REMARK To be used for the dipeptide itself REMARK REMARK TITLE N-Acetyl-2-aminoisobutyric_acid-N'-methylamide REMARK CHARGE-VALUE 0 REMARK MULTIPLICITY-VALUE 1 REMARK REMARK REORIENT 5 18 19 | 19 18 5 | 6 19 20 | 20 19 6 REMARK ATOM 1 CT1 ACE 1 3.164 -0.943 -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 0.730 -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 0.210 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 1.250 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 -1.014 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 -1.073 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 TER ATOM 1 CT1 ACE 1 -3.285 1.357 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 -1.030 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 1.304 HB21 ATOM 16 H6 AIB 2 0.110 -0.692 2.159 HB22 ATOM 17 H6 AIB 2 -0.904 -1.863 1.324 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