FORCE FIELD FOR SOD ACTIVE SITE, monomer or dimer MASS CU 63.55 NL 14.01 NK 14.01 NJ 14.01 NM 14.01 NN 14.01 NQ 14.01 NR 14.01 O9 15.99 BOND !! formal, we use shake during MD!! CU-S 40. 2.20 CU-NL 40. 2.13 CU-NJ 40. 2.13 CU-NK 40. 2.13 CC-NL 422. 1.385 CR-NL 488. 1.335 CW-NJ 427. 1.381 CR-NJ 488. 1.335 CW-NK 427. 1.381 CR-NK 488. 1.335 CC-NM 422. 1.385 CR-NM 488. 1.335 CC-NN 422. 1.385 CR-NN 488. 1.335 CC-NQ 422. 1.385 CR-NQ 488. 1.335 CW-NR 427. 1.381 CR-NR 488. 1.335 O9-O9 488. 1.335 ANGL CT-S -CU 20. 110.0 S -CU-S 20. 180.0 NJ-CU-NL 20. 137.0 NK-CU-NL 20. 91.2 NJ-CU-NK 20. 109.9 NJ-CU-NR 20. 87.5 NK-CU-NR 20. 162.3 NL-CU-NR 20. 78.8 CC-NL-CU 20. 126.0 CR-NL-CU 20. 126.0 CW-NJ-CU 20. 126.0 CR-NJ-CU 20. 126.0 CW-NK-CU 20. 126.0 CR-NK-CU 20. 126.0 CW-NR-CU 20. 126.0 CR-NR-CU 20. 126.0 CR-NJ-CW 70. 107.3 HC-CR-NJ 35. 120.0 CC-CW-NJ 70. 105.9 HC-CW-NJ 35. 120.0 NA-CR-NJ 70. 110.7 CC-NM-CR 70. 107.3 CT-CC-NM 70. 122.2 CW-CC-NM 70. 108.7 HC-CR-NM 35. 120.0 CW-CC-NM 70. 108.7 NA-CR-NM 70. 110.7 CC-NN-CR 70. 107.3 CT-CC-NN 70. 122.2 CW-CC-NN 70. 108.7 HC-CR-NN 35. 120.0 CW-CC-NN 70. 108.7 NA-CR-NN 70. 110.7 CC-NQ-CR 70. 107.3 CT-CC-NQ 70. 122.2 CW-CC-NQ 70. 108.7 HC-CR-NQ 35. 120.0 CW-CC-NQ 70. 108.7 NA-CR-NQ 70. 110.7 CC-NL-CR 70. 107.3 CT-CC-NL 70. 122.2 CW-CC-NL 70. 108.7 HC-CR-NL 35. 120.0 CW-CC-NL 70. 108.7 NA-CR-NL 70. 110.7 CR-NK-CW 70. 107.3 HC-CR-NK 35. 120.0 CC-CW-NK 70. 105.9 NA-CR-NK 70. 110.7 HC-CW-NK 35. 120.0 CR-NR-CW 70. 107.3 CR-NR-CV 70. 105.3 HC-CR-NR 35. 120.0 HC-CW-NR 35. 120.0 CC-CV-NR 70. 109.9 CC-CW-NR 70. 105.9 NQ-CR-NR 70. 120.0 DIHE S -CU-S -CT 2 0.0 0.0 3. X -CU-NJ-X 2 0.0 0.0 3. X -CU-NK-X 2 0.0 0.0 3. X -CU-NL-X 2 0.0 0.0 3. X -CU-NR-X 2 0.0 0.0 3. X -CR-NK-X 4 9.3 180. 2. X -CW-NK-X 4 6.0 180. 2. X -CR-NJ-X 4 9.3 180. 2. X -CW-NJ-X 4 6.0 180. 2. X -CR-NJ-X 4 9.3 180. 2. X -CW-NJ-X 4 6.0 180. 2. X -CC-NM-X 4 5.6 180. 2. X -CR-NM-X 4 9.3 180. 2. X -CC-NN-X 4 5.6 180. 2. X -CR-NN-X 4 9.3 180. 2. X -CC-NQ-X 4 5.6 180. 2. X -CR-NQ-X 4 9.3 180. 2. X -CC-NL-X 4 5.6 180. 2. X -CR-NL-X 4 9.3 180. 2. X -CW-NR-X 4 6.0 180. 2. X -NR-CW-X 4 6.0 180. 2. X -CR-NK-CU 2 0.0 180. 2. X -CW-NK-CU 2 0.0 180. 2. X -CR-NJ-CU 2 0.0 180. 2. X -CW-NJ-CU 2 0.0 180. 2. X -CC-NL-CU 2 0.0 180. 2. X -CR-NL-CU 2 0.0 180. 2. X -CW-NR-CU 2 0.0 180. 2. X -CR-NR-CU 2 0.0 180. 2. NONB AC CU 1.1 0.0125 NL 1.75 0.16 NJ 1.75 0.16 NK 1.75 0.16 NM 1.75 0.16 NN 1.75 0.16 NQ 1.75 0.16 NR 1.75 0.16 O9 1.54 0.70