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*** ***elNémo ID: 220816185218118967Job options:ID = 220816185218118967 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:
Martini system from 1si3.gro t= 0.00000 step= 0
56
1C BB2 1 3.550 4.210 2.440
1C BB3 2 3.470 4.190 2.250
1C SC1 3 3.310 4.370 2.260
1C SC2 4 3.150 4.330 2.100
1C SC3 5 3.220 4.600 2.140
2G BB1 6 3.500 3.840 2.130
2G BB2 7 3.160 3.890 2.040
2G BB3 8 3.130 3.900 1.850
2G SC1 9 3.120 4.160 1.780
2G SC2 10 2.870 4.320 1.790
2G SC3 11 3.100 4.510 1.810
2G SC4 12 3.240 4.260 1.750
3U BB1 13 2.950 3.640 1.730
3U BB2 14 2.870 3.860 1.440
3U BB3 15 3.020 3.940 1.340
3U SC1 16 2.990 4.210 1.450
3U SC2 17 3.170 4.340 1.450
3U SC3 18 2.920 4.480 1.510
4G BB1 19 3.300 3.710 1.340
4G BB2 20 3.470 3.940 1.540
4G BB3 21 3.570 4.080 1.440
4G SC1 22 3.610 4.290 1.650
4G SC2 23 3.450 4.540 1.630
4G SC3 24 3.470 4.480 1.920
4G SC4 25 3.650 4.270 1.810
5A BB1 26 3.700 4.030 1.130
5A BB2 27 3.990 4.080 1.330
5A BB3 28 4.080 4.250 1.320
5A SC1 29 3.980 4.380 1.560
5A SC2 30 3.830 4.560 1.560
5A SC3 31 3.830 4.540 1.820
5A SC4 32 4.030 4.340 1.710
6C BB1 33 4.310 4.160 1.100
6C BB2 34 4.510 4.390 1.250
6C BB3 35 4.600 4.380 1.430
6C SC1 36 4.390 4.480 1.530
6C SC2 37 4.440 4.580 1.720
6C SC3 38 4.190 4.650 1.600
7U BB1 39 4.660 4.060 1.450
7U BB2 40 4.380 4.040 1.680
7U BB3 41 4.390 4.050 1.860
7U SC1 42 4.330 4.330 1.900
7U SC2 43 4.380 4.370 2.110
7U SC3 44 4.160 4.520 2.010
8C BB1 45 4.380 3.680 1.890
8C BB2 46 4.350 3.810 2.210
8C BB3 47 4.470 3.760 2.360
8C SC1 48 4.470 3.510 2.270
8C SC2 49 4.430 3.520 2.050
8C SC3 50 4.300 3.310 2.200
9U BB1 51 4.760 3.940 2.250
9U BB2 52 5.000 3.670 2.310
9U BB3 53 4.980 3.580 2.490
9U SC1 54 4.720 3.440 2.490
9U SC2 55 4.770 3.260 2.610
9U SC3 56 4.560 3.230 2.410
5.24892 5.24892 3.71155 0.00000 0.00000 0.00000 0.00000 2.62446 2.62446If you find results from this site helpful for your research, please cite one of our papers:
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