REMARK REMARK TITLE Dimethylalanine-dipeptide REMARK CHARGE-VALUE 0 REMARK MULTIPLICITY-VALUE 1 REMARK REMARK Conformation close to that found in an alpha helix REMARK ATOM 1 CT1 ACE 1 3.164 -0.942 -0.371 C1 ATOM 2 H1 ACE 1 3.181 -1.008 -1.453 H11 ATOM 3 H1 ACE 1 3.877 -0.182 -0.067 H12 ATOM 4 H1 ACE 1 3.466 -1.887 0.057 H13 ATOM 5 C2 ACE 1 1.794 -0.579 0.161 C ATOM 6 O3 ACE 1 1.357 -1.045 1.175 O ATOM 7 N4 AIB 2 1.091 0.304 -0.605 N ATOM 8 H4 AIB 2 1.583 0.729 -1.358 H ATOM 9 C5 AIB 2 -0.094 1.027 -0.132 CA ATOM 10 CT6 AIB 2 -0.554 1.933 -1.285 CB1 ATOM 11 H6 AIB 2 0.211 2.671 -1.513 HB11 ATOM 12 H6 AIB 2 -0.759 1.355 -2.180 HB12 ATOM 13 H6 AIB 2 -1.456 2.459 -1.001 HB13 ATOM 14 CT6 AIB 2 0.222 1.874 1.106 CB2 ATOM 15 H6 AIB 2 -0.651 2.433 1.409 HB21 ATOM 16 H6 AIB 2 0.531 1.251 1.933 HB22 ATOM 17 H6 AIB 2 1.023 2.569 0.870 HB23 ATOM 18 C8 AIB 2 -1.269 0.078 0.172 C ATOM 19 O9 AIB 2 -2.127 0.412 0.943 O ATOM 20 N10 NME 3 -1.346 -1.051 -0.562 N ATOM 21 H10 NME 3 -0.518 -1.359 -1.013 H ATOM 22 CT11 NME 3 -2.369 -2.036 -0.282 C2 ATOM 23 H11 NME 3 -2.203 -2.533 0.668 H21 ATOM 24 H11 NME 3 -3.337 -1.557 -0.255 H22 ATOM 25 H11 NME 3 -2.365 -2.775 -1.074 H23 CONECT 1 2 3 4 5 CONECT 2 1 CONECT 3 1 CONECT 4 1 CONECT 5 1 6 7 CONECT 6 5 CONECT 7 5 8 9 CONECT 8 7 CONECT 9 7 10 14 18 CONECT 10 9 11 12 13 CONECT 11 10 CONECT 12 10 CONECT 13 10 CONECT 14 9 15 16 17 CONECT 15 14 CONECT 16 14 CONECT 17 14 CONECT 18 9 19 20 CONECT 19 18 CONECT 20 18 21 22 CONECT 21 20 CONECT 22 20 23 24 25 CONECT 23 22 CONECT 24 22 CONECT 25 22 TER REMARK Conformation close to that found in an extended form REMARK ATOM 1 CT1 ACE 1 -3.285 1.356 0.006 C1 ATOM 2 H1 ACE 1 -2.800 2.297 -0.225 H11 ATOM 3 H1 ACE 1 -4.081 1.175 -0.704 H12 ATOM 4 H1 ACE 1 -3.730 1.426 0.993 H13 ATOM 5 C2 ACE 1 -2.342 0.170 -0.012 C ATOM 6 O3 ACE 1 -2.768 -0.957 -0.006 O ATOM 7 N4 AIB 2 -1.031 0.481 -0.015 N ATOM 8 H4 AIB 2 -0.752 1.437 -0.019 H ATOM 9 C5 AIB 2 0.070 -0.470 0.001 CA ATOM 10 CT6 AIB 2 0.040 -1.352 -1.260 CB1 ATOM 11 H6 AIB 2 -0.895 -1.891 -1.299 HB11 ATOM 12 H6 AIB 2 0.128 -0.741 -2.152 HB12 ATOM 13 H6 AIB 2 0.849 -2.075 -1.261 HB13 ATOM 14 CT6 AIB 2 0.031 -1.324 1.281 CB2 ATOM 15 H6 AIB 2 0.841 -2.045 1.305 HB21 ATOM 16 H6 AIB 2 0.110 -0.692 2.159 HB22 ATOM 17 H6 AIB 2 -0.904 -1.863 1.323 HB23 ATOM 18 C8 AIB 2 1.343 0.401 -0.003 C ATOM 19 O9 AIB 2 1.289 1.605 -0.011 O ATOM 20 N10 NME 3 2.518 -0.251 0.004 N ATOM 21 H10 NME 3 2.534 -1.242 0.009 H ATOM 22 CT11 NME 3 3.777 0.467 0.002 C2 ATOM 23 H11 NME 3 3.867 1.086 -0.881 H21 ATOM 24 H11 NME 3 3.861 1.101 0.875 H22 ATOM 25 H11 NME 3 4.582 -0.255 0.011 H23 END