REMARK 1 CREATED WITH OPENMM 7.1.1, 2017-09-12 CRYST1 25.580 25.580 25.580 90.00 90.00 90.00 P 1 1 HETATM 1 H1 ACE A 1 19.745 3.573 20.603 1.00 0.00 H HETATM 2 CH3 ACE A 1 18.882 3.072 21.040 1.00 0.00 C HETATM 3 H2 ACE A 1 19.299 2.583 21.920 1.00 0.00 H HETATM 4 H3 ACE A 1 18.428 2.368 20.342 1.00 0.00 H HETATM 5 C ACE A 1 17.901 4.069 21.635 1.00 0.00 C HETATM 6 O ACE A 1 16.732 3.819 21.870 1.00 0.00 O ATOM 7 N ALA A 2 18.376 5.305 21.721 1.00 0.00 N ATOM 8 H ALA A 2 19.385 5.264 21.729 1.00 0.00 H ATOM 9 CA ALA A 2 17.741 6.537 22.185 1.00 0.00 C ATOM 10 HA ALA A 2 16.674 6.456 21.975 1.00 0.00 H ATOM 11 CB ALA A 2 18.128 6.686 23.697 1.00 0.00 C ATOM 12 HB1 ALA A 2 17.646 7.564 24.127 1.00 0.00 H ATOM 13 HB2 ALA A 2 19.202 6.812 23.836 1.00 0.00 H ATOM 14 HB3 ALA A 2 17.804 5.840 24.302 1.00 0.00 H ATOM 15 C ALA A 2 18.239 7.806 21.423 1.00 0.00 C ATOM 16 O ALA A 2 19.120 7.699 20.619 1.00 0.00 O HETATM 17 N NME A 3 17.667 8.950 21.653 1.00 0.00 N HETATM 18 H NME A 3 16.917 8.869 22.326 1.00 0.00 H HETATM 19 C NME A 3 17.764 10.096 20.832 1.00 0.00 C HETATM 20 H1 NME A 3 16.789 10.514 20.583 1.00 0.00 H HETATM 21 H2 NME A 3 18.366 10.885 21.283 1.00 0.00 H HETATM 22 H3 NME A 3 18.270 9.740 19.934 1.00 0.00 H TER 23 NME A 3 CONECT 1 2 CONECT 2 5 1 3 4 CONECT 3 2 CONECT 4 2 CONECT 5 2 6 7 CONECT 6 5 CONECT 7 5 CONECT 15 17 CONECT 17 15 19 18 CONECT 18 17 CONECT 19 20 21 22 17 CONECT 20 19 CONECT 21 19 CONECT 22 19 END