-T2-D4 D4-TA-T4 68.0 103.70 WLD from D4-T2-T2 D4-TA-T2 68.0 103.70 WLD from D4-T2-T2 DA-D3-J3 63.0 117.00 WLD from D3-D3-DA DA-D3-DA 63.0 117.00 WLD from D3-D3-DA DA-D3-DJ 63.0 117.00 WLD from D3-D3-DA DA-D3-JA 63.0 117.00 WLD from D3-D3-DA DA-D4-D3 63.0 105.85 WLD from DJ-D4-J3 DA-D4-DJ 63.0 105.85 WLD from DJ-D4-J3 DA-D4-T4 80.0 111.20 WLD from DJ-J4-T4 DA-D4-TA 80.0 111.20 WLD from DJ-J4-T4 DA-D4-JA 63.0 105.85 WLD from DJ-D4-J3 DA-DA-D3 68.8 118.12 WLD from DA-DA-J3 DA-DA-QA 70.0 117.50 WLD from DA-DA-JA DA-DJ-QA 70.0 117.50 WLD from DA-DA-JA DA-DJ-D3 63.0 120.70 WLD from D3-D3-DJ DA-DJ-JN 63.0 120.70 WLD from D3-D3-DJ DA-DJ-J4 70.0 120.00 WLD from DA-DA-J4 DA-DJ-R1 70.0 121.00 WLD from DA-DA-R1 DA-DJ-R2 70.0 119.40 WLD from DA-DA-R2 DA-DJ-R3 70.0 118.80 WLD from DA-DA-R3 DA-DJ-R4 70.0 118.80 WLD from DA-DA-R4 DA-DJ-T2 70.0 109.20 WLD from DA-DA-TA DA-DJ-T4 70.0 120.00 WLD from DA-DA-T4 DA-DJ-TA 70.0 109.20 WLD from DA-DA-TA DA-JA-JA 70.0 117.80 WLD from DA-JA-DA DA-JA-J3 70.0 117.80 WLD from DA-JA-DA DA-JA-Q2 70.0 117.80 WLD from DA-JA-DA DA-J3-JA 70.0 117.80 WLD from DA-JA-DA DA-J3-J3 70.0 117.80 WLD from DA-JA-DA DA-J3-D3 70.0 117.80 WLD from DA-JA-DA DA-J3-Q2 70.0 117.80 WLD from DA-JA-DA DA-J3-QN 70.0 117.80 WLD from DA-JA-DA DA-J3-R2 70.0 117.80 WLD from DA-JA-DA DA-J3-T2 70.0 120.00 WLD from DA-DA-TA DA-J3-T4 70.0 120.00 WLD from DA-DA-TA DA-J3-TA 70.0 120.00 WLD from DA-DA-TA DA-DJ-T1 70.0 121.00 WLD gross estimate DA-JA-T2 70.0 120.00 WLD from DA-DA-TA DA-JA-T4 70.0 120.00 WLD from DA-DA-TA DA-JA-TA 70.0 120.00 WLD from DA-DA-TA DA-Q2-J3 57.5 118.22 WLD from D4-Q2-DJ DA-Q2-JA 57.5 118.22 WLD from D4-Q2-DJ DA-QA-DA 70.0 114.24 WLD from DA-JA-DA DA-QA-DJ 70.0 114.24 WLD from DA-JA-DA DA-Q2-T4 57.5 113.00 WLD gross estimate DA-T4-DA 62.0 107.10 WLD from DJ-T4-J4 DA-T4-JA 62.0 107.10 WLD from DJ-T4-J4 DA-T4-JN 62.0 107.10 WLD from DJ-T4-J4 DA-T4-Q2 100.0 107.80 WLD from DA-T4-QN DA-TA-JA 62.0 107.00 WLD gross estimate DA-TA-J3 62.0 107.00 WLD gross estimate DA-TA-TA 68.0 103.70 WLD from D4-T2-T2 DA-TA-T2 68.0 103.70 WLD from D4-T2-T2 DA-TA-T4 68.0 103.70 WLD from D4-T2-T2 DJ-D2-J1 70.0 180.00 WLD from DJ-D2-D2 DJ-D3-D2 63.0 119.20 WLD from DJ-DJ-DJ DJ-D3-DJ 63.0 119.20 WLD from DJ-DJ-DJ DJ-D3-JA 70.0 117.50 WLD from DA-DA-JA DJ-D3-Q2 63.0 120.00 WLD from D3-D3-D3 DJ-D3-R1 63.0 120.00 WLD from D3-D3-D3 DJ-D3-R2 63.0 120.00 WLD from D3-D3-D3 DJ-D3-R3 63.0 120.00 WLD from D3-D3-D3 DJ-D3-R4 63.0 120.00 WLD from D3-D3-D3 DJ-D3-TA 70.0 120.00 WLD from DA-DA-T4 DJ-D3-T2 63.0 120.00 WLD from D3-D3-D3 DJ-D4-DJ 40.0 109.50 WLD from D4-D4-D4 DJ-D4-JA 63.0 105.85 WLD from DJ-D4-J3 DJ-D4-R1 50.0 114.00 WLD from D4-D4-DA DJ-D4-R2 50.0 114.00 WLD from D4-D4-DA DJ-D4-R3 50.0 114.00 WLD from D4-D4-DA DJ-D4-R4 50.0 114.00 WLD from D4-D4-DA DJ-D4-T2 80.0 111.20 WLD from DJ-J4-T4 DJ-D4-TA 63.0 111.00 WLD gross estimate DJ-D4-T4 80.0 111.20 WLD from DJ-J4-T4 DJ-D3-J3 70.0 117.50 WLD from DA-DA-JA DJ-DA-Q2 70.0 113.91 WLD from DA-DA-Q2 DJ-DA-QA 70.0 117.50 WLD from DA-DA-JA DJ-DA-T4 70.0 120.00 WLD from DA-DA-T4 DJ-DA-TA 70.0 120.00 WLD from DA-DA-TA DJ-DJ-JN 70.0 120.00 WLD from D4-DJ-JA DJ-DJ-J4 70.0 120.00 WLD from D4-DJ-JA DJ-DJ-T1 63.0 120.00 WLD from D3-D3-D3 DJ-DJ-T2 70.0 120.00 WLD from DA-DA-T4 DJ-DJ-T4 70.0 120.00 WLD from DA-DA-T4 DJ-DJ-TA 63.0 116.25 WLD from DA-DJ-DJ DJ-DJ-QN 70.0 120.00 WLD from DA-DJ-Q2 DJ-DJ-QA 70.0 120.00 WLD from DA-DJ-Q2 DJ-DJ-R1 70.0 121.00 WLD from DA-DA-R1 DJ-DJ-R2 70.0 119.40 WLD from DA-DA-R2 DJ-DJ-R3 70.0 118.80 WLD from DA-DA-R3 DJ-DJ-R4 70.0 118.80 WLD from DA-DA-R4 DJ-J3-J4 70.0 121.20 WLD from D3-J3-D4 DJ-J3-JN 70.0 121.20 WLD from D3-J3-D4 DJ-J3-Q2 70.0 117.80 WLD from DA-JA-DA DJ-J3-R1 70.0 117.80 WLD from DA-JA-DA DJ-J3-R2 70.0 117.80 WLD from DA-JA-DA DJ-J3-R3 70.0 117.80 WLD from DA-JA-DA DJ-J3-R4 70.0 117.80 WLD from DA-JA-DA DJ-J3-T4 70.0 121.20 WLD from D3-J3-D4 DJ-J4-T4 80.0 111.20 WLD from DJ-D4-J4 DJ-JA-DJ 70.0 123.20 WLD from DJ-J3-DJ DJ-JA-J1 70.0 180.00 WLD from DJ-D2-D2 DJ-JA-J3 70.0 117.80 WLD from DA-JA-DA DJ-JA-JA 70.0 117.80 WLD from DA-JA-DA DJ-JA-Q2 70.0 117.80 WLD from DA-JA-DA DJ-JA-Q1 70.0 117.80 WLD from DA-JA-DA DJ-JA-TA 70.0 110.20 WLD from DJ-DA-T2 DJ-JA-T4 70.0 120.00 WLD from DA-DA-TA DJ-J3-J3 70.0 117.80 WLD from DA-JA-DA DJ-J3-JA 70.0 120.00 WLD from DA-J3-DA DJ-J3-QN 70.0 120.00 WLD from DA-DJ-Q2 DJ-J3-T2 65.0 120.00 WLD gross estimate DJ-J3-TA 65.0 120.00 WLD gross estimate DJ-J4-QN 80.0 111.20 WLD from DJ-D4-J4 DJ-JN-DJ 70.0 123.20 WLD from DJ-J3-DJ DJ-JN-J3 70.0 123.20 WLD from DJ-J3-DJ DJ-JN-T4 80.0 111.20 WLD from DJ-D4-J4 DJ-Q1-DJ 70.0 123.20 WLD from DJ-J3-DJ DJ-Q2-JA 70.0 117.80 WLD from DA-JA-DA DJ-Q2-J3 70.0 117.80 WLD from DA-JA-DA DJ-Q2-T4 57.5 118.22 WLD from D4-Q2-DJ DJ-Q2-Q2 57.5 118.22 WLD from D4-Q2-DJ DJ-R4-DJ 50.0 120.00 WLD gross estimate DJ-T2-DJ 80.0 90.10 WLD from DA-T2-DA DJ-T2-J3 80.0 90.10 WLD from DA-T2-DA DJ-T2-R2 62.0 96.00 WLD gross estimate DJ-T2-T2 68.0 103.70 WLD from D4-T2-T2 DJ-T2-TA 68.0 103.70 WLD from D4-T2-T2 DJ-T4-T2 68.0 103.70 WLD from D4-T2-T2 DJ-T4-DJ 62.0 98.90 WLD from D4-T2-D4 DJ-T4-J3 62.0 107.10 WLD from DA-T4-J4 DJ-T4-J4 62.0 107.10 WLD from DA-T4-J4 DJ-T4-JA 62.0 107.10 WLD from DA-T4-J4 DJ-T4-JN 62.0 107.10 WLD from DA-T4-J4 DJ-T4-Q1 100.0 107.80 WLD from DA-T4-Q1 DJ-T4-QN 60.0 107.80 WLD gross estimate DJ-T4-Q2 60.0 107.80 WLD gross estimates DJ-TA-TA 68.0 103.70 WLD from D4-T2-T2 DJ-TA-DJ 62.0 98.90 WLD from D4-T2-D4 DJ-TA-DA 62.0 98.90 WLD from D4-T2-D4 DJ-TA-J3 62.0 98.90 WLD from D4-T2-D4 J1-D2-J3 70.0 180.00 WLD from DJ-D2-D2 J1-D2-JA 70.0 180.00 WLD from DJ-D2-D2 J1-D2-T2 70.0 180.00 WLD from DJ-D2-D2 J3-D3-J3 63.0 117.00 WLD from D3-D3-DA J3-D3-JA 70.0 113.13 WLD from J3-DJ-J3 J3-D3-JN 70.0 113.13 WLD from J3-DJ-J3 J3-D3-T2 70.0 123.20 WLD from J3-DA-T2 J3-D3-TA 63.0 120.00 WLD from D3-D3-D3 J3-D3-Q2 63.0 120.00 WLD from D3-D3-D3 J3-DA-TA 70.0 122.40 WLD from J3-DJ-JA J3-DA-T4 70.0 122.40 WLD from J3-DJ-JA J3-DJ-TA 70.0 122.40 WLD from J3-DJ-JA J3-DJ-T2 70.0 122.40 WLD from J3-DJ-JA J3-DJ-R1 70.0 122.40 WLD from J3-DJ-JA J3-DJ-R2 70.0 122.40 WLD from J3-DJ-JA J3-DJ-R3 70.0 122.40 WLD from J3-DJ-JA J3-DJ-R4 70.0 122.40 WLD from J3-DJ-JA J3-DJ-Q2 70.0 122.50 WLD from DA-DJ-Q2 J3-DJ-QN 70.0 122.50 WLD from DA-DJ-Q2 J3-DJ-T1 70.0 121.00 WLD gross estimate J3-DJ-T2 70.0 123.20 WLD from J3-DA-T2 J3-DJ-JN 70.0 113.13 WLD from J3-DJ-J3 J3-D4-J4 50.0 109.50 WLD gross estimate J3-D4-JA 50.0 109.50 WLD gross estimate J3-D4-T4 80.0 111.20 WLD from DJ-J4-T4 J3-D4-TA 80.0 111.20 WLD from DJ-J4-T4 J3-T4-Q2 60.0 107.80 WLD gross estimates J3-D4-R1 50.0 114.00 WLD from D4-D4-DA J3-D4-R2 50.0 114.00 WLD from D4-D4-DA J3-D4-R3 50.0 114.00 WLD from D4-D4-DA J3-D4-R4 50.0 114.00 WLD from D4-D4-DA J3-DJ-T4 63.0 116.25 WLD from DA-DJ-DJ J3-J3-QN 70.0 117.80 WLD from DA-JA-DA J3-J3-JA 70.0 120.00 WLD gross estimate J3-J4-T4 50.0 109.30 WLD from DA-D4-T2 J3-JA-JA 70.0 117.80 WLD from DA-JA-DA J3-JA-Q1 70.0 117.80 WLD from DA-JA-DA J3-JA-Q2 70.0 117.80 WLD from DA-JA-DA J3-JA-QN 70.0 117.80 WLD from DA-JA-DA J3-Q2-T4 57.5 118.22 WLD from D4-Q2-DJ J3-Q2-JA 57.5 118.22 WLD from D4-Q2-DJ J3-Q2-Q2 57.5 118.22 WLD from D4-Q2-DJ J3-T4-D4 70.0 109.50 WLD gross estimate J3-T4-DA 70.0 109.50 WLD gross estimate J3-T4-Q1 100.0 107.10 WLD from J4-T4-Q1 J4-D4-Q2 50.0 109.50 WLD from D4-D4-Q2 J4-DJ-JA 70.0 120.00 WLD gross estimate J4-DJ-Q2 70.0 120.00 WLD gross estimate J4-DJ-TA 63.0 116.25 WLD from DA-DJ-DJ J4-D4-T2 50.0 111.65 WLD from D4-D4-T2 J4-T4-Q2 60.0 107.10 WLD gross estimate J4-T4-JA 60.0 107.10 WLD gross estimate JA-D3-JA 70.0 113.13 WLD from J3-DJ-J3 JA-D3-Q2 80.0 125.00 WLD from D3-D3-Q2 JA-D3-T2 70.0 123.20 WLD from J3-DA-T2 JA-D3-TA 70.0 123.20 WLD from J3-DA-T2 JA-D3-R1 70.0 122.40 WLD from J3-DJ-JA JA-D3-R2 70.0 122.40 WLD from J3-DJ-JA JA-D3-R3 70.0 122.40 WLD from J3-DJ-JA JA-D3-R4 70.0 122.40 WLD from J3-DJ-JA JA-D4-TA 50.0 109.50 WLD gross estimate JA-D4-JA 50.0 109.50 WLD gross estimate JA-D4-Q2 50.0 109.50 WLD gross estimate JA-DA-T4 70.0 120.00 WLD from DA-DA-T4 JA-DJ-JA 70.0 113.13 WLD from J3-DJ-J3 JA-DJ-JN 70.0 113.13 WLD from J3-DJ-J3 JA-DJ-Q2 70.0 113.13 WLD from J3-DJ-J3 JA-DJ-QN 70.0 113.13 WLD from J3-DJ-J3 JA-DJ-R2 70.0 119.40 WLD from DA-DA-R2 JA-DJ-T1 70.0 180.00 WLD from DJ-D2-D2 JA-DJ-T2 63.0 116.25 WLD from DA-DJ-DJ JA-DJ-TA 63.0 116.25 WLD from DA-DJ-DJ JA-DJ-T4 63.0 116.25 WLD from DA-DJ-DJ JA-DJ-R1 70.0 121.00 WLD from DA-DA-R1 JA-DJ-R2 70.0 119.40 WLD from DA-DA-R2 JA-DJ-R3 70.0 118.80 WLD from DA-DA-R3 JA-DJ-R4 70.0 118.80 WLD from DA-DA-R4 JA-J3-D3 63.3 122.80 WLD form DA-J3-DA JA-J3-JA 63.3 122.80 WLD form DA-J3-DA JA-J3-Q2 63.3 122.80 WLD form DA-J3-DA JA-J3-QN 63.3 122.80 WLD form DA-J3-DA JA-J3-R2 63.3 122.80 WLD form DA-J3-DA JA-J3-T2 70.0 120.00 WLD from DA-DA-T4 JA-J3-T4 70.0 120.00 WLD from DA-DA-T4 JA-JA-JA 70.0 117.80 WLD from DA-JA-DA JA-JA-T2 70.0 120.00 WLD from DA-DA-T4 JA-JA-T4 70.0 120.00 WLD from DA-DA-T4 JA-JA-TA 70.0 120.00 WLD from DA-DA-T4 JA-Q2-JA 57.5 118.22 WLD from D4-Q2-DJ JA-Q2-T4 57.5 118.22 WLD from D4-Q2-DJ JA-T2-DJ 80.0 90.10 WLD from DA-T2-DA JA-T2-JA 62.0 98.90 WLD from D4-T2-D4 JA-T4-JA 62.0 98.90 WLD from D4-T2-D4 JA-T4-Q1 100.0 107.10 WLD from J4-T4-Q1 JA-T4-D4 100.0 107.10 WLD from J4-T4-Q1 JA-TA-JA 62.0 98.90 WLD from D4-T2-D4 JA-TA-DJ 62.0 98.90 WLD from D4-T2-D4 JN-DJ-Q1 77.5 123.10 WLD from J3-DJ-Q1 JN-DJ-Q2 63.0 120.00 WLD gross estimate JN-T4-DA 70.0 109.50 WLD gross estimate JN-T4-Q1 100.0 107.10 WLD from J4-T4-Q1 JN-T4-Q2 70.0 109.50 WLD gross estimate R1-D3-R1 63.0 120.00 WLD from D3-D3-D3 R1-D4-R2 70.0 109.50 WLD gross estimate R1-D4-R3 70.0 109.50 WLD gross estimate R1-D4-R4 70.0 109.50 WLD gross estimate R1-D4-T2 70.0 109.50 WLD gross estimate R1-D4-T4 70.0 109.50 WLD gross estimate R1-DJ-TA 70.0 120.30 WLD from D4-DA-TA R2-DJ-Q1 80.0 125.30 WLD from D3-DJ-Q1 R2-DJ-TA 70.0 120.30 WLD from D4-DA-TA R2-D3-R2 63.0 120.00 WLD from D3-D3-D3 R2-D4-R2 70.0 109.50 WLD gross estimate R2-D4-R3 70.0 109.50 WLD gross estimate R2-D4-R4 70.0 109.50 WLD gross estimate R2-D4-T2 70.0 109.50 WLD gross estimate R2-J4-T4 80.0 111.20 WLD from DJ-D4-J4 R2-J4-R2 80.0 111.20 WLD from DJ-D4-J4 R3-D4-R3 70.0 109.50 WLD gross estimate R3-D4-R4 70.0 109.50 WLD gross estimate R3-DJ-TA 70.0 120.30 WLD from D4-DA-TA R3-D3-R3 63.0 120.00 WLD from D3-D3-D3 R3-D4-T2 70.0 109.50 WLD gross estimate R4-DJ-TA 70.0 120.30 WLD from D4-DA-TA R4-D4-R4 70.0 109.50 WLD gross estimate R4-D4-T2 70.0 109.50 WLD gross estimate R4-D4-T4 70.0 109.50 WLD gross estimate Q1-DJ-TA 63.0 116.25 WLD from DA-DJ-DJ Q1-DJ-T2 80.0 125.30 WLD from D3-DJ-Q1 Q1-JA-T2 80.0 125.30 WLD from D3-DJ-Q1 Q1-T4-Q2 70.0 109.50 WLD gross estimate Q1-T4-QN 70.0 109.50 WLD gross estimate Q1-T4-T2 68.0 103.70 WLD from D4-T2-T2 Q1-T4-TA 68.0 103.70 WLD from D4-T2-T2 Q2-D4-R1 70.0 109.50 WLD gross estimate Q2-D4-R2 70.0 109.50 WLD gross estimate Q2-D4-R3 70.0 109.50 WLD gross estimate Q2-D4-R4 70.0 109.50 WLD gross estimate Q2-D4-T4 70.0 109.50 WLD gross estimate Q2-DJ-QN 75.0 120.00 WLD from DA-DJ-Q1 Q2-DJ-R1 75.0 120.00 WLD from DA-DJ-Q1 Q2-DJ-R2 75.0 120.00 WLD from DA-DJ-Q1 Q2-DJ-R3 75.0 120.00 WLD from DA-DJ-Q1 Q2-DJ-R4 75.0 120.00 WLD from DA-DJ-Q1 Q2-DJ-T1 75.0 120.00 WLD from DA-DJ-Q1 Q2-DJ-T2 75.0 120.00 WLD from DA-DJ-Q1 Q2-DJ-TA 75.0 120.00 WLD from DA-DJ-Q1 Q2-J3-QN 80.0 126.00 WLD from QN-DJ-QN Q2-J3-Q2 80.0 126.00 WLD from QN-DJ-QN Q2-JA-QN 80.0 126.00 WLD from QN-DJ-QN Q2-JA-T4 80.0 126.00 WLD from QN-DJ-QN Q2-T4-QN 70.0 109.50 WLD gross estimate Q2-T4-Q2 70.0 109.50 WLD gross estimate Q2-T4-T2 68.0 103.70 WLD from D4-T2-T2 QN-J3-QN 80.0 126.00 WLD from QN-DJ-QN QN-T4-T2 68.0 103.70 WLD from D4-T2-T2 T1-D3-T2 70.0 121.00 WLD gross estimate T1-DJ-TA 70.0 121.00 WLD gross estimate T1-DJ-T1 70.0 121.00 WLD gross estimate T1-DJ-T2 70.0 121.00 WLD gross estimate T2-D3-T2 70.0 118.00 WLD gross estimate T2-D3-TA 70.0 118.00 WLD gross estimate T2-D4-T2 80.0 111.20 WLD from DJ-J4-T4 T2-D4-T4 80.0 111.20 WLD from DJ-J4-T4 T2-D4-TA 80.0 111.20 WLD from DJ-J4-T4 T2-DA-TA 70.0 120.00 WLD from DA-DA-TA T2-DA-T4 70.0 120.00 WLD from DA-DA-TA T2-DJ-T2 70.0 118.00 WLD gross estimate T2-DJ-TA 70.0 118.00 WLD gross estimate T2-DJ-T4 63.0 117.00 WLD from D4-DJ-D4 T2-JA-T4 70.0 120.00 WLD from DA-DA-T4 T2-T4-T2 68.0 103.70 WLD from D4-T2-T2 T4-D4-T4 50.0 121.20 WLD from D4-J4-T4 T4-DA-TA 70.0 120.00 WLD from DA-DA-TA T4-DJ-TA 63.0 117.00 WLD from D4-DJ-D4 T4-J4-T4 50.0 121.20 WLD from D4-J4-T4 T4-Q2-T4 60.0 109.50 WLD from D4-Q2-D4 TA-D3-TA 70.0 118.00 WLD gross estimate TA-DA-TA 70.0 120.00 WLD from DA-DA-TA TA-D4-TA 70.0 109.00 WLD gross estimate TA-DJ-TA 70.0 120.00 WLD from DA-DA-TA H -N -DJ 50.0 120.00 WLD from C -N -H A -J3-C 50.0 120.00 WLD from C -N -H C -J3-D4 50.0 121.90 WLD from C -N -CT CT-S -T2 68.0 103.70 WLD from CT-S -S CT-N -DJ 50.0 121.90 WLD from C -N -CT CT-C -J3 70.0 116.60 WLD from CT-C -N D4-T2-S 68.0 103.70 WLD from CT-S -S D4-DJ-N 70.0 116.60 WLD from CT-C -N DJ-N -CT 50.0 121.90 WLD from C -N -CT J3-C -O 80.0 122.90 WLD from N -C -O N -DJ-Q1 80.0 122.90 WLD from N -C -O N -DJ-DJ 70.0 120.00 WLD from CA-C -OH C -N -D4 50.0 121.90 WLD from C -N -CT D4-C -N 70.0 116.60 WLD from CT-C -N D4-C -O 80.0 120.40 WLD from CT-C -O C -D4-D4 63.0 111.10 WLD from C -CT-CT C -D4-H1 50.0 109.50 WLD from C -CT-H1 D4-N -H 50.0 118.04 WLD from CT-N -H H1-D4-N 50.0 109.50 WLD from H1-CT-N C -D4-N 63.0 110.10 WLD from C -CT-N D4-D4-N 80.0 109.70 WLD from CT-CT-N D4-D4-H1 50.0 109.50 WLD from CT-CT-H1 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 -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 X -CA-SO-X 6 0.00 0.0 2. RSM, estimated X -N3-SO-X 6 2.40 0.0 3. RSM, estimated X -CB-CT-X 6 0.00 0.0 2. WLD from X -C -CT-X X -CA-OS-X 2 2.40 180.0 4. WLD gross est. X -CC-CA-X 4 20.60 180.0 2. WLD from X -CC-CV-X X -CC-NC-X 2 8.30 180.0 2. WLD from X -CB-NC-X X -CN-NC-X 2 8.30 180.0 2. WLD from X -CB-NC-X X -CV-CW-X 4 21.50 180.0 2. WLD From X -CC-CW-X X -C -NC-X 2 8.00 180.0 2. WLD from X -C -NC-X X -CV-NC-X 2 4.80 180.0 2. WLD from X -CV-NB-X X -CC-N2-X 2 4.80 180.0 2. WLD from X -CC-NB-X X -CW-N2-X 4 6.00 180.0 2. WLD from X -CW-NA-X X -CC-OS-X 2 5.40 180.0 2. WLD from X -C -OS-X X -NB-OS-X 2 5.40 180.0 2. WLD from X -C -OS-X 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 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 0.08 180.0 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 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 X -D2-DJ-X 2 0.00 0.0 2. WLD null X -D2-D3-X 2 0.00 0.0 2. WLD null X -D2-J3-X 2 0.00 0.0 2. WLD null X -D2-JA-X 2 0.00 0.0 2. WLD null X -D2-T2-X 2 0.00 0.0 2. WLD null X -D2-Q2-X 2 0.00 0.0 2. WLD null X -D3-JA-X 4 8.70 180.0 2. WLD from X -DJ-D3-X X -D3-J1-X 1 0.0 0.0 2. WLD null X -D3-T2-X 6 0.00 0.0 2. WLD from X -DA-T4-X X -D3-T4-X 6 0.00 0.0 2. WLD from X -DA-T4-X X -D3-TA-X 6 0.00 0.0 2. WLD from X -DA-T4-X X -D4-TA-X 6 6.00 180.0 2. WLD from X -DA-TA-X X -D4-T4-X 6 2.40 0.0 3. WLD from X -J4-T4-X X -D4-JA-X 6 0.00 0.0 2. WLD from X -DA-T4-X X -DA-QA-X 2 11.60 180.0 2. WLD from X -DA-JA-X X -DJ-QA-X 2 11.60 180.0 2. WLD from X -DA-JA-X X -DJ-JN-X 4 7.01 180.0 2. WLD from X -DJ-J3-X X -DJ-T4-X 6 0.00 0.0 2. WLD from X -DA-T4-X X -DJ-T2-X 6 0.00 0.0 2. WLD from X -DA-T4-X X -DJ-J4-X 6 0.00 0.0 2. WLD from X -DJ-D4-X X -DJ-TA-X 2 6.00 180.0 2. WLD from X -DA-TA-X X -DJ-R4-X 6 0.00 0.0 2. WLD from X -DJ-D4-X X -J3-J3-X 2 11.60 180.0 2. WLD from X -DA-JA-X X -J3-J3-X 2 11.60 180.0 2. WLD from X -DA-JA-X X -J3-JA-X 2 11.60 180.0 2. WLD from X -DA-JA-X X -J3-JN-X 2 11.60 180.0 2. WLD from X -DA-JA-X X -J3-J4-X 2 0.00 0.0 2. WLD null X -J3-QN-X 4 11.20 180.0 2. WLD from X -DJ-Q1-X X -J3-Q2-X 3 0.82 0.0 3. WLD from X -D4-D2-X X -J3-T2-X 6 0.00 0.0 2. WLD from X -DA-T4-X X -J3-T4-X 6 0.00 0.0 2. WLD from X -DA-T4-X X -J3-TA-X 6 0.00 0.0 2. WLD from X -DA-T4-X X -JA-T2-X 6 0.00 0.0 2. WLD from X -DA-T4-X X -JA-TA-X 2 6.00 180.0 2. WLD from X -DA-TA-X X -JA-JA-X 2 11.60 180.0 2. WLD from X -DA-JA-X X -JA-Q2-X 2 4.20 180.0 2. WLD from X -DA-Q2-X X -JA-T4-X 2 6.00 180.0 2. WLD from X -DA-TA-X X -JN-T4-X 4 2.40 0.0 3. WLD from X -J4-T4-X X -Q2-T4-X 4 2.40 0.0 3. WLD from X -J4-T4-X X -Q2-Q2-X 9 1.40 0.0 3. WLD from X -D4-D4-X X -T2-T2-X 1 3.50 0.0 -2. WLD from D4-T2-T2-D4 X -T2-T2-X 1 0.60 0.0 3. WLD from D4-T2-T2-D4 X -T2-T4-X 1 0.0 0.0 2. WLD null X -TA-TA-X 1 0.0 0.0 2. WLD null X -TA-T4-X 1 0.0 0.0 2. WLD null X -J4-T4-X 6 2.40 0.0 3. combination of 2 X -DJ-Q2-X 2 4.54 180.0 2. combination of 5 X -DJ-Q1-X 4 11.20 180.0 2. Junmei et al, 1999 X -DJ-JA-X 2 6.55 180.0 2. combination of 4 X -DJ-J3-X 4 7.01 180.0 2. combination of 7 X -DJ-DJ-X 4 12.55 180.0 2. combination of 6 X -DJ-DA-X 4 18.87 180.0 2. combination of 3 X -DJ-D4-X 6 0.00 0.0 2. combination of 2 X -DJ-D3-X 4 8.70 180.0 2. intrpol.bsd.on C6H6 X -DA-TA-X 2 6.00 180.0 2. combination of 2 X -DA-T4-X 6 0.00 0.0 2. combination of 2 X -DA-T2-X 2 10.00 0.0 2. combination of 2 X -DA-Q2-X 2 4.20 180.0 2. combination of 3 X -DA-JA-X 2 10.00 180.0 2. combination of 7 X -DA-J3-X 4 6.27 180.0 2. combination of 7 X -DA-DJ-X 4 11.73 180.0 2. combination of 3 X -DA-DA-X 4 17.58 180.0 2. combination of 5 X -DA-D4-X 6 0.00 0.0 2. combination of 4 X -DA-D3-X 4 10.20 180.0 2. intrpol.bsd.on C6H6 X -D4-ZC-X 3 0.00 0.0 1. Junmei et al, 1999 X -D4-T2-X 3 0.88 0.0 3. combination of 2 X -D4-Q2-X 3 0.82 0.0 3. combination of 2 X -D4-P -X 9 0.75 0.0 3. RSM, estimated15 X -D4-J4-X 9 1.40 0.0 3. JDJ,7,(1986),230 X -D4-J3-X 6 0.00 0.0 2. JDJ,7,(1986),230 X -D4-DA-X 6 0.00 0.0 3. RSM, estimated7 X -D4-DA-X 6 0.00 0.0 2. RSM, estimated18 X -D4-D4-X 9 1.40 0.0 3. JDJ,7,(1986),230 X -D4-D2-X 3 0.00 0.0 3. RSM, estimated8 X -D4-D2-X 3 0.00 0.0 1. Junmei et al, 1999 X -D3-Q2-X 2 2.10 180.0 2. Junmei et al, 1999 X -D3-J3-X 4 7.40 180.0 2. JDJ,7,(1986),230 X -D3-D4-X 6 0.00 0.0 2. Junmei et al, 1999 X -D3-D4-X 6 0.00 0.0 3. JDJ,7,(1986),230 X -D3-D3-X 4 19.07 180.0 2. combination of 3 X -D2-D2-X 1 0.00 0.0 2. RSM, estimated14 R3-D4-D4-R3 1 0.00 180.0 1. Junmei et al, 1999 R2-D4-D4-R2 1 0.45 180.0 1. Junmei et al, 1999 R1-D4-D4-R1 1 1.20 180.0 1. Junmei et al, 1999 Q2-D4-J3-DA 1 0.00 000.0 -2. parm98, TC,PC,PAK Q2-D4-J3-DA 1 2.50 0.0 1. parm98, TC,PC,PAK Q2-D4-J3-D3 1 0.00 000.0 -2. parm98, TC,PC,PAK Q2-D4-J3-D3 1 2.50 0.0 1. parm98, TC,PC,PAK Q2-D4-D4-Q2 1 1.175 0.0 2. Piotr et al. Q2-D4-D4-Q2 1 0.144 0.0 -3. parm98, TC,PC,PAK Q1-DJ-Q2-D4 1 2.70 180.0 -2. Junmei et al, 1999 Q1-DJ-Q2-D4 1 1.40 180.0 1. Junmei et al, 1999 J3-D4-DJ-J3 1 1.70 180.0 -1. Junmei et al,1999 J3-D4-DJ-J3 1 2.00 180.0 2. Junmei et al,1999 DJ-J3-D4-DJ 1 0.85 180.0 -2. Junmei et al,1999 DJ-J3-D4-DJ 1 0.80 0.0 1. Junmei et al,1999 D4-T2-T2-D4 1 3.50 0.0 -2. JDJ,7,(1986),230 D4-T2-T2-D4 1 0.60 0.0 3. JDJ,7,(1986),230 D4-Q2-D4-Q2 1 0.10 0.0 -3. Junmei et al, 1999 D4-Q2-D4-Q2 1 0.85 180.0 -2. Junmei et al, 1999 D4-Q2-D4-Q2 1 1.35 180.0 1. Junmei et al, 1999 D4-Q2-D4-J3 1 0.383 0.0 -3. parm98.dat, TC,PC,PAK D4-Q2-D4-J3 1 0.65 0.0 2. Piotr et al. D4-D4-Q2-DJ 1 0.383 0.0 -3. Junmei et al, 1999 D4-D4-Q2-DJ 1 0.80 180.0 1. Junmei et al, 1999 D4-D4-Q2-D4 1 0.383 0.0 -3. D4-D4-Q2-D4 1 0.1 180.0 2. D4-D4-J4-D4 1 0.30 0.0 -3. Junmei et al, 1999 D4-D4-J4-D4 1 0.48 180.0 2. Junmei et al, 1999 D4-D4-J3-DJ 1 0.50 180.0 -4. phi,psi,parm94 D4-D4-J3-DJ 1 0.15 180.0 -3. phi,psi,parm94 D4-D4-J3-DJ 1 0.53 0.0 1. phi,psi,parm94 D4-D4-DJ-J3 1 0.100 0.0 -4. phi,psi,parm94 D4-D4-DJ-J3 1 0.07 0.0 2. phi,psi,parm94 D4-D4-D4-D4 1 0.18 0.0 -3. Junmei et al, 1999 D4-D4-D4-D4 1 0.25 180.0 -2. Junmei et al, 1999 D4-D4-D4-D4 1 0.20 180.0 1. Junmei et al, 1999 D4-D3-D3-D4 1 6.65 180.0 -2. Junmei et al, 1999 D4-D3-D3-D4 1 1.90 180.0 1. Junmei et al, 1999 D4-D2-D2-A 1 0.00 0.0 1. Junmei et al, 1999 D3-D3-DJ-Q1 1 2.175 180.0 -2. Junmei et al, 1999 D3-D3-DJ-Q1 1 0.30 0.0 3. Junmei et al, 1999 A -Q2-DJ-Q1 1 2.30 180.0 -2. Junmei et al, 1999 A -Q2-DJ-Q1 1 1.90 0.0 1. Junmei et al, 1999 A -Q2-D4-D4 1 0.16 0.0 -3. Junmei et al, 1999 A -Q2-D4-D4 1 0.25 0.0 1. Junmei et al, 1999 A -J3-DJ-Q1 1 2.50 180.0 -2. JDJ,7,(1986),230 A -J3-DJ-Q1 1 2.00 0.0 1. J.C.cistrans-NMA DE A -D4-DJ-Q1 1 0.08 180.0 3. Junmei et al, 1999 A -D4-DJ-Q1 1 0.80 0.0 -1. Junmei et al, 1999 A -D4-D4-R3 1 0.55 0.0 1. combination of 2 A -D4-D4-R2 1 0.25 0.0 1. combination of 2 A -D4-D4-R1 1 0.19 0.0 1. combination of 2 A -D4-D4-Q2 1 0.25 0.0 1. combination of 4 A -D4-D4-D4 1 0.16 0.0 3. Junmei et al, 1999 A -D4-D4-A 1 0.15 0.0 3. Junmei et al, 1999 A -D4-D3-D3 1 0.38 180.0 -3. Junmei et al, 1999 A -D4-D3-D3 1 1.15 0.0 1. Junmei et al, 1999 A -T2-T2-D4 1 3.50 0.0 -2. WLD from D4-T2-T2-D4 A -T2-T2-D4 1 0.60 0.0 3. WLD from D4-T2-T2-D4 X -C -J3-X 4 10.00 180.0 2. WLD from X -C -N -X X -DJ-N -X 4 10.00 180.0 2. WLD from X -C -N -X X -DJ-DJ-Q1 4 0.00 180.0 2. WLD on benzamide D4-T2-S -CT 1 3.50 0.0 -2. WLD from CT-S-S-CT D4-T2-S -CT 1 0.60 0.0 3. WLD from CT-S-S-CT N -D4-DJ-J3 1 2.000 180.000 2. WLD from N-CT-C -N DJ-CT-C -N 1 2.000 180.000 2. WLD from N-CT-C -N C -J3-D4-DJ 1 0.850 180.000 -2. WLD from C-N -CT-C C -J3-D4-DJ 1 0.800 0.000 1. WLD from C-N -CT-C DJ-N -CT-C 1 0.850 180.000 -2. WLD from C-N -CT-C DJ-N -CT-C 1 0.800 0.000 1. WLD from C-N -CT-C D4-D4-J3-C 1 0.50 180.0 -4. WLD from CT-CT-N -C D4-D4-J3-C 1 0.15 180.0 -3. WLD from CT-CT-N -C D4-D4-J3-C 1 0.53 0.0 1. WLD from CT-CT-N -C CT-CT-N -DJ 1 0.50 180.0 -4. WLD from CT-CT-N -C CT-CT-N -DJ 1 0.15 180.0 -3. WLD from CT-CT-N -C CT-CT-N -DJ 1 0.53 0.0 1. WLD from CT-CT-N -C D4-D4-DJ-N 1 0.100 0.0 -4. WLD from CT-CT-C -N D4-D4-DJ-N 1 0.07 0.0 2. WLD from CT-CT-C -N CT-CT-C -J3 1 0.100 0.0 -4. WLD from CT-CT-C -N CT-CT-C -J3 1 0.07 0.0 2. WLD from CT-CT-C -N H -N -DJ-Q1 1 2.50 180.0 -2. WLD from H -N -C -O H -N -DJ-Q1 1 2.00 0.0 1. WLD from H -N -C -O A -J3-C -O 1 2.50 180.0 -2. WLD from H -N -C -O A -J3-C -O 1 2.00 0.0 1. WLD from H -N -C -O 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 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 X -X -DJ-JA 10.5 180. 2. WLD from X -X -DJ-Q1 X -X -DJ-QN 10.5 180. 2. WLD from X -X -DJ-Q1 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 A 1.3870 0.0157 A Venstra et al JCC,8,(1992),963 QN 1.6612 0.2100 O OPLS QA 1.6612 0.2100 O OPLS Q2 1.6612 0.2100 O OPLS Q1 1.6612 0.2100 O2 OPLS D4 1.9080 0.1094 Spellmeyer D3 1.9080 0.0860 Spellmeyer DA 1.9080 0.0860 Spellmeyer DJ 1.9080 0.0860 Spellmeyer D2 1.9080 0.0860 cp C J1 1.8240 0.1700 OPLS J2 1.8240 0.1700 OPLS J3 1.8240 0.1700 OPLS J4 1.8240 0.1700 OPLS JJ 1.8240 0.1700 OPLS JA 1.8240 0.1700 OPLS JN 1.8240 0.1700 OPLS R1 1.75 0.061 F Gough et al. JCC 13,(1992),963. R2 1.948 0.265 Cl Fox, JPCB,102,8070,(98),flex.mdl CHCl3 R3 2.22 0.320 Br Junmei(?) R4 2.35 0.40 I JCC,7,(1986),230; T4 2.0000 0.2500 S W. Cornell CH3SH and CH3SCH3 FEP's TA 2.0000 0.2500 S W. Cornell CH3SH and CH3SCH3 FEP's T2 2.0000 0.2500 S W. Cornell CH3SH and CH3SCH3 FEP's T1 2.0000 0.2500 S W. Cornell CH3SH and CH3SCH3 FEP's END TINKER BR 35 1 TINKER Br 35 1 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 C5 6 3 TINKER C* 6 3 TINKER C0 20 3 TINKER Cl 17 1 TINKER F 9 1 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 TINKER I 53 1 TINKER IM 17 0 TINKER MG 12 0 TINKER Na 11 0 TINKER IP 11 0 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 NZ 7 3 TINKER NY 7 1 TINKER O 8 1 TINKER O2 8 1 TINKER OW 8 2 TINKER OH 8 2 TINKER OS 8 2 TINKER OM 8 1 TINKER OZ 8 1 TINKER P 15 4 TINKER S 16 2 TINKER SO 16 4 TINKER SH 16 2 TINKER CU 29 0 TINKER FE 26 0 TINKER Li 3 0 TINKER K 19 0 TINKER Rb 37 0 TINKER Cs 55 0 TINKER Ca 20 0 TINKER X 6 1 TINKER Z0 30 0 TINKER Z4 30 4 TINKER Z5 30 5 TINKER Zn 30 0 TINKER LP 0 1 TINKER A 1 1 TINKER D4 6 4 TINKER D3 6 3 TINKER DA 6 3 TINKER DJ 6 3 TINKER D2 6 2 TINKER R1 9 1 TINKER R2 17 1 TINKER R3 35 1 TINKER R4 53 1 TINKER J4 7 4 TINKER J3 7 3 TINKER JA 7 2 TINKER JN 7 2 TINKER J1 7 1 TINKER QA 8 3 TINKER Q2 8 2 TINKER Q1 8 1 TINKER QN 8 1 TINKER T4 16 4 TINKER TA 16 2 TINKER T2 16 2 TINKER T1 16 1