REMARK REMARK TITLE Dimethylalanine-dipeptide REMARK CHARGE-VALUE 0 REMARK MULTIPLICITY-VALUE 1 REMARK 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 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 END