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*** ***elNémo ID: 220814122145134230Job options:ID = 220814122145134230 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= 373000.00000 step= 186500000 REMARK THIS IS A SIMULATION BOX CRYST1 52.804 52.804 52.804 90.00 90.00 90.00 P 1 1 MODEL 1 ATOM 1 BB2 C 401 36.200 15.500 19.200 1.00 0.00 ATOM 2 BB3 C 401 34.200 14.200 18.900 1.00 0.00 ATOM 3 CSC1 C 401 36.900 14.700 20.700 1.00 0.00 ATOM 4 CSC2 C 401 36.600 12.600 21.600 1.00 0.00 ATOM 5 CSC3 C 401 38.000 14.600 23.200 1.00 0.00 ATOM 6 BB1 G 402 31.500 16.300 19.300 1.00 0.00 ATOM 7 BB2 G 402 32.300 13.900 22.800 1.00 0.00 ATOM 8 BB3 G 402 30.200 13.600 23.700 1.00 0.00 ATOM 9 GSC1 G 402 33.600 14.200 24.500 1.00 0.00 ATOM 10 GSC2 G 402 34.900 13.100 26.900 1.00 0.00 ATOM 11 GSC3 G 402 36.100 15.600 26.200 1.00 0.00 ATOM 12 GSC4 G 402 34.200 15.600 23.900 1.00 0.00 ATOM 13 BB1 U 403 27.600 15.800 23.400 1.00 0.00 ATOM 14 BB2 U 403 29.500 15.800 26.700 1.00 0.00 ATOM 15 BB3 U 403 28.100 16.700 28.400 1.00 0.00 ATOM 16 USC1 U 403 30.900 17.000 26.800 1.00 0.00 ATOM 17 USC2 U 403 32.500 17.400 28.500 1.00 0.00 ATOM 18 USC3 U 403 33.100 18.200 25.800 1.00 0.00 ATOM 19 BB1 G 404 25.100 17.800 26.700 1.00 0.00 ATOM 20 BB2 G 404 26.800 19.500 29.700 1.00 0.00 ATOM 21 BB3 G 404 25.300 20.800 31.000 1.00 0.00 ATOM 22 GSC1 G 404 28.600 20.600 29.700 1.00 0.00 ATOM 23 GSC2 G 404 31.100 20.200 31.300 1.00 0.00 ATOM 24 GSC3 G 404 31.900 20.800 28.500 1.00 0.00 ATOM 25 GSC4 G 404 28.900 20.900 28.100 1.00 0.00 ATOM 26 BB1 A 405 23.000 22.800 30.700 1.00 0.00 ATOM 27 BB2 A 405 26.100 24.200 33.100 1.00 0.00 ATOM 28 BB3 A 405 25.200 25.900 34.400 1.00 0.00 ATOM 29 ASC1 A 405 28.000 24.800 32.400 1.00 0.00 ATOM 30 ASC2 A 405 30.300 24.100 32.900 1.00 0.00 ATOM 31 ASC3 A 405 30.600 24.500 30.200 1.00 0.00 ATOM 32 ASC4 A 405 27.800 25.300 30.900 1.00 0.00 ATOM 33 BB1 C 406 22.200 27.400 33.400 1.00 0.00 ATOM 34 BB2 C 406 25.000 28.300 31.000 1.00 0.00 ATOM 35 BB3 C 406 26.000 30.500 30.600 1.00 0.00 ATOM 36 CSC1 C 406 24.900 27.600 29.400 1.00 0.00 ATOM 37 CSC2 C 406 26.100 27.800 27.400 1.00 0.00 ATOM 38 CSC3 C 406 23.600 26.200 27.300 1.00 0.00 ATOM 39 BB1 U 407 23.900 33.200 30.800 1.00 0.00 ATOM 40 BB2 U 407 22.700 30.800 28.200 1.00 0.00 ATOM 41 BB3 U 407 21.800 31.700 26.200 1.00 0.00 ATOM 42 USC1 U 407 21.400 29.800 28.800 1.00 0.00 ATOM 43 USC2 U 407 19.700 28.700 27.700 1.00 0.00 ATOM 44 USC3 U 407 19.700 28.600 30.600 1.00 0.00 ATOM 45 BB1 C 408 20.500 34.200 25.100 1.00 0.00 ATOM 46 BB2 C 408 18.200 32.100 27.400 1.00 0.00 ATOM 47 BB3 C 408 15.800 32.600 27.300 1.00 0.00 ATOM 48 CSC1 C 408 18.400 32.100 29.200 1.00 0.00 ATOM 49 CSC2 C 408 17.300 31.100 30.900 1.00 0.00 ATOM 50 CSC3 C 408 20.000 32.300 31.300 1.00 0.00 ATOM 51 BB1 U 409 15.200 35.800 25.600 1.00 0.00 ATOM 52 BB2 U 409 17.400 37.100 29.000 1.00 0.00 ATOM 53 BB3 U 409 16.800 39.500 28.300 1.00 0.00 ATOM 54 USC1 U 409 19.300 37.300 28.800 1.00 0.00 ATOM 55 USC2 U 409 20.800 39.000 29.200 1.00 0.00 ATOM 56 USC3 U 409 21.800 36.500 28.500 1.00 0.00 TER ENDMDL A second structure was input as follows:TITLE Title of the system in water t= 373000.00000 step= 186500000 REMARK THIS IS A SIMULATION BOX CRYST1 52.900 52.900 52.900 60.00 60.00 90.00 P 1 1 MODEL 1 ATOM 1 BB2 C 401 47.200 35.400 13.400 1.00 0.00 ATOM 2 BB3 C 401 47.800 35.700 15.300 1.00 0.00 ATOM 3 CSC1 C 401 46.400 33.400 16.300 1.00 0.00 ATOM 4 CSC2 C 401 46.000 33.800 18.500 1.00 0.00 ATOM 5 CSC3 C 401 45.100 31.300 17.300 1.00 0.00 ATOM 6 BB1 G 402 45.600 37.800 17.500 1.00 0.00 ATOM 7 BB2 G 402 44.000 39.200 14.500 1.00 0.00 ATOM 8 BB3 G 402 42.800 37.900 13.500 1.00 0.00 ATOM 9 GSC1 G 402 44.500 38.700 15.500 1.00 0.00 ATOM 10 GSC2 G 402 44.800 37.100 17.900 1.00 0.00 ATOM 11 GSC3 G 402 47.100 38.900 17.400 1.00 0.00 ATOM 12 GSC4 G 402 45.200 40.200 15.600 1.00 0.00 ATOM 13 BB1 U 403 42.700 34.600 14.900 1.00 0.00 ATOM 14 BB2 U 403 40.900 37.200 17.100 1.00 0.00 ATOM 15 BB3 U 403 39.600 38.800 16.200 1.00 0.00 ATOM 16 USC1 U 403 41.300 36.600 16.800 1.00 0.00 ATOM 17 USC2 U 403 39.900 35.000 15.900 1.00 0.00 ATOM 18 USC3 U 403 42.800 34.600 15.600 1.00 0.00 ATOM 19 BB1 G 404 40.400 42.100 15.100 1.00 0.00 ATOM 20 BB2 G 404 36.900 41.700 14.600 1.00 0.00 ATOM 21 BB3 G 404 36.300 40.100 13.300 1.00 0.00 ATOM 22 GSC1 G 404 37.800 42.500 13.700 1.00 0.00 ATOM 23 GSC2 G 404 40.600 41.600 13.900 1.00 0.00 ATOM 24 GSC3 G 404 39.800 43.300 16.200 1.00 0.00 ATOM 25 GSC4 G 404 37.700 44.000 14.300 1.00 0.00 ATOM 26 BB1 A 405 33.000 39.800 11.800 1.00 0.00 ATOM 27 BB2 A 405 32.700 40.300 15.500 1.00 0.00 ATOM 28 BB3 A 405 32.000 41.800 14.600 1.00 0.00 ATOM 29 ASC1 A 405 33.000 40.900 17.200 1.00 0.00 ATOM 30 ASC2 A 405 31.600 41.100 19.200 1.00 0.00 ATOM 31 ASC3 A 405 33.900 41.900 20.300 1.00 0.00 ATOM 32 ASC4 A 405 34.600 41.000 17.400 1.00 0.00 ATOM 33 BB1 C 406 33.600 45.100 14.300 1.00 0.00 ATOM 34 BB2 C 406 32.300 44.700 17.600 1.00 0.00 ATOM 35 BB3 C 406 32.800 46.200 16.600 1.00 0.00 ATOM 36 CSC1 C 406 34.500 44.800 14.700 1.00 0.00 ATOM 37 CSC2 C 406 34.000 46.400 13.300 1.00 0.00 ATOM 38 CSC3 C 406 34.600 43.800 12.300 1.00 0.00 ATOM 39 BB1 U 407 36.100 47.600 17.100 1.00 0.00 ATOM 40 BB2 U 407 36.600 44.000 17.800 1.00 0.00 ATOM 41 BB3 U 407 37.300 43.700 19.800 1.00 0.00 ATOM 42 USC1 U 407 36.600 45.700 17.700 1.00 0.00 ATOM 43 USC2 U 407 38.600 46.400 17.100 1.00 0.00 ATOM 44 USC3 U 407 36.300 48.000 16.300 1.00 0.00 ATOM 45 BB1 C 408 39.800 41.300 20.200 1.00 0.00 ATOM 46 BB2 C 408 36.900 39.500 19.700 1.00 0.00 ATOM 47 BB3 C 408 38.400 39.700 21.100 1.00 0.00 ATOM 48 CSC1 C 408 40.200 40.900 19.200 1.00 0.00 ATOM 49 CSC2 C 408 41.700 41.400 20.800 1.00 0.00 ATOM 50 CSC3 C 408 42.700 40.600 18.300 1.00 0.00 ATOM 51 BB1 U 409 41.200 37.200 21.300 1.00 0.00 ATOM 52 BB2 U 409 41.800 39.300 24.000 1.00 0.00 ATOM 53 BB3 U 409 40.500 39.400 25.600 1.00 0.00 ATOM 54 USC1 U 409 41.900 38.600 23.200 1.00 0.00 ATOM 55 USC2 U 409 40.900 36.600 23.100 1.00 0.00 ATOM 56 USC3 U 409 42.100 37.600 20.600 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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