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*** ***elNémo ID: 220814122523143256Job options:ID = 220814122523143256 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= 874000.00000 step= 437000000 REMARK THIS IS A SIMULATION BOX CRYST1 52.914 52.914 52.914 90.00 90.00 90.00 P 1 1 MODEL 1 ATOM 1 BB2 C 401 19.800 20.800 32.600 1.00 0.00 ATOM 2 BB3 C 401 18.000 22.400 31.900 1.00 0.00 ATOM 3 CSC1 C 401 21.300 21.900 32.400 1.00 0.00 ATOM 4 CSC2 C 401 21.700 24.000 33.200 1.00 0.00 ATOM 5 CSC3 C 401 23.900 22.500 32.100 1.00 0.00 ATOM 6 BB1 G 402 16.800 22.800 29.100 1.00 0.00 ATOM 7 BB2 G 402 17.300 26.100 31.300 1.00 0.00 ATOM 8 BB3 G 402 16.100 27.900 30.300 1.00 0.00 ATOM 9 GSC1 G 402 19.100 27.000 31.800 1.00 0.00 ATOM 10 GSC2 G 402 20.700 28.600 34.000 1.00 0.00 ATOM 11 GSC3 G 402 22.500 27.000 32.400 1.00 0.00 ATOM 12 GSC4 G 402 20.100 26.100 30.800 1.00 0.00 ATOM 13 BB1 U 403 15.100 28.600 27.300 1.00 0.00 ATOM 14 BB2 U 403 19.700 28.000 26.200 1.00 0.00 ATOM 15 BB3 U 403 19.000 25.900 26.200 1.00 0.00 ATOM 16 USC1 U 403 21.200 27.900 27.400 1.00 0.00 ATOM 17 USC2 U 403 19.700 29.400 28.500 1.00 0.00 ATOM 18 USC3 U 403 22.400 29.100 29.600 1.00 0.00 ATOM 19 BB1 G 404 17.200 24.200 23.800 1.00 0.00 ATOM 20 BB2 G 404 19.300 20.700 23.200 1.00 0.00 ATOM 21 BB3 G 404 21.100 21.100 24.600 1.00 0.00 ATOM 22 GSC1 G 404 20.100 20.200 21.500 1.00 0.00 ATOM 23 GSC2 G 404 18.700 22.800 20.500 1.00 0.00 ATOM 24 GSC3 G 404 19.300 21.000 18.300 1.00 0.00 ATOM 25 GSC4 G 404 20.600 19.200 20.400 1.00 0.00 ATOM 26 BB1 A 405 22.700 23.500 25.600 1.00 0.00 ATOM 27 BB2 A 405 25.800 20.600 26.100 1.00 0.00 ATOM 28 BB3 A 405 26.600 21.000 27.900 1.00 0.00 ATOM 29 ASC1 A 405 27.500 20.200 24.900 1.00 0.00 ATOM 30 ASC2 A 405 29.700 19.300 24.900 1.00 0.00 ATOM 31 ASC3 A 405 30.000 20.500 22.400 1.00 0.00 ATOM 32 ASC4 A 405 27.100 21.000 23.500 1.00 0.00 ATOM 33 BB1 C 406 27.100 24.000 29.100 1.00 0.00 ATOM 34 BB2 C 406 28.400 23.900 25.500 1.00 0.00 ATOM 35 BB3 C 406 30.300 25.200 25.000 1.00 0.00 ATOM 36 CSC1 C 406 27.300 24.400 24.200 1.00 0.00 ATOM 37 CSC2 C 406 27.400 24.200 21.900 1.00 0.00 ATOM 38 CSC3 C 406 24.800 25.100 23.100 1.00 0.00 ATOM 39 BB1 U 407 30.900 28.100 26.500 1.00 0.00 ATOM 40 BB2 U 407 30.500 27.900 22.700 1.00 0.00 ATOM 41 BB3 U 407 31.700 29.300 21.300 1.00 0.00 ATOM 42 USC1 U 407 28.900 28.100 21.800 1.00 0.00 ATOM 43 USC2 U 407 28.000 27.200 19.900 1.00 0.00 ATOM 44 USC3 U 407 26.100 28.200 21.900 1.00 0.00 ATOM 45 BB1 C 408 32.000 32.300 22.200 1.00 0.00 ATOM 46 BB2 C 408 32.200 33.600 25.800 1.00 0.00 ATOM 47 BB3 C 408 34.100 34.000 26.900 1.00 0.00 ATOM 48 CSC1 C 408 31.200 32.800 27.200 1.00 0.00 ATOM 49 CSC2 C 408 30.700 33.600 29.300 1.00 0.00 ATOM 50 CSC3 C 408 29.400 31.100 28.400 1.00 0.00 ATOM 51 BB1 U 409 36.400 31.900 26.700 1.00 0.00 ATOM 52 BB2 U 409 35.900 33.300 30.300 1.00 0.00 ATOM 53 BB3 U 409 37.700 32.700 31.700 1.00 0.00 ATOM 54 USC1 U 409 34.400 32.900 31.300 1.00 0.00 ATOM 55 USC2 U 409 33.700 33.800 33.300 1.00 0.00 ATOM 56 USC3 U 409 32.000 31.900 32.000 1.00 0.00 TER ENDMDL A second structure was input as follows:TITLE Title of the system in water t= 875000.00000 step= 437500000 REMARK THIS IS A SIMULATION BOX CRYST1 52.758 52.758 52.758 60.00 60.00 90.00 P 1 1 MODEL 1 ATOM 1 BB2 C 401 32.600 36.600 16.100 1.00 0.00 ATOM 2 BB3 C 401 32.400 37.800 17.800 1.00 0.00 ATOM 3 CSC1 C 401 33.200 35.600 19.400 1.00 0.00 ATOM 4 CSC2 C 401 35.400 35.700 19.400 1.00 0.00 ATOM 5 CSC3 C 401 34.300 33.300 20.200 1.00 0.00 ATOM 6 BB1 G 402 34.600 40.000 19.100 1.00 0.00 ATOM 7 BB2 G 402 34.700 41.000 15.500 1.00 0.00 ATOM 8 BB3 G 402 35.100 39.600 14.300 1.00 0.00 ATOM 9 GSC1 G 402 35.300 40.700 16.900 1.00 0.00 ATOM 10 GSC2 G 402 36.700 38.900 18.700 1.00 0.00 ATOM 11 GSC3 G 402 34.600 40.200 20.200 1.00 0.00 ATOM 12 GSC4 G 402 34.200 41.700 17.600 1.00 0.00 ATOM 13 BB1 U 403 38.200 40.200 12.800 1.00 0.00 ATOM 14 BB2 U 403 38.900 41.100 16.300 1.00 0.00 ATOM 15 BB3 U 403 38.700 43.100 16.700 1.00 0.00 ATOM 16 USC1 U 403 38.600 41.000 14.900 1.00 0.00 ATOM 17 USC2 U 403 38.800 42.200 13.000 1.00 0.00 ATOM 18 USC3 U 403 38.800 39.400 12.600 1.00 0.00 ATOM 19 BB1 G 404 37.200 43.500 19.600 1.00 0.00 ATOM 20 BB2 G 404 40.500 44.900 19.700 1.00 0.00 ATOM 21 BB3 G 404 41.000 46.300 18.500 1.00 0.00 ATOM 22 GSC1 G 404 39.000 45.000 20.100 1.00 0.00 ATOM 23 GSC2 G 404 36.300 44.300 19.200 1.00 0.00 ATOM 24 GSC3 G 404 37.500 42.400 21.000 1.00 0.00 ATOM 25 GSC4 G 404 39.300 44.600 21.600 1.00 0.00 ATOM 26 BB1 A 405 44.000 45.900 17.000 1.00 0.00 ATOM 27 BB2 A 405 42.800 42.700 17.500 1.00 0.00 ATOM 28 BB3 A 405 44.500 42.800 18.700 1.00 0.00 ATOM 29 ASC1 A 405 42.300 41.200 18.200 1.00 0.00 ATOM 30 ASC2 A 405 40.600 41.000 19.800 1.00 0.00 ATOM 31 ASC3 A 405 40.300 38.600 18.900 1.00 0.00 ATOM 32 ASC4 A 405 42.400 39.900 17.200 1.00 0.00 ATOM 33 BB1 C 406 43.700 42.300 22.000 1.00 0.00 ATOM 34 BB2 C 406 46.800 40.100 21.100 1.00 0.00 ATOM 35 BB3 C 406 45.200 40.300 22.400 1.00 0.00 ATOM 36 CSC1 C 406 44.900 42.900 22.400 1.00 0.00 ATOM 37 CSC2 C 406 42.700 42.800 22.500 1.00 0.00 ATOM 38 CSC3 C 406 43.900 45.200 21.700 1.00 0.00 ATOM 39 BB1 U 407 42.200 38.500 22.800 1.00 0.00 ATOM 40 BB2 U 407 44.200 35.700 21.900 1.00 0.00 ATOM 41 BB3 U 407 43.700 34.300 20.600 1.00 0.00 ATOM 42 USC1 U 407 42.600 35.800 23.000 1.00 0.00 ATOM 43 USC2 U 407 42.200 37.800 21.900 1.00 0.00 ATOM 44 USC3 U 407 42.000 37.800 24.800 1.00 0.00 ATOM 45 BB1 C 408 44.000 35.000 17.000 1.00 0.00 ATOM 46 BB2 C 408 41.100 32.800 17.000 1.00 0.00 ATOM 47 BB3 C 408 42.400 33.700 15.800 1.00 0.00 ATOM 48 CSC1 C 408 42.600 35.900 17.400 1.00 0.00 ATOM 49 CSC2 C 408 44.700 36.300 16.800 1.00 0.00 ATOM 50 CSC3 C 408 43.700 37.600 19.100 1.00 0.00 ATOM 51 BB1 U 409 41.700 36.300 13.500 1.00 0.00 ATOM 52 BB2 U 409 39.100 36.500 16.100 1.00 0.00 ATOM 53 BB3 U 409 37.500 35.400 15.800 1.00 0.00 ATOM 54 USC1 U 409 39.400 36.800 14.700 1.00 0.00 ATOM 55 USC2 U 409 40.200 35.700 12.900 1.00 0.00 ATOM 56 USC3 U 409 42.000 37.700 14.100 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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