diff --git a/user-doc/tutorials/advanced-methods/diala.pdb b/user-doc/tutorials/advanced-methods/diala.pdb index 2adf83e019..de0a5b51bd 100644 --- a/user-doc/tutorials/advanced-methods/diala.pdb +++ b/user-doc/tutorials/advanced-methods/diala.pdb @@ -1,24 +1,23 @@ -ATOM 1 1HH3 ACE 1 15.700 13.120 -0.270 1.00 0.00 -ATOM 2 CH3 ACE 1 14.670 12.910 -0.560 1.00 0.00 -ATOM 3 2HH3 ACE 1 14.080 12.680 0.330 1.00 0.00 -ATOM 4 3HH3 ACE 1 14.550 12.130 -1.310 1.00 0.00 -ATOM 5 C ACE 1 14.140 14.180 -1.210 1.00 0.00 -ATOM 6 O ACE 1 12.990 14.170 -1.650 1.00 0.00 -ATOM 7 N ALA 2 14.940 15.200 -1.540 1.00 0.00 -ATOM 8 H ALA 2 15.870 15.140 -1.150 1.00 0.00 -ATOM 9 CA ALA 2 14.600 16.550 -1.940 1.00 0.00 -ATOM 10 HA ALA 2 13.610 16.860 -1.590 1.00 0.00 -ATOM 11 CB ALA 2 15.650 17.430 -1.260 1.00 0.00 -ATOM 12 HB1 ALA 2 16.670 17.190 -1.550 1.00 0.00 -ATOM 13 HB2 ALA 2 15.420 18.460 -1.520 1.00 0.00 -ATOM 14 HB3 ALA 2 15.490 17.340 -0.190 1.00 0.00 -ATOM 15 C ALA 2 14.330 16.660 -3.430 1.00 0.00 -ATOM 16 O ALA 2 14.330 17.750 -4.010 1.00 0.00 -ATOM 17 N NME 3 14.120 15.510 -4.080 1.00 0.00 -ATOM 18 H NME 3 13.940 14.630 -3.620 1.00 0.00 -ATOM 19 CH3 NME 3 13.800 15.620 -5.490 1.00 0.00 -ATOM 20 1HH3 NME 3 13.140 14.830 -5.860 1.00 0.00 -ATOM 21 2HH3 NME 3 13.250 16.540 -5.710 1.00 0.00 -ATOM 22 3HH3 NME 3 14.690 15.590 -6.120 1.00 0.00 -TER -ENDMDL +ATOM 1 1HH3 ACE 1 24.760 21.250 25.780 1.00 0.00 H +ATOM 2 CH3 ACE 1 23.730 21.040 25.490 1.00 0.00 C +ATOM 3 2HH3 ACE 1 23.140 20.810 26.380 1.00 0.00 H +ATOM 4 3HH3 ACE 1 23.610 20.260 24.740 1.00 0.00 H +ATOM 5 C ACE 1 23.200 22.310 24.840 1.00 0.00 C +ATOM 6 O ACE 1 22.050 22.300 24.400 1.00 0.00 O +ATOM 7 N ALA 2 24.000 23.330 24.510 1.00 0.00 N +ATOM 8 H ALA 2 24.930 23.270 24.900 1.00 0.00 H +ATOM 9 CA ALA 2 23.660 24.680 24.110 1.00 0.00 C +ATOM 10 HA ALA 2 22.670 24.990 24.460 1.00 0.00 H +ATOM 11 CB ALA 2 24.710 25.560 24.790 1.00 0.00 C +ATOM 12 HB1 ALA 2 25.730 25.320 24.500 1.00 0.00 H +ATOM 13 HB2 ALA 2 24.480 26.590 24.530 1.00 0.00 H +ATOM 14 HB3 ALA 2 24.550 25.470 25.860 1.00 0.00 H +ATOM 15 C ALA 2 23.390 24.790 22.620 1.00 0.00 C +ATOM 16 O ALA 2 23.390 25.880 22.040 1.00 0.00 O +ATOM 17 N NME 3 23.180 23.640 21.970 1.00 0.00 N +ATOM 18 H NME 3 23.000 22.760 22.430 1.00 0.00 H +ATOM 19 CH3 NME 3 22.860 23.750 20.560 1.00 0.00 C +ATOM 20 1HH3 NME 3 22.200 22.960 20.190 1.00 0.00 H +ATOM 21 2HH3 NME 3 22.310 24.670 20.340 1.00 0.00 H +ATOM 22 3HH3 NME 3 23.750 23.720 19.930 1.00 0.00 H +END diff --git a/user-doc/tutorials/advanced-methods/topol.tpr b/user-doc/tutorials/advanced-methods/topol.tpr index 9bbf71ba8d..c3afed6a1f 100644 Binary files a/user-doc/tutorials/advanced-methods/topol.tpr and b/user-doc/tutorials/advanced-methods/topol.tpr differ