REMARK FILENAME="/usr/people/nonella/xplor/benchmark1/ALANIN.PDB" REMARK PARAM11.PRO ( from PARAM6A ) REMARK =========== REMARK PROTEIN PARAMETERS: REMARK PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974) REMARK TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976) REMARK LENNARD-JONES NONBONDED PARAMETERS WITH SPECIAL TREATMENT OF 1:4 REMARK CARBON-CARBON INTERACTIONS: JORGENSON ET. AL. REMARK JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1 REMARK DATE:16-Feb-89 11:21:32 created by user: nonella ATOM 1 CA ACE 1 -2.184 0.591 0.910 0.0 10.0 MAIN ATOM 2 C ACE 1 -0.665 0.627 0.966 100.0 0.0 MAIN ATOM 3 O ACE 1 -0.069 1.213 1.868 100.0 0.0 MAIN ATOM 4 N ALA 2 0.000 0.000 0.000 100.0 0.0 MAIN ATOM 5 H ALA 2 -0.490 -0.462 -0.712 100.0 0.0 MAIN ATOM 6 CA ALA 2 1.450 0.000 0.000 0.0 10.0 MAIN ATOM 7 CB ALA 2 1.969 -0.670 -1.262 100.0 0.0 MAIN ATOM 8 C ALA 2 2.010 1.413 0.000 100.0 0.0 MAIN ATOM 9 O ALA 2 2.911 1.748 0.767 100.0 0.0 MAIN ATOM 10 N ALA 3 1.488 2.280 -0.863 100.0 0.0 MAIN ATOM 11 H ALA 3 0.770 1.998 -1.467 100.0 0.0 MAIN ATOM 12 CA ALA 3 1.981 3.643 -0.909 0.0 10.0 MAIN ATOM 13 CB ALA 3 1.147 4.464 -1.880 100.0 0.0 MAIN ATOM 14 C ALA 3 1.865 4.326 0.444 100.0 0.0 MAIN ATOM 15 O ALA 3 2.801 4.963 0.924 100.0 0.0 MAIN ATOM 16 N ALA 4 0.710 4.211 1.093 100.0 0.0 MAIN ATOM 17 H ALA 4 -0.026 3.700 0.697 100.0 0.0 MAIN ATOM 18 CA ALA 4 0.541 4.841 2.388 0.0 10.0 MAIN ATOM 19 CB ALA 4 -0.809 4.462 2.976 100.0 0.0 MAIN ATOM 20 C ALA 4 1.591 4.371 3.381 100.0 0.0 MAIN ATOM 21 O ALA 4 2.212 5.167 4.085 100.0 0.0 MAIN ATOM 22 N ALA 5 1.818 3.063 3.463 100.0 0.0 MAIN ATOM 23 H ALA 5 1.315 2.443 2.895 100.0 0.0 MAIN ATOM 24 CA ALA 5 2.809 2.556 4.392 0.0 10.0 MAIN ATOM 25 CB ALA 5 2.970 1.055 4.209 100.0 0.0 MAIN ATOM 26 C ALA 5 4.176 3.170 4.142 100.0 0.0 MAIN ATOM 27 O ALA 5 4.859 3.615 5.064 100.0 0.0 MAIN ATOM 28 N ALA 6 4.611 3.212 2.886 100.0 0.0 MAIN ATOM 29 H ALA 6 4.055 2.853 2.163 100.0 0.0 MAIN ATOM 30 CA ALA 6 5.908 3.786 2.586 0.0 10.0 MAIN ATOM 31 CB ALA 6 6.121 3.830 1.082 100.0 0.0 MAIN ATOM 32 C ALA 6 6.012 5.221 3.079 100.0 0.0 MAIN ATOM 33 O ALA 6 6.992 5.614 3.710 100.0 0.0 MAIN ATOM 34 N ALA 7 5.002 6.040 2.802 100.0 0.0 MAIN ATOM 35 H ALA 7 4.228 5.711 2.297 100.0 0.0 MAIN ATOM 36 CA ALA 7 5.044 7.419 3.245 0.0 10.0 MAIN ATOM 37 CB ALA 7 3.730 8.110 2.918 100.0 0.0 MAIN ATOM 38 C ALA 7 5.219 7.518 4.752 100.0 0.0 MAIN ATOM 39 O ALA 7 6.045 8.278 5.255 100.0 0.0 MAIN ATOM 40 N ALA 8 4.445 6.748 5.512 100.0 0.0 MAIN ATOM 41 H ALA 8 3.792 6.148 5.096 100.0 0.0 MAIN ATOM 42 CA ALA 8 4.566 6.799 6.956 0.0 10.0 MAIN ATOM 43 CB ALA 8 3.670 5.747 7.589 100.0 0.0 MAIN ATOM 44 C ALA 8 5.984 6.488 7.409 100.0 0.0 MAIN ATOM 45 O ALA 8 6.560 7.186 8.241 100.0 0.0 MAIN ATOM 46 N ALA 9 6.582 5.429 6.871 100.0 0.0 MAIN ATOM 47 H ALA 9 6.109 4.882 6.209 100.0 0.0 MAIN ATOM 48 CA ALA 9 7.934 5.082 7.264 0.0 10.0 MAIN ATOM 49 CB ALA 9 8.436 3.918 6.425 100.0 0.0 MAIN ATOM 50 C ALA 9 8.898 6.233 7.027 100.0 0.0 MAIN ATOM 51 O ALA 9 9.705 6.584 7.887 100.0 0.0 MAIN ATOM 52 N ALA 10 8.839 6.851 5.851 100.0 0.0 MAIN ATOM 53 H ALA 10 8.190 6.560 5.176 100.0 0.0 MAIN ATOM 54 CA ALA 10 9.733 7.956 5.567 0.0 10.0 MAIN ATOM 55 CB ALA 10 9.388 8.570 4.219 100.0 0.0 MAIN ATOM 56 C ALA 10 9.595 9.067 6.595 100.0 0.0 MAIN ATOM 57 O ALA 10 10.580 9.587 7.117 100.0 0.0 MAIN ATOM 58 N ALA 11 8.364 9.460 6.912 100.0 0.0 MAIN ATOM 59 H ALA 11 7.590 9.036 6.488 100.0 0.0 MAIN ATOM 60 CA ALA 11 8.169 10.516 7.887 0.0 10.0 MAIN ATOM 61 CB ALA 11 6.686 10.695 8.168 100.0 0.0 MAIN ATOM 62 C ALA 11 8.823 10.177 9.217 100.0 0.0 MAIN ATOM 63 O ALA 11 9.523 10.992 9.815 100.0 0.0 MAIN ATOM 64 N CBX 12 8.610 8.962 9.714 100.0 0.0 MAIN ATOM 65 H CBX 12 8.050 8.324 9.225 100.0 0.0 MAIN ATOM 66 CA CBX 12 9.223 8.571 11.014 0.0 10.0 MAIN END