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*** ***elNémo ID: 220814121620133453Job options:ID = 220814121620133453 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 TITLE 5'-R(*CP*GP*UP*GP*AP*CP*UP*CP*U)-3' REMARK THIS IS A SIMULATION BOX CRYST1 277.500 144.800 179.100 90.00 90.00 90.00 P 1 1 MODEL 1 ATOM 1 BB2 C 401 151.200 299.800 369.400 1.00 0.00 ATOM 2 BB3 C 401 146.900 276.200 369.800 1.00 0.00 ATOM 3 CSC1 C 401 145.000 303.800 352.600 1.00 0.00 ATOM 4 CSC2 C 401 127.400 297.300 339.100 1.00 0.00 ATOM 5 CSC3 C 401 147.000 315.800 328.000 1.00 0.00 ATOM 6 BB1 G 402 178.000 260.600 366.100 1.00 0.00 ATOM 7 BB2 G 402 154.000 260.200 331.700 1.00 0.00 ATOM 8 BB3 G 402 156.500 241.400 321.200 1.00 0.00 ATOM 9 GSC1 G 402 155.300 273.800 315.300 1.00 0.00 ATOM 10 GSC2 G 402 149.400 276.100 285.900 1.00 0.00 ATOM 11 GSC3 G 402 164.300 299.700 294.900 1.00 0.00 ATOM 12 GSC4 G 402 164.100 285.800 321.800 1.00 0.00 ATOM 13 BB1 U 403 183.500 222.300 320.500 1.00 0.00 ATOM 14 BB2 U 403 176.600 245.000 290.900 1.00 0.00 ATOM 15 BB3 U 403 182.300 238.100 268.400 1.00 0.00 ATOM 16 USC1 U 403 183.900 261.200 291.400 1.00 0.00 ATOM 17 USC2 U 403 186.700 278.800 276.900 1.00 0.00 ATOM 18 USC3 U 403 196.700 281.700 304.000 1.00 0.00 ATOM 19 BB1 G 404 208.100 214.800 270.200 1.00 0.00 ATOM 20 BB2 G 404 209.800 249.700 247.800 1.00 0.00 ATOM 21 BB3 G 404 222.900 247.300 231.200 1.00 0.00 ATOM 22 GSC1 G 404 214.900 269.600 254.500 1.00 0.00 ATOM 23 GSC2 G 404 219.900 297.500 244.500 1.00 0.00 ATOM 24 GSC3 G 404 223.300 296.800 273.700 1.00 0.00 ATOM 25 GSC4 G 404 217.800 267.300 270.500 1.00 0.00 ATOM 26 BB1 A 405 252.600 235.300 232.400 1.00 0.00 ATOM 27 BB2 A 405 253.900 277.600 227.600 1.00 0.00 ATOM 28 BB3 A 405 272.300 279.800 216.200 1.00 0.00 ATOM 29 ASC1 A 405 257.800 292.000 243.100 1.00 0.00 ATOM 30 ASC2 A 405 269.200 312.000 249.100 1.00 0.00 ATOM 31 ASC3 A 405 260.100 305.800 274.700 1.00 0.00 ATOM 32 ASC4 A 405 251.500 284.000 255.900 1.00 0.00 ATOM 33 BB1 C 406 298.100 261.400 216.900 1.00 0.00 ATOM 34 BB2 C 406 306.000 296.500 225.000 1.00 0.00 ATOM 35 BB3 C 406 326.700 304.900 219.600 1.00 0.00 ATOM 36 CSC1 C 406 305.700 299.900 242.700 1.00 0.00 ATOM 37 CSC2 C 406 304.500 319.600 254.700 1.00 0.00 ATOM 38 CSC3 C 406 297.600 294.800 268.500 1.00 0.00 ATOM 39 BB1 U 407 348.800 279.300 217.900 1.00 0.00 ATOM 40 BB2 U 407 354.700 308.900 244.800 1.00 0.00 ATOM 41 BB3 U 407 377.200 310.900 249.500 1.00 0.00 ATOM 42 USC1 U 407 347.500 309.500 261.300 1.00 0.00 ATOM 43 USC2 U 407 342.100 328.600 272.800 1.00 0.00 ATOM 44 USC3 U 407 328.300 304.100 280.100 1.00 0.00 ATOM 45 BB1 C 408 396.900 284.100 250.400 1.00 0.00 ATOM 46 BB2 C 408 371.900 257.300 233.900 1.00 0.00 ATOM 47 BB3 C 408 370.300 236.600 246.900 1.00 0.00 ATOM 48 CSC1 C 408 372.900 251.100 216.700 1.00 0.00 ATOM 49 CSC2 C 408 362.900 233.200 206.200 1.00 0.00 ATOM 50 CSC3 C 408 381.500 249.500 190.700 1.00 0.00 ATOM 51 BB1 U 409 396.900 227.600 265.800 1.00 0.00 ATOM 52 BB2 U 409 385.600 207.100 235.600 1.00 0.00 ATOM 53 BB3 U 409 390.400 183.800 234.900 1.00 0.00 ATOM 54 USC1 U 409 391.900 212.200 219.700 1.00 0.00 ATOM 55 USC2 U 409 386.300 207.100 198.100 1.00 0.00 ATOM 56 USC3 U 409 404.900 229.000 202.300 1.00 0.00 TER CONECT 1 2 CONECT 2 3 6 CONECT 3 4 5 CONECT 4 5 CONECT 6 7 CONECT 7 8 CONECT 8 9 13 CONECT 9 10 11 12 CONECT 10 11 12 CONECT 11 12 CONECT 13 14 CONECT 14 15 CONECT 15 16 19 CONECT 16 17 18 CONECT 17 18 CONECT 19 20 CONECT 20 21 CONECT 21 22 26 CONECT 22 23 24 25 CONECT 23 24 25 CONECT 24 25 CONECT 26 27 CONECT 27 28 CONECT 28 29 33 CONECT 29 30 31 32 CONECT 30 31 32 CONECT 31 32 CONECT 33 34 CONECT 34 35 CONECT 35 36 39 CONECT 36 37 38 CONECT 37 38 CONECT 39 40 CONECT 40 41 CONECT 41 42 45 CONECT 42 43 44 CONECT 43 44 CONECT 45 46 CONECT 46 47 CONECT 47 48 51 CONECT 48 49 50 CONECT 49 50 CONECT 51 52 CONECT 52 53 CONECT 53 54 CONECT 54 55 56 CONECT 55 56 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 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