REMARK To be used with Mol_red2.p2n to generate the N-terminal fragment of N-Acetyl-2-aminoisobutyric_acid-N'-methylamide REMARK REMARK TITLE N-Acetyl-2-aminoisobutyric_acid-N'-methylamide # No space character in the title REMARK CHARGE-VALUE 0 # Default value is correct REMARK MULTIPLICITY-VALUE 1 # Default value is correct REMARK REMARK REORIENT 5 18 19 | 19 18 5 | 6 19 20 | 20 19 6 REMARK REMARK Atoms to be removed from the final Tripos .mol2 file: REMARK INTRA-MCC 0.0 | 20 21 22 23 24 25 | Remove REMARK REMARK Atoms to be kept in the final Tripos .mol2 file (to keep some compatibility with REMARK other force field libraries already available in the AMBER force field topology database): REMARK INTRA-MCC -.6163 | 18 | Keep REMARK INTRA-MCC .5722 | 19 | Keep REMARK ATOM 1 C1 ACE 1 3.164 -0.943 -0.371 C1 # No "CT" atom name for the carbon atom and ATOM 2 H111 ACE 1 3.181 -1.008 -1.453 H11 # hydrogens not made chemically equivalent as ATOM 3 H112 ACE 1 3.877 -0.182 -0.067 H12 # those 4 atoms are involved in an inter-mcc ATOM 4 H113 ACE 1 3.466 -1.887 0.057 H13 # => to decrease the RRMS value of the fit. 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 NAIB 2 1.091 0.304 -0.605 N # NAIB residue name because one wants ATOM 8 H4 NAIB 2 1.583 0.730 -1.358 H # to generate the N-terminal fragment... ATOM 9 C5 NAIB 2 -0.094 1.027 -0.132 CA ATOM 10 CT6 NAIB 2 -0.554 1.933 -1.285 CB1 ATOM 11 H6 NAIB 2 0.210 2.671 -1.513 HB11 ATOM 12 H6 NAIB 2 -0.759 1.355 -2.180 HB12 ATOM 13 H6 NAIB 2 -1.456 2.459 -1.001 HB13 ATOM 14 CT6 NAIB 2 0.222 1.874 1.106 CB2 ATOM 15 H6 NAIB 2 -0.651 2.433 1.409 HB21 ATOM 16 H6 NAIB 2 0.531 1.250 1.933 HB22 ATOM 17 H6 NAIB 2 1.023 2.569 0.870 HB23 ATOM 18 C8 NAIB 2 -1.269 0.078 0.172 C ATOM 19 O9 NAIB 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 C11 NME 3 -2.369 -2.036 -0.282 C2 # No "CT" atom name for the carbon atom and ATOM 23 H121 NME 3 -2.203 -2.533 0.668 H21 # hydrogens not made chemically equivalent as ATOM 24 H122 NME 3 -3.337 -1.557 -0.255 H22 # those 4 atoms are involved in an intra-mcc ATOM 25 H123 NME 3 -2.365 -2.775 -1.073 H23 # => to decrease the RRMS value of the fit. 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 C1 ACE 1 -3.285 1.357 0.006 C1 ATOM 2 H111 ACE 1 -2.800 2.297 -0.225 H11 ATOM 3 H112 ACE 1 -4.081 1.175 -0.704 H12 ATOM 4 H113 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 NAIB 2 -1.030 0.481 -0.015 N ATOM 8 H4 NAIB 2 -0.752 1.437 -0.019 H ATOM 9 C5 NAIB 2 0.070 -0.470 0.001 CA ATOM 10 CT6 NAIB 2 0.040 -1.352 -1.260 CB1 ATOM 11 H6 NAIB 2 -0.895 -1.891 -1.299 HB11 ATOM 12 H6 NAIB 2 0.128 -0.741 -2.152 HB12 ATOM 13 H6 NAIB 2 0.849 -2.075 -1.261 HB13 ATOM 14 CT6 NAIB 2 0.031 -1.324 1.281 CB2 ATOM 15 H6 NAIB 2 0.841 -2.045 1.304 HB21 ATOM 16 H6 NAIB 2 0.110 -0.692 2.159 HB22 ATOM 17 H6 NAIB 2 -0.904 -1.863 1.324 HB23 ATOM 18 C8 NAIB 2 1.343 0.401 -0.003 C ATOM 19 O9 NAIB 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 C11 NME 3 3.777 0.467 0.002 C2 ATOM 23 H121 NME 3 3.867 1.086 -0.881 H21 ATOM 24 H122 NME 3 3.861 1.101 0.875 H22 ATOM 25 H123 NME 3 4.582 -0.255 0.011 H23 END