********>Bugfix 5 Author: Dave Case Date: 2/16/00 Programs: amber/dat directory Description: The opls_parm.dat file is missing Fix: Here it is: from Jorgensen UNITED ATOM FORCE FIELD FOR DNA AND PROTEINS BR 79.90 C 12.01 CA 13.02 CB 12.01 CC 12.01 ? CD 13.02 ? CE 13.02 CF 13.02 CH 13.02 CK 12.01 OPLS (JTR, 6-29-89) CZ 13.02 OPLS (JTR, 12/11/85) C2 14.03 CQ 14.03 OPLS (JTR 12-11-85) C3 15.03 CV 15.03 OPLS (JTR 12-11-85) CW 15.03 OPLS (JTR 12-11-85) C* 12.01 CT 12.01 CY 12.01 CX 12.01 CJ 12.01 CI 12.01 CM 12.01 CN 12.01 CG 12.01 CP 12.01 C4 12.01 OPLS (JTR 09-29-86), central in arg CL 35.45 F 19.00 H 1.008 HC 1.008 HK 1.008 OPLS (JTR, 6-29-89) HO 1.008 HT 1.008 H4 1.008 HS 1.008 HW 1.008 H2 1.008 H3 1.008 I 126.9 IM 35.45 ASSUMED TO BE CL- IP 131.0 ASSUMED TO BE NA+(H2O)6 M1 999. UNDEFINED M2 999. UNDEFINED N 14.01 NA 14.01 NB 14.01 NC 14.01 NT 14.01 N2 14.01 N3 14.01 N* 14.01 NP 14.01 NO 14.01 O 16.00 OT 16.00 O4 16.00 OW 16. W 16. OH 16.00 OM 16.00 OS 16.00 O2 16.00 P 30.97 S 32.06 SH 32.06 SF 32.06 FE 55.85 S* 32.06 CU 63.55 LP 12.00 WHY? M4 12.00 WHY? ZN 65.38 C H HO H2 H3 IM IP N NA NB NC N2 NT N2 N3 N* O OH OM OS P O2 OT O4 M4 ZN CB-C3 300. 1.51 HEME CB-CV 300. 1.51 HEME OPLS (JTR 12-11-85) CB-CW 300. 1.51 HEME OPLS (JTR 12-11-85) FE-W 70. 2.01 HEME CC-NO 180. 1.38 HEME CC-NP 180. 1.38 HEME FE-NO 70. 2.00 HEME FE-NP 70. 2.00 HEME NB-FE 70. 2.05 HEME CB-C2 450. 1.51 HEME CB-CQ 450. 1.51 HEME OPLS (JTR 12-11-85) CB-CC 460. 1.44 HEME CC-CD 250. 1.40 HEME CB-CY 450. 1.51 HEME CY-CX 450. 1.35 HEME LP-S 600. 0.679 LP-SH 600. 0.679 C -CB 447. 1.419 GUA C -CD 469. 1.40 TYR C -CH 317. 1.522 AA C -CZ 317. 1.522 AA, OPLS (JTR 12/11/85) C -CJ 410. 1.444 URA C -CM 410. 1.444 THY C -CT 317. 1.522 C -C2 317. 1.522 GLY,ASP,GLU C -CQ 317. 1.522 GLY,ASP,GLU OPLS (JTR 12-11-85) C -C3 317. 1.522 END C -CV 317. 1.522 END OPLS (JTR 12-11-85) C -CW 317. 1.522 END OPLS (JTR 12-11-85) C -N 490. 1.335 AA C -NA 418. 1.388 URAGUA C4-N2 481. 1.340 ARG OPLS (JTR 09-22-86) C -NC 457. 1.358 CYT C -N* 424. 1.383 CYT,URA C -O 570. 1.229 URAGUA,CYT,AA C -OH 450. 1.364 TYR CA-OH 450. 1.364 TYR OPLS (JTR 10-25-86) CK-OH 450. 1.364 TYR OPLS (JTR 9/13/91) C -O2 656. 1.25 GLU,ASP CA-CB 469. 1.404 ADE CA-CD 469. 1.40 PHE,TYR CA-CK 469. 1.40 PHE,TYR OPLS (JTR 6-29-89) C3-CK 469. 1.40 CRESOL OPLS (JTR 7-24-91) CA-CJ 427. 1.433 CYT CA-C2 317. 1.51 PHE,TYR CK-C2 317. 1.51 PHE,TYR OPLS (JTR 6-29-89) CA-CQ 317. 1.51 PHE,TYR OPLS (JTR 12-11-85) CA-NA 427. 1.381 GUA CA-NC 483. 1.339 ADE,GUA,CYT CA-N2 481. 1.340 ARG CB-CB 520. 1.370 ADE,GUA CB-CD 469. 1.40 TRP CB-CN 447. 1.419 TRP CB-C* 388. 1.459 TRP CB-CK 388. 1.459 TRP OPLS (JTR 10-22-90) CB-NB 414. 1.391 ADE,GUA,HIS CB-NC 461. 1.354 ADE,GUA CB-N* 436. 1.374 ADE,GUA CC-CF 512. 1.375 HIS CC-CG 518. 1.371 HIS CC-C2 317. 1.504 HIS CC-CQ 317. 1.504 HIS OPLS (JTR 12-11-85) CC-NA 422. 1.385 HIS CK-NA 422. 1.385 HIS OPLS (JTR 10-22-90) CC-NB 410. 1.394 ADE,GUA,HIS CK-NB 488. 1.335 HIS(MOD) OPLS (JTR 10-22-90) CD-CD 469. 1.40 TRP,TYR,PHE CK-CK 469. 1.40 TRP,TYR,PHE OPLS (JTR 6-29-89) CD-CN 469. 1.40 TRP CK-CN 469. 1.40 TRP OPLS (JTR 10-22-90) CE-NB 529. 1.304 ADE,GUA CE-N* 440. 1.371 ADE,GUA CF-NB 410. 1.394 ADE,GUA,HIS CG-NA 427. 1.381 TRP,HIS CG-C* 546. 1.352 TRP CN-NA 428. 1.38 TRP CH-CH 260. 1.526 SUG(as in CH-C2),ILE CH-CZ 260. 1.526 SUG(as in CH-C2),ILE OPLS (JTR 12/11/85) CZ-CZ 260. 1.526 SUG(as in CH-C2),ILE OPLS (JTR 12/11/85) CH-C2 260. 1.526 AA,SUG CH-CQ 260. 1.526 AA,SUG OPLS (JTR 12-11-85) CZ-C2 260. 1.526 AA,SUG OPLS (JTR 12/11/85) CZ-CQ 260. 1.526 AA,SUG OPLS (JTR 12/11/85) CH-C3 260. 1.526 ALA CH-CV 260. 1.526 ALA OPLS (JTR 12-11-85) CH-CW 260. 1.526 ALA OPLS (JTR 12-11-85) CZ-C3 260. 1.526 ALA OPLS (JTR 12/11/85) CZ-CV 260. 1.526 ALA OPLS (JTR 12/11/85) CZ-CW 260. 1.526 ALA OPLS (JTR 12/11/85) CH-N 337. 1.449 AA CZ-N 337. 1.449 AA OPLS (JTR 12/11/85) CH-NT 367. 1.471 AA CZ-NT 367. 1.471 AA OPLS (JTR 12/11/85) CH-N* 337. 1.475 ADE,GUA,CYT,URA CZ-N* 337. 1.475 ADE,GUA,CYT,URA OPLS (JTR 12/11/85) CH-OH 386. 1.425 RSUG,THR CZ-OH 386. 1.425 RSUG,THR OPLS (JTR 12/11/85) CH-OS 320. 1.425 SUG CZ-OS 320. 1.425 SUG OPLS (JTR 12/11/85) CI-NC 502. 1.324 ADE CJ-CJ 549. 1.350 URA,CYT CJ-CM 560. 1.343 THY CJ-N* 448. 1.365 URA,CYT CP-NA 477. 1.343 HIS CP-NB 488. 1.335 HIS(MOD) CT-CT 310. 1.526 CT-N 337. 1.449 CT-HC 331. 1.09 C2-C2 260. 1.526 AA(OL) C2-CQ 260. 1.526 AA(OL) OPLS (JTR 12-11-85) CQ-CQ 260. 1.526 AA(OL) OPLS (JTR 12-11-85) C2-C3 260. 1.526 ILE(OL) C2-CV 260. 1.526 ILE(OL) OPLS (JTR 12-11-85) C2-CW 260. 1.526 ILE(OL) OPLS (JTR 12-11-85) CQ-C3 260. 1.526 ILE(OL) OPLS (JTR 12-11-85) CQ-CV 260. 1.526 ILE(OL) OPLS (JTR 12-11-85) CQ-CW 260. 1.526 ILE(OL) OPLS (JTR 12-11-85) C2-N2 337. 1.463 ARG(OL) CQ-N2 337. 1.463 ARG(OL) OPLS (JTR 12-11-85) C3-N2 337. 1.463 ARG(OL) CV-N2 337. 1.463 ARG(OL) OPLS (JTR 12-11-85) CW-N2 337. 1.463 ARG(OL) OPLS (JTR 12-11-85) C2-C* 317. 1.495 TRP(OL) CQ-C* 317. 1.495 TRP(OL) OPLS (JTR 12-11-85) C2-N 337. 1.449 GLY(OL) CQ-N 337. 1.449 GLY(OL) OPLS (JTR 12-11-85) C2-NT 367. 1.471 GLY CQ-NT 367. 1.471 GLY OPLS (JTR 12-11-85) C3-N3 367. 1.471 CV-N3 367. 1.471 OPLS (JTR 12-11-85) CW-N3 367. 1.471 OPLS (JTR 12-11-85) C2-N3 367. 1.471 LYS(OL) CQ-N3 367. 1.471 LYS(OL) OPLS (JTR 12-11-85) CH-N3 367. 1.471 LYS(OL) CZ-N3 367. 1.471 LYS(OL) OPLS (JTR 12/11/85) C2-OS 320. 1.425 SUG(OL) CQ-OS 320. 1.425 SUG(OL) OPLS (JTR 12-11-85) C2-OH 386. 1.425 SUG(OL),SER CQ-OH 386. 1.425 SUG(OL),SER OPLS (JTR 12-11-85) C3-OH 386. 1.425 SUG(OL),SER CV-OH 386. 1.425 SUG(OL),SER OPLS (JTR 12-11-85) CW-OH 386. 1.425 SUG(OL),SER OPLS (JTR 12-11-85) C2-S 222. 1.81 CYX(OL) CQ-S 222. 1.81 CYX(OL) OPLS (JTR 12-11-85) C2-SH 222. 1.81 CYS(OL) CQ-SH 222. 1.81 CYS(OL) OPLS (JTR 12-11-85) C3-SH 222. 1.81 CYS(OL) C3-S 222. 1.81 MET(OL) C3-CM 317. 1.51 THY(use std C-C) C3-N 337. 1.449 TEST!!!! C3-N* 337. 1.475 9 methyl bases C3-OS 320. 1.425 DMP CV-SH 222. 1.81 CYS(OL) CV-S 222. 1.81 MET(OL) CV-CM 317. 1.51 THY(use std C-C) CV-N 337. 1.449 TEST!!!! CV-N* 337. 1.475 9 methyl bases CV-OS 320. 1.425 DMP CW-SH 222. 1.81 CYS(OL) CW-S 222. 1.81 MET(OL) CW-CM 317. 1.51 THY(use std C-C) CW-N 337. 1.449 TEST!!!! CW-N* 337. 1.475 9 methyl bases CW-OS 320. 1.425 DMP HK-CK 340. 1.08 TYR,PHE OPLS (JTR 6-29-89) H -N 434. 1.01 AA H -N2 434. 1.01 URA,GUA,HIS H -NA 434. 1.01 URA,GUA,HIS HO-OS 553. 0.96 SUG(OL) HO-OH 553. 0.96 SUG(OL) HT-OT 6000. 0.9572 TIP3P MODEL OPLS (JTR 12-11-85) HT-HT 6000. 1.5174 TIP3P MODEL OPLS (JTR 3-19-85) H4-O4 6000. 0.9572 TIP4P MODEL OPLS (JTR 12-11-85) M4-O4 6000. 0.15 TIP4P MODEL OPLS (JTR 12-11-85) H2-N 434. 1.01 AA H2-N2 434. 1.01 ADE,GUA,CYT,GLN,ASN,ARG H3-N2 434. 1.01 ADE,GUA,CYT,GLN,ASN,ARG H2-NT 434. 1.01 AA(END) H3-N3 434. 1.01 LYS(OL) HS-SH 274. 1.336 CYS(OL) OS-P 230. 1.61 SUG(OL) O2-P 525. 1.48 SUG(OL) OH-P 230. 1.61 SUG(OL) S -S 166. 2.038 CYX(OL) SCHERAGA CP-NB-FE 130. 124.8 HEME NB-FE-W 30. 180.0 HEME NP-FE-W 30. 90.0 HEME NO-FE-W 30. 90.0 HEME CF-NB-FE 130. 124.8 HEME NB-FE-NP 55. 90.0 HEME NB-FE-NO 55. 90.0 HEME FE-NP-CC 50. 127.3 HEME FE-NO-CC 50. 127.3 HEME NP-CC-CD 70. 125.5 HEME NO-CC-CD 70. 125.5 HEME NP-CC-CB 70. 110.3 HEME NO-CC-CB 70. 110.3 HEME NP-FE-NO 55. 90.0 HEME NP-FE-NP 0. 180.0 HEME NB-FE-NB 0. 180.0 HEME NO-FE-NO 0. 180.0 HEME CC-CB-C2 70. 126.5 HEME CC-CB-CQ 70. 126.5 HEME OPLS (JTR 12-11-85) CC-CB-CB 80. 107.0 HEME CC-NP-CC 50. 105.4 HEME CC-NO-CC 50. 105.4 HEME CC-CD-CC 70. 124.4 HEME CB-C2-C2 46.5 112.0 HEME CB-CQ-C2 46.5 112.0 HEME OPLS (JTR 12-11-85) CB-C2-CQ 46.5 112.0 HEME OPLS (JTR 12-11-85) CB-CQ-CQ 46.5 112.0 HEME OPLS (JTR 12-11-85) CB-CB-C3 70. 126.5 HEME CB-CB-CV 70. 126.5 HEME OPLS (JTR 12-11-85) CB-CB-CW 70. 126.5 HEME OPLS (JTR 12-11-85) CB-CC-CD 70. 124.2 HEME C3-CB-CC 70. 126.5 HEME CV-CB-CC 70. 126.5 HEME OPLS (JTR 12-11-85) CW-CB-CC 70. 126.5 HEME OPLS (JTR 12-11-85) CB-CB-CY 70. 120.0 HEME C2-CB-CB 70. 126.5 HEME CQ-CB-CB 70. 126.5 HEME OPLS (JTR 12-11-85) CB-CY-CX 50. 120.0 HEME CY-CB-CC 70. 120.0 END OF HEME ANGLES C2-N2-H3 35. 118.4 DOHE END GROUP FOR PROTEINS CQ-N2-H3 35. 118.4 SAME, OPLS (JTR 12-11-85) CA-N2-H3 35. 120.0 DOHE END GROUP FOR PROTEINS C4-N2-H3 35. 120.0 ARG OPLS (JTR 09-22-86) H3-N2-H3 35. 120.0 DOHE END GROUP FOR PROTEINS C2-C -OH 50. 115.0 DOHE END GROUP FOR PROTEINS CQ-C -OH 50. 115.0 SAME, OPLS (JTR 12-11-85) O -C -OH 80. 126.0 DOHE END GROUP FOR PROTEINS LP-S -S 150. 96.7 LP-S -C2 150. 96.7 LP-S -CQ 150. 96.7 OPLS (JTR 12-11-85) LP-S -C3 150. 96.7 LP-S -CV 150. 96.7 OPLS (JTR 12-11-85) LP-S -CW 150. 96.7 OPLS (JTR 12-11-85) LP-SH-C2 150. 96.7 LP-SH-CQ 150. 96.7 OPLS (JTR 12-11-85) LP-SH-C3 150. 96.7 LP-SH-CV 150. 96.7 OPLS (JTR 12-11-85) LP-SH-CW 150. 96.7 OPLS (JTR 12-11-85) LP-SH-HS 150. 96.7 LP-S -LP 0. 160.0 LP-SH-LP 0. 160.0 HS-SH-HS 35. 92.07 CH-C2-S 50. 114.7 CYX SCHERAGA JPC 79,1428 CH-CQ-S 50. 114.7 CYX SCH JPC79,1428 OPLS (JTR 12-11-85 CZ-C2-S 50. 114.7 CYX SCHERAGA JPC79,1428 OPLS(JTR12/11/ CZ-CQ-S 50. 114.7 CYX SCHERAGA JPC79,1428 OPLS(JTR12/11/ CH-C2-SH 50.0 108.6 CYS CH-CQ-SH 50.0 108.6 CYS OPLS (JTR 12-11-85) CZ-C2-SH 50.0 108.6 CYS OPLS (JTR 12/11/85) CZ-CQ-SH 50.0 108.6 CYS OPLS (JTR 12/11/85) C2-C2-S 50. 114.7 MET SCHERAGA JPC 79,1428 C2-CQ-S 50. 114.7 MET ABOVE, OPLS (JTR 12-11-85) CQ-C2-S 50. 114.7 MET ABOVE, OPLS (JTR 12-11-85) CQ-CQ-S 50. 114.7 MET ABOVE,OPLS (JTR 12-11-85) C2-S -C3 62. 98.9 MET(OL) C2-S -CV 62. 98.9 MET(OL) OPLS (JTR 12-11-85) C2-S -CW 62. 98.9 MET(OL) OPLS (JTR 12-11-85) CW-S -CW 62. 98.9 MET(OL) OPLS (JTR 1-7-87) CQ-S -C3 62. 98.9 MET(OL) OPLS (JTR 12-11-85) CQ-S -CV 62. 98.9 MET(OL) OPLS (JTR 12-11-85) CQ-S -CW 62. 98.9 MET(OL) OPLS (JTR 12-11-85) C2-S -S 68. 103.7 CYX(OL) SCHERAGA JPC 79,1428 CQ-S -S 68. 103.7 CYX(OL) ABOVE, OPLS (JTR 12-11-85) C3-S -S 68. 103.7 CYX(OL) SCHERAGA JPC 79,1428 CV-S -S 68. 103.7 CYX(OL) ABOVE, OPLS (JTR 12-11-85) CW-S -S 68. 103.7 CYX(OL) ABOVE, OPLS (JTR 12-11-85) C2-SH-HS 44. 96.0 CYS(OL) CQ-SH-HS 44. 96.0 CYS(OL) OPLS (JTR 12-11-85) C3-SH-HS 44. 96.0 CYS(OL) CV-SH-HS 44. 96.0 CYS(OL) OPLS (JTR 12-11-85) CW-SH-HS 44. 96.0 CYS(OL) OPLS (JTR 12-11-85) CB-C -O 80. 128.8 GUA CB-C -NA 70. 111.3 GUA CD-C -OH 70. 120. TYR(OL) GELIN CD-CA-OH 70. 120. TYR(OL) OPLS (JTR 10-25-86) CD-C -CD 85. 120. TYR(OL) GELIN CH-C -O 80. 120.4 AA(OL) CZ-C -O 80. 120.4 AA(OL) OPLS (JTR 12/11/85) CH-C -OH 70. 115. ACID(OL) SCH JPC 79,2379 CZ-C -OH 70. 115. ACID(OL) SCH JPC 79,2379 OPLS(JTR 12/11/ CH-C -O2 65. 117. AA(OL) SCH JPC 79,2379 CZ-C -O2 65. 117. AA(OL)SCH JPC 79,2379 OPLS (JTR 12/11/85 CH-C -N 70. 116.6 AA(OL) CZ-C -N 70. 116.6 AA(OL) OPLS (JTR 12/11/85) CJ-C -O 80. 125.3 URA CJ-C -NA 70. 114.1 URA CM-C -O 80. 125.3 THY CM-C -NA 70. 114.1 THY CT-C -N 70. 116.6 CT-C -O 80. 120.4 C2-C -N 70. 116.6 GLY GELIN CQ-C -N 70. 116.6 GLY GELIN, OPLS (JTR 12-11-85) C2-C -O 80. 120.4 ASN(OL) GELIN CQ-C -O 80. 120.4 ASN(OL) GELIN, OPLS (JTR 12-11-85) C2-C -O2 70. 117. GLU(OL) SCH JPC 79,2379 CQ-C -O2 70. 117. GLU(OL) SCH JPC79,2379/ OPLS (JTR 12-11-8 C3-C -O2 70. 117. GLU(OL) SCH JPC 79,2379 C3-C -O 80. 120.4 ACET(OL) C3-C -N 70. 116.6 ACET(OL) BENEDETTI CV-C -O2 70. 117. GLU(OL)SCHJPC79,2379 OPLS (JTR 12-11-85) CV-C -O 80. 120.4 ACET(OL) OPLS (JTR 12-11-85) CV-C -N 70. 116.6 ACET(OL) BENEDETTI OPLS (JTR 12/11/85) CW-C -O2 70. 117. GLU(OL)SCHJPC79,2379 OPLS (JTR 12-11-85) CW-C -O 80. 120.4 ACET(OL) OPLS (JTR 12-11-85) CW-C -N 70. 116.6 ACET(OL) BENEDETTI OPLS (JTR 12/11/85) N -C -O 80. 122.9 AA(OL) N*-C -O 80. 120.9 URA,CYT NA-C -O 80. 120.6 URA(2),GUA NA-C -N* 70. 115.4 URA NC-C -O 80. 122.5 CYT NC-C -N* 70. 118.6 CYT O2-C -O2 80. 126.0 GLU(OL) SCH JPC 79,2379 O -C -O 80. 126.0 GLU(OL) SCH JPC 79,2379 CB-CA-N2 70. 123.5 ADE CB-CA-NC 70. 117.3 ADE CD-CA-CD 85. 120. PHE(OL) CD-CA-C2 70. 120. PHE(OL) CD-CA-CQ 70. 120. PHE(OL) OPLS (JTR 12-11-85) CJ-CA-N2 70. 120.1 CYT CJ-CA-NC 70. 121.5 CYT NC-CA-N2 70. 119.8 ADE,GUA N2-CA-N2 70. 120. ARG(OL) N2-C4-N2 70. 120. ARG(OL) OPLS (JTR 09-22-86) NA-CA-NC 70. 123.3 GUA NA-CA-N2 70. 116.0 GUA C -CB-NB 70. 130. GUA C -CB-CB 85. 119.2 GUA CA-CB-NB 70. 132.4 ADE CA-CB-CB 85. 117.3 ADE CB-CB-NC 70. 127.7 GUA,ADE CB-CB-NB 70. 110.4 GUA,ADE CB-CB-N* 70. 106.2 GUA,ADE CD-CB-CN 85. 116.2 TRP CK-CB-CN 85. 116.2 TRP OPLS (JTR 10-22-90) CD-CB-C* 85. 134.9 TRP(OL) CK-CB-CK 85. 134.9 TRP(OL) OPLS (JTR 10-22-90) CN-CB-C* 85. 108.8 TRP(OL) CN-CB-CK 85. 108.8 TRP(OL) OPLS (JTR 10-22-90) NC-CB-N* 70. 126.0 GUA,ADE C2-CC-NA 70. 122.2 HIS(OL) C2-CK-NA 70. 122.2 HIS(OL), OPLS (JTR 10-22-90) CQ-CC-NA 70. 122.2 HIS(OL), OPLS (JTR 12-11-85) C2-CC-CF 70. 131.9 HIS(OL) CQ-CC-CF 70. 131.9 HIS(OL), OPLS (JTR 12-11-85) C2-CC-CG 70. 129.05 HIS(OL) CQ-CC-CG 70. 129.05 HIS(OL), OPLS (JTR 12-11-85) C2-CC-NB 70. 121.05 HIS(OL) C2-CK-NB 70. 121.05 HIS(OL), OPLS (JTR 12-11-90) CQ-CC-NB 70. 121.05 HIS(OL), OPLS (JTR 12-11-85) CG-CC-NB 70. 109.9 HIS(OL) CF-CC-NA 70. 105.9 HIS(OL) CF-CC-NA 70. 105.9 HIS(OL) CG-CC-NA 70. 108.75 HIS(OL) CK-CK-NA 70. 108.75 HIS(OL) OPLS (JTR 10-22-90) CA-CD-CD 85. 120. PHE CD-CD-CD 85. 120. PHE(OL) CD-CD-CN 85. 120. TRP(OL) CB-CD-CD 85. 120. TRP(OL) CB-CK-CK 85. 120. TRP(OL) OPLS (JTR 10-22-90) CD-CD-C 85. 120. TYR(OL) N*-CE-NB 70. 113.9 ADE,GUA NB-CP-NA 70. 111.6 HIS(OL) NB-CK-NA 70. 111.6 HIS(OL) OPLS (JTR 10-22-90) NA-CP-NA 70. 110.75 HISP(OL) NA-CK-NA 70. 110.75 HISP(OL) OPLS (JTR 10-22-90) CC-CF-NB 70. 109.9 HIS(OL) CK-CK-NB 70. 109.9 HIS(OL) OPLS (JTR 10-22-90) CC-CG-NA 70. 105.9 HIS(OL) C*-CG-NA 70. 108.7 TRP(OL) NC-CI-NC 70. 129.1 ADE CA-CJ-CJ 85. 117.0 CYT CJ-CJ-N* 70. 121.2 CYT C -CJ-CJ 85. 120.7 URA CJ-CJ-N* 70. 121.2 URA CM-CJ-N* 70. 121.2 THY C -CM-CJ 85. 120.7 THY C -CM-C3 85. 119.7 THY C -CM-CV 85. 119.7 THY OPLS (JTR 12-11-85) C -CM-CW 85. 119.7 THY OPLS (JTR 12-11-85) CJ-CM-C3 85. 119.7 THY CJ-CM-CV 85. 119.7 THY OPLS (JTR 12-11-85) CJ-CM-CW 85. 119.7 THY OPLS (JTR 12-11-85) CB-CN-CD 85. 122.7 TRP CB-CN-CK 85. 122.7 TRP OPLS (JTR 10-22-90) CB-CN-NA 70. 104.4 CD-CN-NA 70. 132.8 TRP(OL) CK-CN-NA 70. 132.8 TRP(OL) OPLS (JTR 10-22-90) CH-CH-C2 63.0 111.5 SUG,ILE CH-CH-CQ 63.0 111.5 SUG,ILE OPLS (JTR 12-11-85) CH-CZ-C2 63.0 111.5 SUG,ILE OPLS (JTR 12/11/85) CH-CZ-CQ 63.0 111.5 SUG,ILE OPLS (JTR 12/11/85) CZ-CH-C2 63.0 111.5 SUG,ILE OPLS (JTR 12/11/85) CZ-CH-CQ 63.0 111.5 SUG,ILE OPLS (JTR 12/11/85) CZ-CZ-C2 63.0 111.5 SUG,ILE OPLS (JTR 12/11/85) CZ-CZ-CQ 63.0 111.5 SUG,ILE OPLS (JTR 12/11/85) C -CH-CH 63.0 111.1 ILE C -CH-CZ 63.0 111.1 ILE OPLS (JTR 12/11/85) C -CZ-CH 63.0 111.1 ILE OPLS (JTR 12/11/85) C -CZ-CZ 63.0 111.1 ILE OPLS (JTR 12/11/85) C -CH-C2 63.0 111.1 AA C -CH-CQ 63.0 111.1 AA OPLS (JTR 12-11-85) C -CZ-C2 63.0 111.1 AA OPLS (JTR 12/11/85) C -CZ-CQ 63.0 111.1 AA OPLS (JTR 12/11/85) C -CH-C3 63.0 111.1 ALA C -CH-CV 63.0 111.1 ALA OPLS (JTR 12-11-85) C -CH-CW 63.0 111.1 ALA OPLS (JTR 12-11-85) C -CZ-C3 63.0 111.1 ALA OPLS (JTR 12/11/85) C -CZ-CV 63.0 111.1 ALA OPLS (JTR 12/11/85) C -CZ-CW 63.0 111.1 ALA OPLS (JTR 12/11/85) C -CH-N 63.0 110.1 AA WORK DONE ON 6/23/82 C -CZ-N 63.0 110.1 AA 6/23/82, OPLS (JTR 12/11/85) C -CH-N3 63.0 110.1 AA WORK DONE ON 6/23/82 C -CZ-N3 63.0 110.1 AA 6/23/82, OPLS (JTR 12/11/85) CH-CH-C3 63.0 111.5 ILE CH-CZ-C3 63.0 111.5 ILE OPLS (JTR 12/11/85) CZ-CH-C3 63.0 111.5 ILE OPLS (JTR 12/11/85) CZ-CZ-C3 63.0 111.5 ILE OPLS (JTR 12/11/85) CH-CH-CV 63.0 111.5 ILE OPLS (JTR 12-11-85) CH-CZ-CV 63.0 111.5 ILE OPLS (JTR 12/11/85) CZ-CH-CV 63.0 111.5 ILE OPLS (JTR 12/11/85) CZ-CZ-CV 63.0 111.5 ILE OPLS (JTR 12/11/85) CH-CH-CW 63.0 111.5 ILE OPLS (JTR 12-11-85) CH-CZ-CW 63.0 111.5 ILE OPLS (JTR 12/11/85) CZ-CH-CW 63.0 111.5 ILE OPLS (JTR 12/11/85) CZ-CZ-CW 63.0 111.5 ILE OPLS (JTR 12/11/85) CH-CH-N* 80.0 109.5 SUG CH-CZ-N* 80.0 109.5 SUG OPLS (JTR 12/11/85) CZ-CH-N* 80.0 109.5 SUG OPLS (JTR 12/11/85) CZ-CZ-N* 80.0 109.5 SUG OPLS (JTR 12/11/85) CH-CH-C2 63.0 111.5 SUG,ILE CH-CH-CQ 63.0 111.5 SUG,ILE OPLS (JTR 12-11-85) CH-CZ-C2 63.0 111.5 SUG,ILE OPLS (JTR 12/11/85) CH-CZ-CQ 63.0 111.5 SUG,ILE OPLS (JTR 12/11/85) CZ-CH-C2 63.0 111.5 SUG,ILE OPLS (JTR 12/11/85) CZ-CH-CQ 63.0 111.5 SUG,ILE OPLS (JTR 12/11/85) CZ-CZ-C2 63.0 111.5 SUG,ILE OPLS (JTR 12/11/85) CZ-CZ-CQ 63.0 111.5 SUG,ILE OPLS (JTR 12/11/85) CH-CH-CH 63.0 111.5 SUG CH-CH-CZ 63.0 111.5 SUG OPLS (JTR 12/11/85) CH-CZ-CH 63.0 111.5 SUG OPLS (JTR 12/11/85) CZ-CZ-CH 63.0 111.5 SUG OPLS (JTR 12/11/85) CZ-CH-CZ 63.0 111.5 SUG OPLS (JTR 12/11/85) CZ-CZ-CZ 63.0 111.5 SUG OPLS (JTR 12/11/85) CH-CH-OS 80.0 109.5 SUG CH-CZ-OS 80.0 109.5 SUG OPLS (JTR 12/11/85) CZ-CH-OS 80.0 109.5 SUG OPLS (JTR 12/11/85) CZ-CZ-OS 80.0 109.5 SUG OPLS (JTR 12/11/85) CH-CH-OH 80.0 109.5 THR,end sugar CH-CZ-OH 80.0 109.5 THR,end sugar OPLS (JTR 12/11/85) CZ-CH-OH 80.0 109.5 THR,end sugar OPLS (JTR 12/11/85) CZ-CZ-OH 80.0 109.5 THR,end sugar OPLS (JTR 12/11/85) N -CH-C2 80.0 109.7 ALA JACS 94, 2657 N -CH-CQ 80.0 109.7 ALA JACS94,2657 OPLS (JTR 12-11-85) N -CZ-C2 80.0 109.7 ALA JACS94,2657 OPLS (JTR 12/11/85) N -CZ-CQ 80.0 109.7 ALA JACS94,2657 OPLS (JTR 12/11/85) N -CH-CH 80.0 109.7 ILE JACS 94, 2657 N -CH-CZ 80.0 109.7 ILE JACS94,2657 OPLS (JTR 12/11/85) N -CZ-CH 80.0 109.7 ILE JACS94,2657 OPLS (JTR 12/11/85) N -CZ-CZ 80.0 109.7 ILE JACS94,2657 OPLS (JTR 12/11/85) C2-CH-C3 63.0 111.5 LEU CQ-CH-C3 63.0 111.5 LEU OPLS (JTR 12-11-85) C2-CZ-C3 63.0 111.5 LEU OPLS (JTR 12/11/85) CQ-CZ-C3 63.0 111.5 LEU OPLS (JTR 12/11/85) C2-CH-CV 63.0 111.5 LEU OPLS (JTR 12-11-85) CQ-CH-CV 63.0 111.5 LEU OPLS (JTR 12-11-85) C2-CZ-CV 63.0 111.5 LEU OPLS (JTR 12/11/85) CQ-CZ-CV 63.0 111.5 LEU OPLS (JTR 12/11/85) C2-CH-CW 63.0 111.5 LEU OPLS (JTR 12-11-85) CQ-CH-CW 63.0 111.5 LEU OPLS (JTR 12-11-85) C2-CZ-CW 63.0 111.5 LEU OPLS (JTR 12/11/85) CQ-CZ-CW 63.0 111.5 LEU OPLS (JTR 12/11/85) C2-CH-N* 80.0 109.5 SUG CQ-CH-N* 80.0 109.5 SUG OPLS (JTR 12-11-85) C2-CZ-N* 80.0 109.5 SUG OPLS (JTR 12/11/85) CQ-CZ-N* 80.0 109.5 SUG OPLS (JTR 12/11/85) C2-CH-OS 80.0 109.5 SUG CQ-CH-OS 80.0 109.5 SUG OPLS (JTR 12-11-85) C2-CZ-OS 80.0 109.5 SUG OPLS (JTR 12/11/85) CQ-CZ-OS 80.0 109.5 SUG OPLS (JTR 12/11/85) C2-CH-OH 80.0 109.5 SUG (END GROUP) CQ-CH-OH 80.0 109.5 SUG (END GROUP) OPLS (JTR 12-11-85) C2-CZ-OH 80.0 109.5 SUG (END GROUP) OPLS (JTR 12/11/85) CQ-CZ-OH 80.0 109.5 SUG (END GROUP) OPLS (JTR 12/11/85) C3-CH-OH 80.0 109.5 THR CV-CH-OH 80.0 109.5 THR OPLS (JTR 12-11-85) CW-CH-OH 80.0 109.5 THR OPLS (JTR 12-11-85) C3-CZ-OH 80.0 109.5 THR OPLS (JTR 12/11/85) CV-CZ-OH 80.0 109.5 THR OPLS (JTR 12/11/85) CW-CZ-OH 80.0 109.5 THR OPLS (JTR 12/11/85) C3-CH-C3 63.0 111.5 VAL C3-CH-CV 63.0 111.5 VAL OPLS (JTR 12-11-85) C3-CH-CW 63.0 111.5 VAL OPLS (JTR 12-11-85) CV-CH-CW 63.0 111.5 VAL OPLS (JTR 12-11-85) CV-CH-CV 63.0 111.5 VAL OPLS (JTR 12-11-85) CW-CH-CW 63.0 111.5 VAL OPLS (JTR 12-11-85) C3-CZ-C3 63.0 111.5 VAL OPLS (JTR 12/11/85) C3-CZ-CV 63.0 111.5 VAL OPLS (JTR 12-11-85) C3-CZ-CW 63.0 111.5 VAL OPLS (JTR 12-11-85) CV-CZ-CW 63.0 111.5 VAL OPLS (JTR 12-11-85) CV-CZ-CV 63.0 111.5 VAL OPLS (JTR 12-11-85) CW-CZ-CW 63.0 111.5 VAL OPLS (JTR 12-11-85) C3-CH-N 80. 109.5 ** CV-CH-N 80. 109.5 ** OPLS (JTR 12-11-85) CW-CH-N 80. 109.5 ** OPLS (JTR 12-11-85) C3-CZ-N 80. 109.5 ** OPLS (JTR 12/11/85) CV-CZ-N 80. 109.5 ** OPLS (JTR 12/11/85) CW-CZ-N 80. 109.5 ** OPLS (JTR 12/11/85) NT-CH-C 80.0 109.7 AA NT-CZ-C 80.0 109.7 AA OPLS (JTR 12/11/85) NT-CH-C2 80.0 109.7 AA NT-CH-CQ 80.0 109.7 AA OPLS (JTR 12-11-85) NT-CZ-C2 80.0 109.7 AA OPLS (JTR 12/11/85) NT-CZ-CQ 80.0 109.7 AA OPLS (JTR 12/11/85) NT-CH-C3 80.0 109.7 AA NT-CH-CV 80.0 109.7 AA OPLS (JTR 12-11-85) NT-CH-CW 80.0 109.7 AA OPLS (JTR 12-11-85) NT-CZ-C3 80.0 109.7 AA OPLS (JTR 12-11-85) NT-CZ-CV 80.0 109.7 AA OPLS (JTR 12-11-85) NT-CZ-CW 80.0 109.7 AA OPLS (JTR 12-11-85) NT-CH-CH 80.0 109.7 AA NT-CH-CZ 80.0 109.7 AA OPLS (JTR 12-11-85) NT-CZ-CH 80.0 109.7 AA OPLS (JTR 12-11-85) NT-CZ-CZ 80.0 109.7 AA OPLS (JTR 12-11-85) N3-CH-C2 80.0 109.7 AA by analogy to NT-CH-C2 N3-CH-CQ 80.0 109.7 AA ABOVE, OPLS (JTR 12-11-85) N3-CH-C3 80.0 109.7 AA ABOVE, OPLS (JTR 12-11-85) N3-CZ-C2 80.0 109.7 AA above, OPLS (JTR 12-11-85) N3-CZ-CQ 80.0 109.7 AA above, OPLS (JTR 12-11-85) N*-CH-OS 80.0 109.5 SUG N*-CZ-OS 80.0 109.5 SUG OPLS (JTR 12-11-85) CH-C2-C* 63.0 115.6 TRP(OL) CH-CQ-C* 63.0 115.6 TRP(OL) OPLS (JTR 12-11-85) CZ-C2-C* 63.0 115.6 TRP(OL) OPLS (JTR 12-11-85) CZ-CQ-C* 63.0 115.6 TRP(OL) OPLS (JTR 12-11-85) C2-C2-N3 80.0 111.2 LYS(OL) JCP 76, 1439 C2-CQ-N3 80.0 111.2 LYS(OL),ABOVE, OPLS (JTR 12-11-85) CQ-C2-N3 80.0 111.2 LYS(OL),ABOVE, OPLS (JTR 12-11-85) CQ-CQ-N3 80.0 111.2 LYS(OL),ABOVE, OPLS (JTR 12-11-85) CH-CH-N3 80.0 111.2 LYS(OL) JCP 76, 1439 CH-CZ-N3 80.0 111.2 LYS(OL) JCP76,1439 OPLS (JTR 12-11-85) CZ-CH-N3 80.0 111.2 LYS(OL) JCP76,1439 OPLS (JTR 12-11-85) CZ-CZ-N3 80.0 111.2 LYS(OL) JCP76,1439 OPLS (JTR 12-11-85) C -C2-C2 63.0 112.4 GLU C -C2-CQ 63.0 112.4 GLU OPLS (JTR 12-11-85) C -CQ-C2 63.0 112.4 GLU OPLS (JTR 12-11-85) C -CQ-CQ 63.0 112.4 GLU OPLS (JTR 12-11-85) C -C2-CH 63.0 112.4 ASP C -CQ-CH 63.0 112.4 ASP OPLS (JTR 12-11-85) C -C2-CZ 63.0 112.4 ASP OPLS (JTR 12-11-85) C -CQ-CZ 63.0 112.4 ASP OPLS (JTR 12-11-85) C -C2-N 80.0 110.3 GLY WORK DONE ON 6/23/82 C -CQ-N 80.0 110.3 GLY ABOVE, OPLS (JTR 12-11-85) CC-C2-CH 63.0 113.1 HIS(OL) CC-CQ-CH 63.0 113.1 HIS(OL) OPLS (JTR 12-11-85) CC-C2-CZ 63.0 113.1 HIS(OL) OPLS (JTR 12-11-85) CC-CQ-CZ 63.0 113.1 HIS(OL) OPLS (JTR 12-11-85) CH-C2-CA 63. 114. PHE(OL) SCH JPC 79,2379 CH-CQ-CA 63. 114. PHE(OL)SCHJPC79,2379 OPLS (JTR 12-11-8 CZ-C2-CA 63. 114. PHE(OL) SCHJPC79,2379 OPLS (JTR 12-11- CZ-CQ-CA 63. 114. PHE(OL) SCHJPC79,2379 OPLS (JTR 12-11- CH-C2-CK 63. 114.0 PHE,TYR OPLS (JTR 6-29-89) CK-CK-HK 35. 120.0 PHE,TYR OPLS (JTR 6-29-89) CK-CK-HK 35. 120.0 PHE,TYR OPLS (JTR 6-29-89) CN-CK-HK 35. 120.0 PHE,TYR OPLS (JTR 10-22-90) CB-CK-HK 35. 120.0 PHE,TYR OPLS (JTR 10-22-90) CA-CK-HK 35. 120.0 PHE,TYR OPLS (JTR 6-29-89) C3-CK-CK 70. 120.0 CRESOL OPLS (JTR 7-24-91) C2-CK-CK 70. 120.0 PHE,TYR OPLS (JTR 6-29-89) CK-CK-CK 85. 120.0 PHE,TYR OPLS (JTR 6-29-89) CN-CK-CK 85. 120.0 PHE,TYR OPLS (JTR 10-22-90) CK-CK-CA 85. 120.0 PHE,TYR OPLS (JTR 6-29-89) CK-CA-CK 85. 120.0 PHE,TYR OPLS (JTR 6-29-89) CK-CA-OH 70. 120.0 PHE,TYR OPLS (JTR 6-29-89) CK-CK-OH 70. 120.0 PHE,TYR OPLS (JTR 9/13/91) CH-C2-CH 63.0 112.4 SUG,LEU CH-CQ-CH 63.0 112.4 SUG,LEU OPLS (JTR 12-11-85) CH-C2-CZ 63.0 112.4 SUG,LEU OPLS (JTR 12-11-85) CH-CQ-CZ 63.0 112.4 SUG,LEU OPLS (JTR 12-11-85) CZ-C2-CZ 63.0 112.4 SUG,LEU OPLS (JTR 12-11-85) CZ-CQ-CZ 63.0 112.4 SUG,LEU OPLS (JTR 12-11-85) CH-C2-C2 63.0 112.4 MET CH-C2-CQ 63.0 112.4 MET OPLS (JTR 12-11-85) CH-CQ-C2 63.0 112.4 MET OPLS (JTR 12-11-85) CH-CQ-CQ 63.0 112.4 MET OPLS (JTR 12-11-85) CZ-C2-C2 63.0 112.4 MET OPLS (JTR 12-11-85) CZ-CQ-C2 63.0 112.4 MET OPLS (JTR 12-11-85) CZ-C2-CQ 63.0 112.4 MET OPLS (JTR 12-11-85) CZ-CQ-CQ 63.0 112.4 MET OPLS (JTR 12-11-85) CH-C2-C3 63.0 112.4 ILE CH-C2-CV 63.0 112.4 ILE OPLS (JTR 12-11-85) CH-C2-CW 63.0 112.4 ILE OPLS (JTR 12-11-85) CH-CQ-C3 63.0 112.4 ILE OPLS (JTR 12-11-85) CH-CQ-CV 63.0 112.4 ILE OPLS (JTR 12-11-85) CH-CQ-CW 63.0 112.4 ILE OPLS (JTR 12-11-85) CZ-C2-C3 63.0 112.4 ILE OPLS (JTR 12-11-85) CZ-C2-CV 63.0 112.4 ILE OPLS (JTR 12-11-85) CZ-C2-CW 63.0 112.4 ILE OPLS (JTR 12-11-85) CZ-CQ-C3 63.0 112.4 ILE OPLS (JTR 12-11-85) CZ-CQ-CV 63.0 112.4 ILE OPLS (JTR 12-11-85) CZ-CQ-CW 63.0 112.4 ILE OPLS (JTR 12-11-85) CV-C2-OH 80.0 109.5 OPLS (JTR 06-09-87) CH-C2-OH 80.0 109.5 SER,end sugar CH-CQ-OH 80.0 109.5 SER,end sugar OPLS (JTR 12-11-85) CZ-C2-OH 80.0 109.5 SER,end sugar OPLS (JTR 12-11-85) CZ-CQ-OH 80.0 109.5 SER,end sugar OPLS (JTR 12-11-85) CH-C2-OS 80.0 109.5 SUG CH-CQ-OS 80.0 109.5 SUG OPLS (JTR 12-11-85) CZ-C2-OS 80.0 109.5 SUG OPLS (JTR 12-11-85) CZ-CQ-OS 80.0 109.5 SUG OPLS (JTR 12-11-85) C3-C2-C2 63.0 112.4 CV-C2-C2 63.0 112.4 OPLS CW-C2-C2 63.0 112.4 OPLS C2-C2-C2 63.0 112.4 PRO,LYS C2-C2-CQ 63.0 112.4 PRO,LYS OPLS (JTR 12-11-85) C2-CQ-C2 63.0 112.4 PRO,LYS OPLS (JTR 12-11-85) C2-CQ-CQ 63.0 112.4 PRO,LYS OPLS (JTR 12-11-85) CQ-CQ-C2 63.0 112.4 PRO,LYS OPLS (JTR 12-11-85) CQ-C2-CQ 63.0 112.4 PRO,LYS OPLS (JTR 12-11-85) CQ-CQ-CQ 63.0 112.4 PRO,LYS OPLS (JTR 12-11-85) C2-C2-N 80.0 111.2 PRO JCP 76,1439 C2-CQ-N 80.0 111.2 PRO JCP 76,1439 OPLS (JTR 12-11-85) CQ-C2-N 80.0 111.2 PRO JCP 76,1439 OPLS (JTR 12-11-85) CQ-CQ-N 80.0 111.2 PRO JCP 76,1439 OPLS (JTR 12-11-85) C2-C2-N2 80.0 111.2 ARG JCP 76, 1439 C2-CQ-N2 80.0 111.2 ARG JCP 76,1439 OPLS (JTR 12-11-85) CQ-C2-N2 80.0 111.2 ARG JCP 76,1439 OPLS (JTR 12-11-85) CQ-CQ-N2 80.0 111.2 ARG JCP 76,1439 OPLS (JTR 12-11-85) C2-C2-OS 80.0 109.5 THF fit C2-CQ-OS 80.0 109.5 THF fit OPLS (JTR 12-11-85) CQ-C2-OS 80.0 109.5 THF fit OPLS (JTR 12-11-85) CQ-CQ-OS 80.0 109.5 THF fit OPLS (JTR 12-11-85) C3-C2-OS 80.0 109.5 MEE CV-C2-OS 80.0 109.5 MEE OPLS (JTR 12-11-85) CW-C2-OS 80.0 109.5 MEE OPLS (JTR 12-11-85) C3-CQ-OS 80.0 109.5 MEE OPLS (JTR 12-11-85) CV-CQ-OS 80.0 109.5 MEE OPLS (JTR 12-11-85) CW-CQ-OS 80.0 109.5 MEE OPLS (JTR 12-11-85) NT-C2-C 80.0 111.2 GLY JCP 76, 1439 NT-CQ-C 80.0 111.2 GLYJCP 76,1439 OPLS (JTR 12-11-85) N3-C2-C 80.0 111.2 CHARGED N-TERM GLY (ANALOGY W/ABOVE) N3-CQ-C 80.0 111.2 CHARGED N-TERM GLY (ANALOGY W/ABOVE) NT-C2-C2 80.0 111.2 PRO JCP 76, 1439 NT-C2-CQ 80.0 111.2 PROJCP76,1439 OPLS (JTR 12-11-85) NT-CQ-C2 80.0 111.2 PROJCP76,1439 OPLS (JTR 12-11-85) NT-CQ-CQ 80.0 111.2 PROJCP76,1439 OPLS (JTR 12-11-85) CB-C*-C2 70. 128.6 TRP(OL) CB-CK-C2 70. 128.6 TRP(OL) OPLS (JTR 10-22-90) CG-C*-C2 70. 125. TRP(OL) OPLS (JTR 12-11-85) CG-C*-CQ 70. 125. TRP(OL) OPLS (JTR 12-11-85) CB-C*-CG 85. 106.4 TRP(OL) CK-CK-CG 85. 106.4 TRP(OL) OPLS (JTR 10-22-90) C -N -H 35. 119.8 AA(OL) C -N -CH 50. 121.9 AA(OL) C -N -CZ 50. 121.9 AA(OL) OPLS (JTR 12-11-85) CH-N -H 38. 118.4 AA(OL) CZ-N -H 38. 118.4 AA(OL) OPLS (JTR 12-11-85) C -N -C2 50. 121.9 PRO(OL) C -N -CQ 50. 121.9 PRO(OL) OPLS (JTR 12-11-85) C -N -C3 50. 121.9 TEST!!!!!!!! C -N -CV 50. 121.9 TEST!!!!!!!! OPLS (JTR 12-11-85) C -N -CW 50. 121.9 TEST!!!!!!!! OPLS (JTR 12-11-85) C -N -CT 50. 121.9 C2-N -H 38. 118.4 AA(OL) CQ-N -H 38. 118.4 AA(OL) OPLS (JTR 12-11-85) C3-N -H 38. 118.4 TEST!!!!!!! CV-N -H 38. 118.4 TEST!!!!!!! OPLS (JTR 12-11-85) CW-N -H 38. 118.4 TEST!!!!!!! OPLS (JTR 12-11-85) CT-N -H 38. 118.4 CH-N -C2 50. 118. PRO(OL)DETAR JACS 99,1232 CH-N -CQ 50. 118. PRO(OL)above, OPLS (JTR 12-11-85) CZ-N -C2 50. 118. PRO(OL)above, OPLS (JTR 12-11-85) CZ-N -CQ 50. 118. PRO(OL)above, OPLS (JTR 12-11-85) H -N -H 35. 120. ADE,CYT,GUA,GLN,ASN ** H3-N -H3 35. 120. ADE,CYT,GUA,GLN,ASN ** C -N -H2 35. 120. GLN,ASN ** C -N*-CJ 70. 121.6 URA,CYT C -N*-CH 70. 117.6 URA,CYT C -N*-CZ 70. 117.6 URA,CYT OPLS (JTR 12-11-85) CJ-N*-CH 70. 121.2 URA,CYT CJ-N*-CZ 70. 121.2 URA,CYT OPLS (JTR 12-11-85) CB-N*-CE 70. 105.4 GUA,ADE CE-N*-C3 70. 128.8 Methylated purines CE-N*-CV 70. 128.8 Methylated purines, OPLS (JTR 12-11-85 CE-N*-CW 70. 128.8 Methylated purines, OPLS (JTR 12-11-85 CE-N*-CH 70. 128.8 GUA,ADE CE-N*-CZ 70. 128.8 GUA,ADE OPLS (JTR 12-11-85) CB-N*-C3 70. 125.8 9 methylated guan,aden CB-N*-CV 70. 125.8 9 me-gua,ade, OPLS (JTR 12-11-85) CB-N*-CW 70. 125.8 9 me-gua,ade, OPLS (JTR 12-11-85) CB-N*-CH 70. 125.8 GUA,ADE CB-N*-CZ 70. 125.8 GUA,ADE OPLS (JTR 12-11-85) C -NA-H 35. 116.8 GUA,URA(2) C -NA-CA 70. 125.2 GUA C -NA-C 70. 126.4 URA CA-NA-H 35. 118.0 GUA CC-NA-CP 70. 107.3 HIS(OL) CK-NA-CK 70. 107.3 HIS(OL) OPLS (JTR 10-22-90) CC-NA-H 35. 126.35 HIS(OL) CK-NA-H 35. 126.35 HIS(OL) OPLS (JTR 10-22-90) CG-NA-H 35. 126.35 HIS(OL) CN-NA-CG 70. 111.6 TRP(OL) CN-NA-CK 70. 111.6 TRP(OL) OPLS (JTR 10-22-90) CN-NA-H 35. 124.2 TRP CP-NA-CG 70. 107.3 HIS(OL) CP-NA-H 35. 126.35 HIS(OL) CB-NB-CE 70. 103.8 GUA,ADE CF-NB-CP 70. 105.3 HIS(OL) CK-NB-CK 70. 105.3 HIS(OL) OPLS (JTR 10-22-90) CC-NB-CP 70. 105.3 HIS(OL) C -NC-CA 70. 120.5 CYT CA-NC-CI 70. 118.6 ADE CA-NC-CB 70. 112.2 GUA CB-NC-CI 70. 111.0 ADE CA-N2-C2 50. 123.2 ARG(OL) C4-N2-C2 50. 123.2 ARG(OL) OPLS (JTR 09-22-86) CA-N2-CQ 50. 123.2 ARG(OL), OPLS (JTR 12-11-85) CA-N2-C3 50. 123.2 ARG(OL) CA-N2-CV 50. 123.2 ARG(OL), OPLS (JTR 12-11-85) CA-N2-CW 50. 123.2 ARG(OL), OPLS (JTR 12-11-85) CA-N2-H 35. 120. ARG(OL) CA-N2-H2 35. 120. ADE,CYT,GUA,ARG CA-N2-H3 35. 120. ARG C2-N2-H2 35. 118.4 ARG(OL) CQ-N2-H2 35. 118.4 ARG(OL) OPLS (JTR 12-11-85) C2-N2-H3 35. 118.4 ARG CQ-N2-H3 35. 118.4 ARG OPLS (JTR 12-11-85) C3-N2-H2 35. 118.4 ARG(OL) CV-N2-H2 35. 118.4 ARG(OL), OPLS (JTR 12-11-85) CW-N2-H2 35. 118.4 ARG(OL), OPLS (JTR 12-11-85) H2-N2-H2 35. 120. ADE,CYT,GUA,GLN,ASN,ARG H3-N2-H3 35. 120. ARG C3-N3-H3 35. 109.5 CV-N3-H3 35. 109.5 OPLS (JTR 12-11-85) CW-N3-H3 35. 109.5 OPLS (JTR 12-11-85) C2-N3-H3 35. 109.5 LYS CQ-N3-H3 35. 109.5 LYS OPLS (JTR 12-11-85) CH-N3-H3 35. 109.5 LYS CZ-N3-H3 35. 109.5 LYS OPLS (JTR 12-11-85) H3-N3-H3 35. 109.5 LYS C2-NT-H2 35. 109.5 AA CQ-NT-H2 35. 109.5 AA OPLS (JTR 12-11-85) CH-NT-H2 35. 109.5 GLY CZ-NT-H2 35. 109.5 GLY OPLS (JTR 12-11-85) H2-NT-H2 35. 109.5 AA(END) HO-OH-HO 47. 104.5 HT-OT-HT 600. 104.52 TIP3P MODEL OPLS (JTR 12-11-85) H4-O4-H4 600. 104.52 TIP4P MODEL OPLS (JTR 12-11-85) H4-O4-M4 600. 52.26 TIP4P MODEL OPLS (JTR 12-11-85) CH-OH-HO 55.0 108.5 THR(OL),SUG CZ-OH-HO 55.0 108.5 THR(OL),SUG OPLS (JTR 12-11-85) C2-OH-HO 55.0 108.5 SUG,SER(OL,mod) CQ-OH-HO 55.0 108.5 SUG,SER(OL,mod) OPLS (JTR 12-11-85) C3-OH-HO 55.0 108.5 SUG,SER(OL,mod) CV-OH-HO 55.0 108.5 SUG,SER(OL,mod) OPLS (JTR 12-11-85) CW-OH-HO 55.0 108.5 SUG,SER(OL,mod) OPLS (JTR 12-11-85) HO-OH-P 45.0 108.5 SUG(OL) CH-OS-CH 100.0 111.8 SUG(dme based) CH-OS-CZ 100.0 111.8 SUG(dme based) OPLS (JTR 12-11-85) CZ-OS-CZ 100.0 111.8 SUG(dme based) OPLS (JTR 12-11-85) C2-OS-C2 100.0 111.8 DME based CQ-OS-C2 100.0 111.8 DME based OPLS (JTR 12-11-85) CQ-OS-CQ 100.0 111.8 DME based OPLS (JTR 12-11-85) C2-OS-C3 100.0 111.8 DME based C2-OS-CV 100.0 111.8 DME based OPLS (JTR 12-11-85) C2-OS-CW 100.0 111.8 DME based OPLS (JTR 12-11-85) CQ-OS-C3 100.0 111.8 DME based OPLS (JTR 12-11-85) CQ-OS-CV 100.0 111.8 DME based OPLS (JTR 12-11-85) CQ-OS-CW 100.0 111.8 DME based OPLS (JTR 12-11-85) C3-OS-P 100.0 120.5 DMPhos based CV-OS-P 100.0 120.5 DMPhos based OPLS (JTR 12-11-85) CW-OS-P 100.0 120.5 DMPhos based OPLS (JTR 12-11-85) CH-OS-P 100.0 120.5 SUG CZ-OS-P 100.0 120.5 SUG OPLS (JTR 12-11-85) C2-OS-P 100.0 120.5 SUG(OL) CQ-OS-P 100.0 120.5 SUG(OL) OPLS (JTR 12-11-85) C2-OS-HO 55.0 108.5 SUG CQ-OS-HO 55.0 108.5 SUG OPLS (JTR 12-11-85) CH-OS-HO 55.0 108.5 SUG CZ-OS-HO 55.0 108.5 SUG OPLS (JTR 12-11-85) OS-P -O2 100.0 108.23 SUG(OL) OS-P -OS 45.0 102.6 SUG(OL) O2-P -O2 140.0 119.9 SUG(OL) OS-P -OH 45.0 102.6 SUG(OL) OH-P -O2 45.0 108.23 SUG(OL) C -OH-HO 35. 113.0 TYR(PHENOL) HARMONY MEOH CA-OH-HO 35. 113.0 TYR(PHENOL) OPLS (JTR 10-25-86) CK-OH-HO 35. 113.0 TYR(PHENOL) OPLS (JTR 9-13-91) NA-CK-HK 35. 120.0 HIS, OPLS (JTR 10-22-90) NB-CK-HK 35. 120.0 HIS, OPLS (JTR 10-22-90) X -FE-NB-X 1 0.0 0.0 2. X -FE-NP-X 1 0.0 0. 2. X -FE-NO-X 1 0.0 0. 2. X -NP-CC-X 4 6.0 180.0 2. X -NO-CC-X 4 6.0 180.0 2. X -CB-CC-X 4 20.0 180.0 2. X -CC-CD-X 2 10.0 180.0 2. X -CB-C2-X 2 1.5 0. 3. X -CB-CQ-X 2 1.5 0. 3. X -NP-CC-X 4 6.0 180.0 2. X -CB-CY-X 2 5.0 180.0 2. X -C -CB-X 4 4.4 180. 2. X -C -CD-X 2 5.3 180. 2. X -C -CH-X 4 0.0 0. 2. X -C -CZ-X 4 0.0 0. 2. X -C -CJ-X 2 3.1 180. 2. X -C -CM-X 4 3.1 180. 2. X -C -CT-X 6 0.0 0. 2. X -C -N -X 4 10.0 180. 2. X -C -N*-X 4 5.8 180. 2. X -C -N2-X 4 6.8 180. 2. X -C4-N2-X 4 6.8 180. 2. X -C -NA-X 4 5.4 180. 2. X -C -NC-X 2 8.0 180. 2. X -C -OH-X 2 1.8 180. 2. X -CA-OH-X 2 1.8 180. 2. X -CK-OH-X 2 1.8 180. 2. X -C*-C2-X 2 0.0 0. 2. X -C*-CQ-X 2 0.0 0. 2. X -C*-CB-X 4 2.4 180. 2. X -C*-CG-X 2 23.6 180. 2. X -CA-CB-X 4 5.1 180. 2. X -CA-CD-X 2 5.3 180. 2. X -CA-CJ-X 2 3.7 180. 2. X -CA-C2-X 2 0.0 0. 2. X -CA-CQ-X 2 0.0 0. 2. X -CA-NA-X 4 6.0 180. 2. X -CA-NC-X 2 9.6 180. 2. X -CA-N2-X 4 6.8 180. 2. X -CB-CB-X 4 16.3 180. 2. X -CB-CD-X 2 5.3 180. 2. X -CB-CN-X 4 4.4 180. 2. X -CB-NB-X 2 5.1 180. 2. X -CB-N*-X 4 6.6 180. 2. X -CB-NC-X 2 8.3 180. 2. X -CC-CF-X 2 14.3 180. 2. X -CC-CG-X 2 15.9 180. 2. X -CC-NA-X 4 5.6 180. 2. X -CC-NB-X 2 4.8 180. 2. X -CK-NA-X 4 5.6 180. 2. X -CK-NB-X 2 4.8 180. 2. X -CD-CD-X 1 5.3 180. 2. X -CD-CN-X 2 5.3 180. 2. X -CE-NB-X 1 20.0 180. 2. X -CF-NB-X 1 4.8 180. 2. X -CG-NA-X 2 6.0 180. 2. X -CI-NC-X 1 13.5 180. 2. X -CJ-CJ-X 1 24.4 180. 2. X -CJ-CM-X 2 27.2 180. 2. X -CN-NA-X 4 6.1 180. 2. X -CP-NA-X 2 9.3 180. 2. X -CP-NB-X 1 10.0 180. 2. X -CT-CT-X 9 2.0 0. 3. X -CT-N -X 6 0.0 0. 3. X -CH-CH-X 4 2.0 0. 3. X -CH-CZ-X 4 2.0 0. 3. X -CZ-CZ-X 4 2.0 0. 3. X -CH-C2-X 2 2.0 0. 3. X -CH-CQ-X 2 2.0 0. 3. X -CZ-C2-X 2 2.0 0. 3. X -CZ-CQ-X 2 2.0 0. 3. X -CH-N -X 4 0.0 0. 3. X -CZ-N -X 4 0.0 0. 3. X -CH-N*-X 4 0.0 0. 2. X -CZ-N*-X 4 0.0 0. 2. X -CH-OH-X 2 0.5 0. 3. X -CZ-OH-X 2 0.5 0. 3. X -CH-OS-X 2 1.45 0. 3. X -CZ-OS-X 2 1.45 0. 3. X -C2-N3-X 3 1.4 0. 3. X -CQ-N3-X 3 1.4 0. 3. X -CH-N3-X 6 1.4 0. 3. X -CZ-N3-X 6 1.4 0. 3. X -C2-CC-X 2 0.0 0. 2. X -CQ-CC-X 2 0.0 0. 2. X -C2-C -X 2 0.0 180. 3. X -CQ-C -X 2 0.0 180. 3. X -C2-C2-X 1 2.0 0. 3. X -CQ-C2-X 1 2.0 0. 3. X -CQ-CQ-X 1 2.0 0. 3. X -C2-N -X 2 0.0 0. 3. X -CQ-N -X 2 0.0 0. 3. X -C2-S -X 1 1.0 0. 3. X -CQ-S -X 1 1.0 0. 3. X -C2-SH-X 1 0.75 0. 3. X -CQ-SH-X 1 0.75 0. 3. X -C2-N2-X 1 0.0 0. 3. X -CQ-N2-X 1 0.0 0. 3. X -C2-OH-X 1 0.5 0. 3. X -CQ-OH-X 1 0.5 0. 3. X -C2-OS-X 1 1.45 0. 3. X -CQ-OS-X 1 1.45 0. 3. X -N*-CJ-X 2 7.4 180. 2. X -NT-C2-X 2 1.0 0. 3. X -NT-CQ-X 2 1.0 0. 3. X -NT-CH-X 4 1.0 0. 3. X -NT-CZ-X 4 1.0 0. 3. X -OH-P -X 3 0.75 0. 3. X -OS-P -X 3 0.75 0. 3. X -N*-CE-X 2 6.7 180. 2. X -C2-CK-X 2 0. 0. 2. X -CK-CK-X 4 5.3 180. 2. X -CK-CA-X 4 5.3 180. 2. X -CK-CN-X 4 5.3 180. 2. X -CK-CB-X 4 5.3 180. 2. C2-C2-S -LP 1 0. 0. 3. C2-CQ-S -LP 1 0. 0. 3. CQ-C2-S -LP 1 0. 0. 3. CQ-CQ-S -LP 1 0. 0. 3. CH-C2-SH-LP 1 0. 0. 3. CH-CQ-SH-LP 1 0. 0. 3. CZ-C2-SH-LP 1 0. 0. 3. CZ-CQ-SH-LP 1 0. 0. 3. LP-S -S -LP 1 0. 0. 3. LP-S -S -C2 1 0. 0. 3. LP-S -S -CQ 1 0. 0. 3. LP-S -S -C3 1 0. 0. 3. LP-S -S -CV 1 0. 0. 3. LP-S -S -CW 1 0. 0. 3. O -C -C2-N 1 0.2 180. 3. O -C -CQ-N 1 0.2 180. 3. O -C -CH-N 1 0.1 180. 3. O -C -CZ-N 1 0.1 180. 3. O -C -CH-C2 1 0.1 180. 3. O -C -CH-CQ 1 0.1 180. 3. O -C -CZ-C2 1 0.1 180. 3. O -C -CZ-CQ 1 0.1 180. 3. O -C -CH-CH 1 0.1 180. 3. O -C -CH-CZ 1 0.1 180. 3. O -C -CZ-CH 1 0.1 180. 3. O -C -CZ-CZ 1 0.1 180. 3. HC-CT-C -O 1 0.067 180. 3. CT-CT-C -O 1 0.067 180. 3. N -CT-C -O 1 0.067 180. 3. H -N -C -O 1 2.5 180. -2. H -N -C -O 1 0.65 0. 1. C2-S -S -C2 1 3.5 0. -2. C2-S -S -C2 1 0.6 0. 3. C2-S -S -CQ 1 3.5 0. -2. C2-S -S -CQ 1 0.6 0. 3. CQ-S -S -CQ 1 3.5 0. -2. CQ-S -S -CQ 1 0.6 0. 3. C3-S -S -C3 1 3.5 0. -2. C3-S -S -C3 1 0.6 0. 3. C3-S -S -CV 1 3.5 0. -2. C3-S -S -CV 1 0.6 0. 3. CV-S -S -CV 1 3.5 0. -2. CV-S -S -CV 1 0.6 0. 3. C3-S -S -CW 1 3.5 0. -2. C3-S -S -CW 1 0.6 0. 3. CW-S -S -CW 1 3.5 0. -2. CW-S -S -CW 1 0.6 0. 3. CV-S -S -CW 1 3.5 0. -2. CV-S -S -CW 1 0.6 0. 3. OS-CH-CH-OS 1 0.5 0. -3. OS-CH-CH-OS 1 0.5 0. 2. OS-CH-CZ-OS 1 0.5 0. -3. OS-CH-CZ-OS 1 0.5 0. 2. OS-CZ-CH-OS 1 0.5 0. -3. OS-CZ-CH-OS 1 0.5 0. 2. OS-CZ-CZ-OS 1 0.5 0. -3. OS-CZ-CZ-OS 1 0.5 0. 2. OS-C2-CH-OS 1 1.0 0. -3. OS-C2-CH-OS 1 0.5 0. 2. OS-CQ-CH-OS 1 1.0 0. -3. OS-CQ-CH-OS 1 0.5 0. 2. OS-C2-CZ-OS 1 1.0 0. -3. OS-C2-CZ-OS 1 0.5 0. 2. OS-CQ-CZ-OS 1 1.0 0. -3. OS-CQ-CZ-OS 1 0.5 0. 2. OS-CH-CH-OH 1 0.5 0. -3. OS-CH-CH-OH 1 0.5 0. 2. OS-CH-CZ-OH 1 0.5 0. -3. OS-CH-CZ-OH 1 0.5 0. 2. OS-CZ-CH-OH 1 0.5 0. -3. OS-CZ-CH-OH 1 0.5 0. 2. OS-CZ-CZ-OH 1 0.5 0. -3. OS-CZ-CZ-OH 1 0.5 0. 2. OS-CH-C2-OH 1 1.0 0. -3. OS-CH-C2-OH 1 0.5 0. 2. OS-CH-CQ-OH 1 1.0 0. -3. OS-CH-CQ-OH 1 0.5 0. 2. OS-CZ-C2-OH 1 1.0 0. -3. OS-CZ-C2-OH 1 0.5 0. 2. OS-CZ-CQ-OH 1 1.0 0. -3. OS-CZ-CQ-OH 1 0.5 0. 2. OS-C2-CH-OH 1 1.0 0. -3. OS-C2-CH-OH 1 0.5 0. 2. OS-CQ-CH-OH 1 1.0 0. -3. OS-CQ-CH-OH 1 0.5 0. 2. OS-C2-CZ-OH 1 1.0 0. -3. OS-C2-CZ-OH 1 0.5 0. 2. OS-CQ-CZ-OH 1 1.0 0. -3. OS-CQ-CZ-OH 1 0.5 0. 2. OS-C2-C2-OH 1 2.0 0. -3. OS-C2-C2-OH 1 0.5 0. 2. OS-C2-CQ-OH 1 2.0 0. -3. OS-C2-CQ-OH 1 0.5 0. 2. OS-CQ-C2-OH 1 2.0 0. -3. OS-CQ-C2-OH 1 0.5 0. 2. OS-CQ-CQ-OH 1 2.0 0. -3. OS-CQ-CQ-OH 1 0.5 0. 2. OS-C2-C2-OS 1 2.0 0. -3. OS-C2-C2-OS 1 0.5 0. 2. OS-C2-CQ-OS 1 2.0 0. -3. OS-C2-CQ-OS 1 0.5 0. 2. OS-CQ-CQ-OS 1 2.0 0. -3. OS-CQ-CQ-OS 1 0.5 0. 2. OH-CH-CH-OH 1 0.5 0. -3. OH-CH-CH-OH 1 0.5 0. 2. OH-CH-CZ-OH 1 0.5 0. -3. OH-CH-CZ-OH 1 0.5 0. 2. OH-CZ-CZ-OH 1 0.5 0. -3. OH-CZ-CZ-OH 1 0.5 0. 2. OH-C2-C2-OH 1 2.0 0. -3. OH-C2-C2-OH 1 0.5 0. 2. OH-C2-CQ-OH 1 2.0 0. -3. OH-C2-CQ-OH 1 0.5 0. 2. OH-CQ-CQ-OH 1 2.0 0. -3. OH-CQ-CQ-OH 1 0.5 0. 2. OH-C2-CH-OH 1 1.0 0. -3. OH-C2-CH-OH 1 0.5 0. 2. OH-CQ-CH-OH 1 1.0 0. -3. OH-CQ-CH-OH 1 0.5 0. 2. OH-C2-CZ-OH 1 1.0 0. -3. OH-C2-CZ-OH 1 0.5 0. 2. OH-CQ-CZ-OH 1 1.0 0. -3. OH-CQ-CZ-OH 1 0.5 0. 2. C2-OS-C2-C2 1 1.45 0. -3. C2-OS-C2-C2 1 0.10 0. 2. C2-OS-C2-CQ 1 1.45 0. -3. C2-OS-C2-CQ 1 0.10 0. 2. C2-OS-CQ-C2 1 1.45 0. -3. C2-OS-CQ-C2 1 0.10 0. 2. CQ-OS-C2-C2 1 1.45 0. -3. CQ-OS-C2-C2 1 0.10 0. 2. C2-OS-CQ-CQ 1 1.45 0. -3. C2-OS-CQ-CQ 1 0.10 0. 2. CQ-OS-CQ-C2 1 1.45 0. -3. CQ-OS-CQ-C2 1 0.10 0. 2. CQ-OS-C2-CQ 1 1.45 0. -3. CQ-OS-C2-CQ 1 0.10 0. 2. CQ-OS-CQ-CQ 1 1.45 0. -3. CQ-OS-CQ-CQ 1 0.10 0. 2. C3-OS-C2-C3 1 1.45 0. -3. C3-OS-C2-C3 1 0.10 0. 2. C3-OS-C2-CV 1 1.45 0. -3. C3-OS-C2-CV 1 0.10 0. 2. CV-OS-C2-C3 1 1.45 0. -3. CV-OS-C2-C3 1 0.10 0. 2. CV-OS-C2-CV 1 1.45 0. -3. CV-OS-C2-CV 1 0.10 0. 2. C3-OS-C2-CW 1 1.45 0. -3. C3-OS-C2-CW 1 0.10 0. 2. CW-OS-C2-C3 1 1.45 0. -3. CW-OS-C2-C3 1 0.10 0. 2. CW-OS-C2-CW 1 1.45 0. -3. CW-OS-C2-CW 1 0.10 0. 2. CV-OS-C2-CW 1 1.45 0. -3. CV-OS-C2-CW 1 0.10 0. 2. CW-OS-C2-CV 1 1.45 0. -3. CW-OS-C2-CV 1 0.10 0. 2. CH-OS-CH-C2 1 0.725 0. -3. CH-OS-CH-C2 1 0.1 0. 2. CZ-OS-CZ-C2 1 0.725 0. -3. CZ-OS-CZ-C2 1 0.1 0. 2. CH-OS-CZ-C2 1 0.725 0. -3. CH-OS-CZ-C2 1 0.1 0. 2. CZ-OS-CH-C2 1 0.725 0. -3. CZ-OS-CH-C2 1 0.1 0. 2. C3-OS-CQ-C3 1 1.45 0. -3. C3-OS-CQ-C3 1 0.10 0. 2. C3-OS-CQ-CV 1 1.45 0. -3. C3-OS-CQ-CV 1 0.10 0. 2. CV-OS-CQ-C3 1 1.45 0. -3. CV-OS-CQ-C3 1 0.10 0. 2. CV-OS-CQ-CV 1 1.45 0. -3. CV-OS-CQ-CV 1 0.10 0. 2. C3-OS-CQ-CW 1 1.45 0. -3. C3-OS-CQ-CW 1 0.10 0. 2. CW-OS-CQ-C3 1 1.45 0. -3. CW-OS-CQ-C3 1 0.10 0. 2. CW-OS-CQ-CW 1 1.45 0. -3. CW-OS-CQ-CW 1 0.10 0. 2. CV-OS-CQ-CW 1 1.45 0. -3. CV-OS-CQ-CW 1 0.10 0. 2. CW-OS-CQ-CV 1 1.45 0. -3. CW-OS-CQ-CV 1 0.10 0. 2. CH-OS-CH-CQ 1 0.725 0. -3. CH-OS-CH-CQ 1 0.1 0. 2. CZ-OS-CZ-CQ 1 0.725 0. -3. CZ-OS-CZ-CQ 1 0.1 0. 2. CH-OS-CZ-CQ 1 0.725 0. -3. CH-OS-CZ-CQ 1 0.1 0. 2. CZ-OS-CH-CQ 1 0.725 0. -3. CZ-OS-CH-CQ 1 0.1 0. 2. CH-OS-CH-CH 1 0.725 0. -3. CH-OS-CH-CH 1 0.1 0. 2. CZ-OS-CZ-CH 1 0.725 0. -3. CZ-OS-CZ-CH 1 0.1 0. 2. CH-OS-CZ-CZ 1 0.725 0. -3. CH-OS-CZ-CZ 1 0.1 0. 2. CZ-OS-CH-CZ 1 0.725 0. -3. CZ-OS-CH-CZ 1 0.1 0. 2. CZ-OS-CH-CH 1 0.725 0. -3. CZ-OS-CH-CH 1 0.1 0. 2. CH-OS-CH-CZ 1 0.725 0. -3. CH-OS-CH-CZ 1 0.1 0. 2. CH-OS-CZ-CH 1 0.725 0. -3. CH-OS-CZ-CH 1 0.1 0. 2. CZ-OS-CZ-CZ 1 0.725 0. -3. CZ-OS-CZ-CZ 1 0.1 0. 2. C2-OS-CH-C2 1 0.725 0. -3. C2-OS-CH-C2 1 0.1 0. 2. C2-OS-CZ-C2 1 0.725 0. -3. C2-OS-CZ-C2 1 0.1 0. 2. C2-OS-CH-CQ 1 0.725 0. -3. C2-OS-CH-CQ 1 0.1 0. 2. C2-OS-CZ-CQ 1 0.725 0. -3. C2-OS-CZ-CQ 1 0.1 0. 2. CQ-OS-CH-C2 1 0.725 0. -3. CQ-OS-CH-C2 1 0.1 0. 2. CQ-OS-CZ-C2 1 0.725 0. -3. CQ-OS-CZ-C2 1 0.1 0. 2. CQ-OS-CH-CQ 1 0.725 0. -3. CQ-OS-CH-CQ 1 0.1 0. 2. CQ-OS-CZ-CQ 1 0.725 0. -3. CQ-OS-CZ-CQ 1 0.1 0. 2. C2-OS-CH-C3 1 0.725 0. -3. C2-OS-CH-C3 1 0.1 0. 2. CQ-OS-CH-C3 1 0.725 0. -3. CQ-OS-CH-C3 1 0.1 0. 2. C2-OS-CZ-C3 1 0.725 0. -3. C2-OS-CZ-C3 1 0.1 0. 2. CQ-OS-CZ-C3 1 0.725 0. -3. CQ-OS-CZ-C3 1 0.1 0. 2. C2-OS-CH-CV 1 0.725 0. -3. C2-OS-CH-CV 1 0.1 0. 2. CQ-OS-CH-CV 1 0.725 0. -3. CQ-OS-CH-CV 1 0.1 0. 2. C2-OS-CZ-CV 1 0.725 0. -3. C2-OS-CZ-CV 1 0.1 0. 2. CQ-OS-CZ-CV 1 0.725 0. -3. CQ-OS-CZ-CV 1 0.1 0. 2. C2-OS-CH-CW 1 0.725 0. -3. C2-OS-CH-CW 1 0.1 0. 2. CQ-OS-CH-CW 1 0.725 0. -3. CQ-OS-CH-CW 1 0.1 0. 2. C2-OS-CZ-CW 1 0.725 0. -3. C2-OS-CZ-CW 1 0.1 0. 2. CQ-OS-CZ-CW 1 0.725 0. -3. CQ-OS-CZ-CW 1 0.1 0. 2. C3-OS-CH-C3 1 0.725 0. -3. C3-OS-CH-C3 1 0.1 0. 2. C3-OS-CH-CV 1 0.725 0. -3. C3-OS-CH-CV 1 0.1 0. 2. CV-OS-CH-C3 1 0.725 0. -3. CV-OS-CH-C3 1 0.1 0. 2. CV-OS-CH-CV 1 0.725 0. -3. CV-OS-CH-CV 1 0.1 0. 2. C3-OS-CH-CW 1 0.725 0. -3. C3-OS-CH-CW 1 0.1 0. 2. CW-OS-CH-C3 1 0.725 0. -3. CW-OS-CH-C3 1 0.1 0. 2. CW-OS-CH-CW 1 0.725 0. -3. CW-OS-CH-CW 1 0.1 0. 2. CV-OS-CH-CW 1 0.725 0. -3. CV-OS-CH-CW 1 0.1 0. 2. CW-OS-CH-CV 1 0.725 0. -3. CW-OS-CH-CV 1 0.1 0. 2. C3-OS-CZ-C3 1 0.725 0. -3. C3-OS-CZ-C3 1 0.1 0. 2. C3-OS-CZ-CV 1 0.725 0. -3. C3-OS-CZ-CV 1 0.1 0. 2. CV-OS-CZ-C3 1 0.725 0. -3. CV-OS-CZ-C3 1 0.1 0. 2. CV-OS-CZ-CV 1 0.725 0. -3. CV-OS-CZ-CV 1 0.1 0. 2. C3-OS-CZ-CW 1 0.725 0. -3. C3-OS-CZ-CW 1 0.1 0. 2. CW-OS-CZ-C3 1 0.725 0. -3. CW-OS-CZ-C3 1 0.1 0. 2. CW-OS-CZ-CW 1 0.725 0. -3. CW-OS-CZ-CW 1 0.1 0. 2. CV-OS-CZ-CW 1 0.725 0. -3. CV-OS-CZ-CW 1 0.1 0. 2. CW-OS-CZ-CV 1 0.725 0. -3. CW-OS-CZ-CV 1 0.1 0. 2. C2-OS-C2-C3 1 0.725 0. -3. C2-OS-C2-C3 1 0.1 0. 2. C2-OS-CQ-C3 1 0.725 0. -3. C2-OS-CQ-C3 1 0.1 0. 2. CQ-OS-C2-C3 1 0.725 0. -3. CQ-OS-C2-C3 1 0.1 0. 2. CQ-OS-CQ-C3 1 0.725 0. -3. CQ-OS-CQ-C3 1 0.1 0. 2. C2-OS-C2-CV 1 0.725 0. -3. C2-OS-C2-CV 1 0.1 0. 2. C2-OS-CQ-CV 1 0.725 0. -3. C2-OS-CQ-CV 1 0.1 0. 2. CQ-OS-C2-CV 1 0.725 0. -3. CQ-OS-C2-CV 1 0.1 0. 2. CQ-OS-CQ-CV 1 0.725 0. -3. CQ-OS-CQ-CV 1 0.1 0. 2. C2-OS-C2-CW 1 0.725 0. -3. C2-OS-C2-CW 1 0.1 0. 2. C2-OS-CQ-CW 1 0.725 0. -3. C2-OS-CQ-CW 1 0.1 0. 2. CQ-OS-C2-CW 1 0.725 0. -3. CQ-OS-C2-CW 1 0.1 0. 2. CQ-OS-CQ-CW 1 0.725 0. -3. CQ-OS-CQ-CW 1 0.1 0. 2. CH-OS-CH-N* 1 0.725 0. -3. CH-OS-CH-N* 1 0.000 0. 2. CH-OS-CZ-N* 1 0.725 0. -3. CH-OS-CZ-N* 1 0.000 0. 2. CZ-OS-CH-N* 1 0.725 0. -3. CZ-OS-CH-N* 1 0.000 0. 2. CZ-OS-CZ-N* 1 0.725 0. -3. CZ-OS-CZ-N* 1 0.000 0. 2. OH-P -OS-C2 1 .25 0. -3. OH-P -OS-C2 1 .75 0. 2. OH-P -OS-CQ 1 .25 0. -3. OH-P -OS-CQ 1 .75 0. 2. OH-P -OS-CH 1 .25 0. -3. OH-P -OS-CH 1 .75 0. 2. OH-P -OS-CZ 1 .25 0. -3. OH-P -OS-CZ 1 .75 0. 2. OS-P -OS-CH 1 .25 0. -3. OS-P -OS-CH 1 .75 0. 2. OS-P -OS-CZ 1 .25 0. -3. OS-P -OS-CZ 1 .75 0. 2. OS-P -OS-C2 1 .25 0. -3. OS-P -OS-C2 1 .75 0. 2. OS-P -OS-CQ 1 .25 0. -3. OS-P -OS-CQ 1 .75 0. 2. OS-P -OS-C3 1 .25 0. -3. OS-P -OS-C3 1 .75 0. 2. OH-P -OS-C3 1 .25 0. -3. OH-P -OS-C3 1 .75 0. 2. OS-P -OS-CV 1 .25 0. -3. OS-P -OS-CV 1 .75 0. 2. OH-P -OS-CV 1 .25 0. -3. OH-P -OS-CV 1 .75 0. 2. OS-P -OS-CW 1 .25 0. -3. OS-P -OS-CW 1 .75 0. 2. OH-P -OS-CW 1 .25 0. -3. OH-P -OS-CW 1 .75 0. 2. X -CC-CC-X 0.0 180. 2. X -X -NT-H2 1.0 180. 2. X -X -CK-HK 2. 180. 2. X -CH-NT-C 14.0 180.0 3. X -CZ-NT-C 14.0 180.0 3. X -CH-N3-C 14.0 180.0 3. X -CZ-N3-C 14.0 180.0 3. X -CB-NO-X 0.0 180.0 2. X -CB-NP-X 0.0 180.0 2. X -CB-CC-X 0.0 180.0 2. CH-CH-C -N3 7.0 180. 3. CH-CZ-C -N3 7.0 180. 3. CZ-CH-C -N3 7.0 180. 3. CZ-CZ-C -N3 7.0 180. 3. C2-CH-C -N3 7.0 180. 3. CQ-CH-C -N3 7.0 180. 3. C2-CZ-C -N3 7.0 180. 3. CQ-CZ-C -N3 7.0 180. 3. C3-CH-CA-C3 7.0 180. 3. C3-CH-CA-CV 7.0 180. 3. CV-CH-CA-C3 7.0 180. 3. C3-CH-CA-CW 7.0 180. 3. CW-CH-CA-C3 7.0 180. 3. CV-CH-CA-CW 7.0 180. 3. CW-CH-CA-CV 7.0 180. 3. CV-CH-CA-CV 7.0 180. 3. CW-CH-CA-CW 7.0 180. 3. C3-CZ-CA-C3 7.0 180. 3. C3-CZ-CA-CV 7.0 180. 3. CV-CZ-CA-C3 7.0 180. 3. C3-CZ-CA-CW 7.0 180. 3. CW-CZ-CA-C3 7.0 180. 3. CV-CZ-CA-CW 7.0 180. 3. CW-CZ-CA-CV 7.0 180. 3. CV-CZ-CA-CV 7.0 180. 3. CW-CZ-CA-CW 7.0 180. 3. X -C2-CH-X 14.0 180. 3. X -CQ-CH-X 14.0 180. 3. X -C2-CZ-X 14.0 180. 3. X -CQ-CZ-X 14.0 180. 3. X -CH-CH-X 14.0 180. 3. X -CH-CZ-X 14.0 180. 3. X -CZ-CZ-X 14.0 180. 3. X -X -N -H 1.0 180. 2. X -X -NA-H 1.0 180. 2. X -X -C -O 10.5 180. 2. X -O2-C -O2 10.5 180. 2. X -CH-N -C 14. 180. 3. X -CZ-N -C 14. 180. 3. X -H2-N -H2 1.0 180. 2. X -N2-CA-N2 10.5 180. 2. X -N2-C -N2 10.5 180. 2. X -N2-C4-N2 10.5 180. 2. X -CA-NA-X 7.0 180.0 2. X -CH-N -C2 1.0 180. 2. X -CH-N -CQ 1.0 180. 2. X -CZ-N -C2 1.0 180. 2. X -CZ-N -CQ 1.0 180. 2. HT OT 0000. 0000. 4. C2 CX C CM CD CE CI CJ CY HO H2 H3 N N2 N* NT NP NO OH W S SH FE STDU RE H 1.00 .020 HC 1.375 .038 HO 1.00 .020 H2 1.00 .020 H3 1.00 .020 HS 1.00 .020 OW 1.80 0.12 OH 1.65 0.15 OS 1.65 0.15 O 1.6 0.20 O2 1.6 0.20 CH 1.85 0.09 CZ 1.85 0.09 C2 1.925 0.12 CQ 1.925 0.12 C3 2.00 0.15 CV 2.00 0.15 CW 2.00 0.15 C 1.85 0.120 C* 1.85 0.120 CB 1.85 0.120 CC 1.85 0.120 CN 1.85 0.120 CA 1.85 0.120 C4 1.85 0.120 CD 1.85 0.12 CF 1.85 0.12 CG 1.85 0.12 CP 1.85 0.12 N 1.75 0.16 NA 1.75 0.16 NB 1.75 0.16 NC 1.75 0.16 NT 1.85 0.12 IM 2.00 0.30 IP 1.60 0.05 N3 1.85 0.08 S 2.00 0.20 SH 2.00 0.20 P 2.10 0.20 CU 1.2 0.05 CT 1.80 0.06 I 2.35 0.40 LP 1.2 0.016 ZN 1.85 0.06 STUB RE H 1.00 .020 HC 1.375 .038 HO 1.00 .020 H2 1.00 .020 H3 1.00 .020 HS 1.00 .020 OW 1.80 0.12 OH 1.65 0.15 OS 1.65 0.15 O 1.6 0.20 O2 1.6 0.20 CH 2.385 0.049 CZ 2.385 0.049 C2 2.235 0.114 C3 2.165 0.181 CV 2.165 0.181 CW 2.165 0.181 C 1.85 0.120 C* 1.85 0.120 CB 1.85 0.120 CC 1.85 0.120 CN 1.85 0.120 CA 1.85 0.120 C4 1.85 0.120 CD 1.85 0.12 CF 1.85 0.12 CG 1.85 0.12 CP 1.85 0.12 N 1.75 0.16 NA 1.75 0.16 NB 1.75 0.16 NC 1.75 0.16 NT 1.85 0.12 IM 2.00 0.30 IP 1.60 0.05 N3 1.85 0.08 S 2.00 0.20 SH 2.00 0.20 P 2.10 0.20 CU 1.2 0.05 CT 1.80 0.06 I 2.35 0.40 LP 1.2 0.016 ZN 1.85 0.06 OPLS AC H 0.00 0.00 HO 0.00 0.00 H3 0.00 0.00 HS 0.00 0.00 HT 0.00 0.00 H4 0.00 0.00 HK 4841.3 24.1 OH 476600.0 569.3 OS 361380.0 495.7 O 380000.0 565.0 O2 380000.0 565.0 OT 582100.0 595.0 O4 600000.0 610.0 CK 1121800.0 560.4 CH 2901000.0 963.5 CZ 3393700.0 1042.1 C2 5934600.0 1673.7 CQ 4279000.0 1421.2 C3 8171500.0 2286.9 C4 3366.8 25.9 CV 8801400.0 2482.1 CW 6164700.0 2047.4 C 3248100.0 1168.0 CA 3402700.0 1223.6 CD 3402700.0 1223.6 CP 4485400.0 1613.0 CF 4485400.0 1613.0 CC 4485400.0 1613.0 CN 4485400.0 1613.0 CG 4485400.0 1613.0 C* 4485400.0 1613.0 CB 4485400.0 1613.0 CT 1813150.0 602.2 N 944300.0 801.3 NA 944300.0 801.3 NB 944300.0 801.3 N2 944300.0 801.3 N3 944300.0 801.3 S 4006300.0 2001.6 M4 0.0 0.0 ZN 395000.0 307.9 CL 26000420.3 3500.0511 END Temporary workarounds: none Files affected: amber6/dat/opls_parm.dat