REMARK REMARK TITLE N-Acetyl-L-alanine-N'-methylamide # Title: no space character in the title ! REMARK CHARGE-VALUE 0 REMARK MULTIPLICITY-VALUE 1 REMARK REMARK REORIENT 1 5 6 | 6 5 1 | 1 5 7 | 7 5 1 REMARK REMARK IDENTICAL ATOM ORDER IN THE DIFFERENT CONFORMATIONS !!! REMARK REMARK The conformation order does bot matter in a .p2n file REMARK Always group the atoms belonging to a residue in the atom order REMARK Two columns of atom names: (1) used in automatic RESP input generation REMARK (2) used in force field library building REMARK About col.(1): Chemically equivalent atoms should have the same name, REMARK Methyl & methylene carbons always bear a T, REMARK A hydrogen bears the same number as the heavy atom it is bound to. REMARK About col.(2): Two different atoms cannot have the same atom name if they belong to the same residue REMARK (This column directly comes from the Ante_R.E.D. input) REMARK (1) (2) REMARK ATOM 1 CT1 ACE 1 -3.345 -1.130 0.037 C1 ATOM 2 H1 ACE 1 -2.928 -2.073 0.369 H11 ATOM 3 H1 ACE 1 -4.001 -0.746 0.811 H12 ATOM 4 H1 ACE 1 -3.941 -1.290 -0.852 H13 ATOM 5 C2 ACE 1 -2.295 -0.084 -0.266 C ATOM 6 O3 ACE 1 -2.565 0.927 -0.862 O ATOM 7 N4 ALA 2 -1.054 -0.348 0.188 N ATOM 8 H4 ALA 2 -0.844 -1.201 0.656 H ATOM 9 C5 ALA 2 0.051 0.554 -0.022 CA ATOM 10 H5 ALA 2 -0.035 0.968 -1.019 HA ATOM 11 C6 ALA 2 1.336 -0.262 0.088 C ATOM 12 O7 ALA 2 1.372 -1.300 0.698 O ATOM 13 CT10 ALA 2 0.062 1.704 0.994 CB ATOM 14 H10 ALA 2 -0.867 2.253 0.919 HB1 ATOM 15 H10 ALA 2 0.161 1.315 2.002 HB2 ATOM 16 H10 ALA 2 0.883 2.389 0.807 HB3 ATOM 17 N8 NME 3 2.420 0.276 -0.498 N ATOM 18 H8 NME 3 2.308 1.079 -1.073 H ATOM 19 CT9 NME 3 3.710 -0.381 -0.462 C2 ATOM 20 H9 NME 3 3.952 -0.666 0.552 H21 ATOM 21 H9 NME 3 3.722 -1.271 -1.081 H22 ATOM 22 H9 NME 3 4.460 0.310 -0.823 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 11 13 CONECT 10 9 CONECT 11 9 12 17 CONECT 12 11 CONECT 13 9 14 15 16 CONECT 14 13 CONECT 15 13 CONECT 16 13 CONECT 17 11 18 19 CONECT 18 17 CONECT 19 17 20 21 22 CONECT 20 19 CONECT 21 19 CONECT 22 19 TER ATOM 1 CT1 ACE 1 -3.146 -0.756 -0.624 C1 ATOM 2 H1 ACE 1 -3.212 -0.502 -1.675 H11 ATOM 3 H1 ACE 1 -3.292 -1.820 -0.498 H12 ATOM 4 H1 ACE 1 -3.942 -0.243 -0.094 H13 ATOM 5 C2 ACE 1 -1.825 -0.370 0.004 C ATOM 6 O3 ACE 1 -1.455 -0.882 1.033 O ATOM 7 N4 ALA 2 -1.125 0.582 -0.644 N ATOM 8 H4 ALA 2 -1.485 0.895 -1.515 H ATOM 9 C5 ALA 2 0.113 1.225 -0.203 CA ATOM 10 H5 ALA 2 0.277 2.030 -0.903 HA ATOM 11 C6 ALA 2 1.367 0.353 -0.359 C ATOM 12 O7 ALA 2 2.314 0.783 -0.964 O ATOM 13 CT10 ALA 2 0.018 1.827 1.203 CB ATOM 14 H10 ALA 2 -0.804 2.533 1.243 HB1 ATOM 15 H10 ALA 2 -0.141 1.070 1.957 HB2 ATOM 16 H10 ALA 2 0.937 2.358 1.425 HB3 ATOM 17 N8 NME 3 1.356 -0.851 0.232 N ATOM 18 H8 NME 3 0.546 -1.132 0.740 H ATOM 19 CT9 NME 3 2.509 -1.721 0.173 C2 ATOM 20 H9 NME 3 2.776 -1.942 -0.853 H21 ATOM 21 H9 NME 3 3.368 -1.269 0.655 H22 ATOM 22 H9 NME 3 2.267 -2.645 0.680 H23 TER ATOM 1 CT1 ACE 1 -3.074 -0.662 0.774 C1 ATOM 2 H1 ACE 1 -3.319 0.164 1.429 H11 ATOM 3 H1 ACE 1 -3.913 -0.867 0.122 H12 ATOM 4 H1 ACE 1 -2.898 -1.548 1.374 H13 ATOM 5 C2 ACE 1 -1.853 -0.410 -0.081 C ATOM 6 O3 ACE 1 -1.573 -1.137 -1.003 O ATOM 7 N4 ALA 2 -1.100 0.657 0.255 N ATOM 8 H4 ALA 2 -1.325 1.170 1.077 H ATOM 9 C5 ALA 2 0.108 1.036 -0.467 CA ATOM 10 H5 ALA 2 -0.048 0.757 -1.499 HA ATOM 11 C6 ALA 2 1.310 0.253 0.081 C ATOM 12 O7 ALA 2 2.087 0.745 0.856 O ATOM 13 CT10 ALA 2 0.331 2.538 -0.362 CB ATOM 14 H10 ALA 2 -0.526 3.068 -0.762 HB1 ATOM 15 H10 ALA 2 0.490 2.835 0.667 HB2 ATOM 16 H10 ALA 2 1.211 2.827 -0.922 HB3 ATOM 17 N8 NME 3 1.409 -1.010 -0.371 N ATOM 18 H8 NME 3 0.636 -1.382 -0.879 H ATOM 19 CT9 NME 3 2.410 -1.916 0.148 C2 ATOM 20 H9 NME 3 3.383 -1.448 0.114 H21 ATOM 21 H9 NME 3 2.206 -2.204 1.174 H22 ATOM 22 H9 NME 3 2.425 -2.805 -0.469 H23 END