REMARK REMARK TITLE Dimethylalanine-dipeptide REMARK CHARGE-VALUE 0 REMARK MULTIPLICITY-VALUE 1 REMARK REMARK REORIENT 5 18 19 | 19 18 5 | 6 19 20 | 20 19 6 REMARK REMARK INTRA-MCC 0.0 | 1 2 3 4 5 6 | R REMARK INTRA-MCC 0.0 | 20 21 22 23 24 25 | R REMARK INTRA-MCC -.4157 | 7 | K REMARK INTRA-MCC .2719 | 8 | K REMARK INTRA-MCC .5973 | 18 | K REMARK INTRA-MCC -.5679 | 19 | K REMARK REMARK The methyl hydrogens of ACE and NME are not equivalenced to limit REMARK the number of charge constraints. Since the ACE and NME residues REMARK are removed from dimethylalanine dipeptide in the charge derivation REMARK of the AIB fragment, the charge values of the ACE and NME methyl REMARK groups do not need to be recomputed in the second RESP stage. REMARK REMARK Conformation close to that found in an alpha helix REMARK ATOM 1 C1 ACE 1 3.164 -0.942 -0.371 C1 !!! ATOM 2 H111 ACE 1 3.181 -1.008 -1.453 H11 !!! ATOM 3 H112 ACE 1 3.877 -0.182 -0.067 H12 !!! ATOM 4 H113 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 C22 NME 3 -2.369 -2.036 -0.282 C2 !!! ATOM 23 H221 NME 3 -2.203 -2.533 0.668 H21 !!! ATOM 24 H222 NME 3 -3.337 -1.557 -0.255 H22 !!! ATOM 25 H223 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 END