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*** ***elNémo ID: 22081412293512191Job options:ID = 22081412293512191 JOBID = USERID = unknown PRIVAT = 0 NMODES = 5 DQMIN = -100 DQMAX = 100 DQSTEP = 20 DOGRAPHS = on DOPROJMODS = on DORMSD = on NRBL = 0 CUTOFF = 0 CAONLY = 0 Input data for this run:TITLE 5'-R(*CP*GP*UP*GP*AP*CP*UP*CP*U)-3' t= 124000.00000 step= 62000000 REMARK THIS IS A SIMULATION BOX CRYST1 52.802 52.802 52.802 90.00 90.00 90.00 P 1 1 MODEL 1 ATOM 1 BB2 C 401 25.800 21.500 37.900 1.00 0.00 ATOM 2 BB3 C 401 23.300 21.800 37.700 1.00 0.00 ATOM 3 CSC1 C 401 26.200 23.200 38.100 1.00 0.00 ATOM 4 CSC2 C 401 25.100 25.100 38.900 1.00 0.00 ATOM 5 CSC3 C 401 27.700 25.400 37.700 1.00 0.00 ATOM 6 BB1 G 402 22.100 21.800 34.500 1.00 0.00 ATOM 7 BB2 G 402 22.400 25.500 36.000 1.00 0.00 ATOM 8 BB3 G 402 20.900 26.800 35.300 1.00 0.00 ATOM 9 GSC1 G 402 24.100 26.800 35.500 1.00 0.00 ATOM 10 GSC2 G 402 25.300 29.600 35.200 1.00 0.00 ATOM 11 GSC3 G 402 27.200 27.600 34.200 1.00 0.00 ATOM 12 GSC4 G 402 25.100 25.600 35.100 1.00 0.00 ATOM 13 BB1 U 403 19.600 26.600 32.400 1.00 0.00 ATOM 14 BB2 U 403 22.600 28.900 32.000 1.00 0.00 ATOM 15 BB3 U 403 22.400 31.200 30.900 1.00 0.00 ATOM 16 USC1 U 403 24.300 28.500 31.700 1.00 0.00 ATOM 17 USC2 U 403 26.300 29.600 31.600 1.00 0.00 ATOM 18 USC3 U 403 26.400 26.700 31.200 1.00 0.00 ATOM 19 BB1 G 404 21.200 31.000 27.800 1.00 0.00 ATOM 20 BB2 G 404 25.300 30.500 28.000 1.00 0.00 ATOM 21 BB3 G 404 26.300 31.700 26.400 1.00 0.00 ATOM 22 GSC1 G 404 26.500 28.700 27.900 1.00 0.00 ATOM 23 GSC2 G 404 29.100 27.300 28.200 1.00 0.00 ATOM 24 GSC3 G 404 26.900 25.300 28.000 1.00 0.00 ATOM 25 GSC4 G 404 25.100 27.700 27.800 1.00 0.00 ATOM 26 BB1 A 405 25.600 32.100 23.300 1.00 0.00 ATOM 27 BB2 A 405 29.800 31.000 24.300 1.00 0.00 ATOM 28 BB3 A 405 31.100 31.700 22.800 1.00 0.00 ATOM 29 ASC1 A 405 31.000 29.300 25.000 1.00 0.00 ATOM 30 ASC2 A 405 33.200 28.500 25.300 1.00 0.00 ATOM 31 ASC3 A 405 31.900 26.100 25.500 1.00 0.00 ATOM 32 ASC4 A 405 29.800 28.200 24.900 1.00 0.00 ATOM 33 BB1 C 406 30.700 31.300 19.500 1.00 0.00 ATOM 34 BB2 C 406 29.900 32.000 16.500 1.00 0.00 ATOM 35 BB3 C 406 27.600 32.500 15.700 1.00 0.00 ATOM 36 CSC1 C 406 30.300 30.600 15.600 1.00 0.00 ATOM 37 CSC2 C 406 30.000 29.800 13.500 1.00 0.00 ATOM 38 CSC3 C 406 31.400 28.100 15.300 1.00 0.00 ATOM 39 BB1 U 407 25.100 31.700 17.700 1.00 0.00 ATOM 40 BB2 U 407 26.500 28.900 15.600 1.00 0.00 ATOM 41 BB3 U 407 25.000 27.100 14.900 1.00 0.00 ATOM 42 USC1 U 407 27.900 28.000 16.300 1.00 0.00 ATOM 43 USC2 U 407 28.500 25.800 16.000 1.00 0.00 ATOM 44 USC3 U 407 29.600 27.200 18.300 1.00 0.00 ATOM 45 BB1 C 408 22.300 26.200 16.500 1.00 0.00 ATOM 46 BB2 C 408 25.500 25.500 18.400 1.00 0.00 ATOM 47 BB3 C 408 25.100 23.700 20.000 1.00 0.00 ATOM 48 CSC1 C 408 26.300 26.700 19.500 1.00 0.00 ATOM 49 CSC2 C 408 27.700 26.500 21.300 1.00 0.00 ATOM 50 CSC3 C 408 26.700 29.200 20.600 1.00 0.00 ATOM 51 BB1 U 409 22.700 22.600 21.600 1.00 0.00 ATOM 52 BB2 U 409 23.300 25.500 23.800 1.00 0.00 ATOM 53 BB3 U 409 23.200 27.800 22.900 1.00 0.00 ATOM 54 USC1 U 409 25.000 25.400 24.400 1.00 0.00 ATOM 55 USC2 U 409 26.500 27.000 24.700 1.00 0.00 ATOM 56 USC3 U 409 27.400 24.200 24.500 1.00 0.00 TER ENDMDL A second structure was input as follows:TITLE Title of the system in water t= 124000.00000 step= 62000000 REMARK THIS IS A SIMULATION BOX CRYST1 52.760 52.760 52.760 60.00 60.00 90.00 P 1 1 MODEL 1 ATOM 1 BB2 C 401 34.500 31.300 17.500 1.00 0.00 ATOM 2 BB3 C 401 35.600 31.500 15.900 1.00 0.00 ATOM 3 CSC1 C 401 38.300 31.900 17.100 1.00 0.00 ATOM 4 CSC2 C 401 39.400 31.200 15.300 1.00 0.00 ATOM 5 CSC3 C 401 40.700 31.200 17.800 1.00 0.00 ATOM 6 BB1 G 402 35.900 34.600 13.700 1.00 0.00 ATOM 7 BB2 G 402 32.700 34.700 15.400 1.00 0.00 ATOM 8 BB3 G 402 32.200 36.100 16.600 1.00 0.00 ATOM 9 GSC1 G 402 34.500 35.100 15.000 1.00 0.00 ATOM 10 GSC2 G 402 37.400 35.100 15.400 1.00 0.00 ATOM 11 GSC3 G 402 36.700 34.100 12.700 1.00 0.00 ATOM 12 GSC4 G 402 34.100 35.300 13.500 1.00 0.00 ATOM 13 BB1 U 403 33.000 39.100 15.200 1.00 0.00 ATOM 14 BB2 U 403 36.000 38.400 17.300 1.00 0.00 ATOM 15 BB3 U 403 35.700 38.500 19.300 1.00 0.00 ATOM 16 USC1 U 403 35.300 38.600 16.400 1.00 0.00 ATOM 17 USC2 U 403 34.400 40.600 16.200 1.00 0.00 ATOM 18 USC3 U 403 33.600 38.700 14.200 1.00 0.00 ATOM 19 BB1 G 404 38.500 38.800 21.600 1.00 0.00 ATOM 20 BB2 G 404 39.300 36.000 19.300 1.00 0.00 ATOM 21 BB3 G 404 40.900 36.400 17.900 1.00 0.00 ATOM 22 GSC1 G 404 39.200 36.200 20.400 1.00 0.00 ATOM 23 GSC2 G 404 39.500 38.800 21.800 1.00 0.00 ATOM 24 GSC3 G 404 37.500 37.200 23.000 1.00 0.00 ATOM 25 GSC4 G 404 38.600 35.100 21.300 1.00 0.00 ATOM 26 BB1 A 405 40.300 39.000 15.700 1.00 0.00 ATOM 27 BB2 A 405 40.800 40.900 18.700 1.00 0.00 ATOM 28 BB3 A 405 41.800 41.400 17.100 1.00 0.00 ATOM 29 ASC1 A 405 39.500 42.000 18.900 1.00 0.00 ATOM 30 ASC2 A 405 37.300 41.600 18.100 1.00 0.00 ATOM 31 ASC3 A 405 36.700 42.800 20.400 1.00 0.00 ATOM 32 ASC4 A 405 39.700 42.400 20.400 1.00 0.00 ATOM 33 BB1 C 406 39.700 43.500 14.900 1.00 0.00 ATOM 34 BB2 C 406 43.000 44.800 15.000 1.00 0.00 ATOM 35 BB3 C 406 41.300 45.600 14.400 1.00 0.00 ATOM 36 CSC1 C 406 40.400 43.500 13.500 1.00 0.00 ATOM 37 CSC2 C 406 39.000 43.100 15.100 1.00 0.00 ATOM 38 CSC3 C 406 38.800 41.600 12.700 1.00 0.00 ATOM 39 BB1 U 407 38.600 47.200 16.400 1.00 0.00 ATOM 40 BB2 U 407 41.200 47.100 18.800 1.00 0.00 ATOM 41 BB3 U 407 42.200 45.300 18.900 1.00 0.00 ATOM 42 USC1 U 407 40.200 47.000 18.200 1.00 0.00 ATOM 43 USC2 U 407 38.500 45.600 18.100 1.00 0.00 ATOM 44 USC3 U 407 38.200 48.000 16.600 1.00 0.00 ATOM 45 BB1 C 408 43.600 44.100 21.900 1.00 0.00 ATOM 46 BB2 C 408 45.500 42.800 19.200 1.00 0.00 ATOM 47 BB3 C 408 44.300 42.300 20.900 1.00 0.00 ATOM 48 CSC1 C 408 44.700 44.600 21.900 1.00 0.00 ATOM 49 CSC2 C 408 43.300 44.600 23.700 1.00 0.00 ATOM 50 CSC3 C 408 43.700 47.000 22.400 1.00 0.00 ATOM 51 BB1 U 409 45.900 40.300 23.100 1.00 0.00 ATOM 52 BB2 U 409 43.800 37.900 21.100 1.00 0.00 ATOM 53 BB3 U 409 44.700 37.200 19.400 1.00 0.00 ATOM 54 USC1 U 409 44.700 38.300 21.900 1.00 0.00 ATOM 55 USC2 U 409 46.900 38.600 22.000 1.00 0.00 ATOM 56 USC3 U 409 45.500 38.700 24.600 1.00 0.00 TER ENDMDL If you find results from this site helpful for your research, please cite one of our papers:
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