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*** ***elNémo ID: 220814122439138978Job options:ID = 220814122439138978 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= 623000.00000 step= 311500000 REMARK THIS IS A SIMULATION BOX CRYST1 52.885 52.885 52.885 90.00 90.00 90.00 P 1 1 MODEL 1 ATOM 1 BB2 C 401 33.800 25.800 13.700 1.00 0.00 ATOM 2 BB3 C 401 34.600 27.200 15.100 1.00 0.00 ATOM 3 CSC1 C 401 33.100 24.300 15.100 1.00 0.00 ATOM 4 CSC2 C 401 31.200 24.200 13.800 1.00 0.00 ATOM 5 CSC3 C 401 32.000 21.800 15.200 1.00 0.00 ATOM 6 BB1 G 402 37.700 27.900 15.800 1.00 0.00 ATOM 7 BB2 G 402 34.200 28.000 18.700 1.00 0.00 ATOM 8 BB3 G 402 35.500 27.900 20.600 1.00 0.00 ATOM 9 GSC1 G 402 32.500 26.800 18.900 1.00 0.00 ATOM 10 GSC2 G 402 29.900 28.100 17.900 1.00 0.00 ATOM 11 GSC3 G 402 30.000 25.300 17.200 1.00 0.00 ATOM 12 GSC4 G 402 32.700 25.300 18.500 1.00 0.00 ATOM 13 BB1 U 403 38.200 26.300 21.400 1.00 0.00 ATOM 14 BB2 U 403 38.000 27.700 25.300 1.00 0.00 ATOM 15 BB3 U 403 36.300 26.700 26.600 1.00 0.00 ATOM 16 USC1 U 403 38.000 29.400 26.000 1.00 0.00 ATOM 17 USC2 U 403 38.900 30.100 27.900 1.00 0.00 ATOM 18 USC3 U 403 38.600 32.100 25.700 1.00 0.00 ATOM 19 BB1 G 404 33.900 25.600 24.100 1.00 0.00 ATOM 20 BB2 G 404 31.300 27.200 22.300 1.00 0.00 ATOM 21 BB3 G 404 29.900 28.400 23.400 1.00 0.00 ATOM 22 GSC1 G 404 29.800 26.000 21.200 1.00 0.00 ATOM 23 GSC2 G 404 27.000 25.800 19.900 1.00 0.00 ATOM 24 GSC3 G 404 28.200 23.200 20.200 1.00 0.00 ATOM 25 GSC4 G 404 30.600 24.500 21.400 1.00 0.00 ATOM 26 BB1 A 405 28.900 28.000 26.300 1.00 0.00 ATOM 27 BB2 A 405 26.000 28.100 23.400 1.00 0.00 ATOM 28 BB3 A 405 24.300 29.400 23.900 1.00 0.00 ATOM 29 ASC1 A 405 25.000 26.400 22.700 1.00 0.00 ATOM 30 ASC2 A 405 23.200 25.500 21.400 1.00 0.00 ATOM 31 ASC3 A 405 24.400 23.100 21.900 1.00 0.00 ATOM 32 ASC4 A 405 26.000 25.200 23.200 1.00 0.00 ATOM 33 BB1 C 406 23.500 29.900 27.200 1.00 0.00 ATOM 34 BB2 C 406 22.800 26.200 26.100 1.00 0.00 ATOM 35 BB3 C 406 21.100 25.100 27.300 1.00 0.00 ATOM 36 CSC1 C 406 24.100 24.900 26.100 1.00 0.00 ATOM 37 CSC2 C 406 24.300 22.700 25.700 1.00 0.00 ATOM 38 CSC3 C 406 26.700 24.300 26.400 1.00 0.00 ATOM 39 BB1 U 407 20.400 25.200 30.200 1.00 0.00 ATOM 40 BB2 U 407 18.000 27.800 31.800 1.00 0.00 ATOM 41 BB3 U 407 18.800 29.100 33.700 1.00 0.00 ATOM 42 USC1 U 407 16.200 27.400 32.200 1.00 0.00 ATOM 43 USC2 U 407 14.800 28.500 33.700 1.00 0.00 ATOM 44 USC3 U 407 14.200 25.700 32.900 1.00 0.00 ATOM 45 BB1 C 408 20.600 28.200 36.200 1.00 0.00 ATOM 46 BB2 C 408 17.100 26.800 36.200 1.00 0.00 ATOM 47 BB3 C 408 16.200 26.000 38.400 1.00 0.00 ATOM 48 CSC1 C 408 16.900 25.400 35.200 1.00 0.00 ATOM 49 CSC2 C 408 15.700 23.500 35.200 1.00 0.00 ATOM 50 CSC3 C 408 17.700 23.800 33.100 1.00 0.00 ATOM 51 BB1 U 409 18.000 24.900 40.800 1.00 0.00 ATOM 52 BB2 U 409 20.100 22.300 38.700 1.00 0.00 ATOM 53 BB3 U 409 22.000 24.100 38.100 1.00 0.00 ATOM 54 USC1 U 409 19.500 22.100 37.100 1.00 0.00 ATOM 55 USC2 U 409 20.500 21.100 35.400 1.00 0.00 ATOM 56 USC3 U 409 17.700 20.700 35.600 1.00 0.00 TER ENDMDL A second structure was input as follows:TITLE Title of the system in water t= 624000.00000 step= 312000000 REMARK THIS IS A SIMULATION BOX CRYST1 52.822 52.822 52.822 60.00 60.00 90.00 P 1 1 MODEL 1 ATOM 1 BB2 C 401 45.000 39.000 17.100 1.00 0.00 ATOM 2 BB3 C 401 43.700 38.300 15.600 1.00 0.00 ATOM 3 CSC1 C 401 43.400 35.800 16.900 1.00 0.00 ATOM 4 CSC2 C 401 41.600 34.800 16.000 1.00 0.00 ATOM 5 CSC3 C 401 43.100 33.300 17.800 1.00 0.00 ATOM 6 BB1 G 402 40.100 38.600 15.700 1.00 0.00 ATOM 7 BB2 G 402 41.900 41.900 15.600 1.00 0.00 ATOM 8 BB3 G 402 41.900 42.900 13.900 1.00 0.00 ATOM 9 GSC1 G 402 40.800 40.700 15.300 1.00 0.00 ATOM 10 GSC2 G 402 40.600 38.400 13.400 1.00 0.00 ATOM 11 GSC3 G 402 39.500 37.600 16.000 1.00 0.00 ATOM 12 GSC4 G 402 40.000 40.400 16.700 1.00 0.00 ATOM 13 BB1 U 403 40.900 41.500 10.800 1.00 0.00 ATOM 14 BB2 U 403 39.500 44.800 10.900 1.00 0.00 ATOM 15 BB3 U 403 37.600 45.500 11.200 1.00 0.00 ATOM 16 USC1 U 403 39.300 43.500 10.000 1.00 0.00 ATOM 17 USC2 U 403 39.000 41.700 11.400 1.00 0.00 ATOM 18 USC3 U 403 41.400 41.700 9.800 1.00 0.00 ATOM 19 BB1 G 404 35.300 43.600 13.300 1.00 0.00 ATOM 20 BB2 G 404 38.200 44.100 15.700 1.00 0.00 ATOM 21 BB3 G 404 37.800 44.600 17.500 1.00 0.00 ATOM 22 GSC1 G 404 36.900 44.200 14.900 1.00 0.00 ATOM 23 GSC2 G 404 34.500 45.600 13.800 1.00 0.00 ATOM 24 GSC3 G 404 34.400 42.700 13.500 1.00 0.00 ATOM 25 GSC4 G 404 37.300 42.800 14.100 1.00 0.00 ATOM 26 BB1 A 405 34.500 45.500 18.000 1.00 0.00 ATOM 27 BB2 A 405 34.300 42.000 17.600 1.00 0.00 ATOM 28 BB3 A 405 34.800 42.400 19.400 1.00 0.00 ATOM 29 ASC1 A 405 35.300 40.300 17.500 1.00 0.00 ATOM 30 ASC2 A 405 34.600 38.200 18.400 1.00 0.00 ATOM 31 ASC3 A 405 37.200 37.900 18.600 1.00 0.00 ATOM 32 ASC4 A 405 36.800 40.300 17.000 1.00 0.00 ATOM 33 BB1 C 406 36.800 40.500 21.500 1.00 0.00 ATOM 34 BB2 C 406 39.400 43.000 20.500 1.00 0.00 ATOM 35 BB3 C 406 38.700 41.100 20.000 1.00 0.00 ATOM 36 CSC1 C 406 37.400 40.400 22.200 1.00 0.00 ATOM 37 CSC2 C 406 35.800 39.000 21.600 1.00 0.00 ATOM 38 CSC3 C 406 35.300 40.600 23.800 1.00 0.00 ATOM 39 BB1 U 407 41.300 38.700 19.900 1.00 0.00 ATOM 40 BB2 U 407 43.300 41.700 19.600 1.00 0.00 ATOM 41 BB3 U 407 43.800 42.600 21.400 1.00 0.00 ATOM 42 USC1 U 407 42.400 40.700 19.800 1.00 0.00 ATOM 43 USC2 U 407 43.500 38.900 20.700 1.00 0.00 ATOM 44 USC3 U 407 41.000 38.300 19.500 1.00 0.00 ATOM 45 BB1 C 408 41.600 42.200 24.100 1.00 0.00 ATOM 46 BB2 C 408 41.200 45.700 23.200 1.00 0.00 ATOM 47 BB3 C 408 41.800 44.900 24.800 1.00 0.00 ATOM 48 CSC1 C 408 40.900 42.400 24.100 1.00 0.00 ATOM 49 CSC2 C 408 41.800 41.100 25.600 1.00 0.00 ATOM 50 CSC3 C 408 40.800 39.900 23.300 1.00 0.00 ATOM 51 BB1 U 409 39.400 44.100 27.000 1.00 0.00 ATOM 52 BB2 U 409 37.500 44.100 23.900 1.00 0.00 ATOM 53 BB3 U 409 37.300 45.900 22.900 1.00 0.00 ATOM 54 USC1 U 409 37.800 44.300 25.100 1.00 0.00 ATOM 55 USC2 U 409 37.100 45.900 26.600 1.00 0.00 ATOM 56 USC3 U 409 39.300 44.200 27.500 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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