from __future__ import division import sys pdbs = [ # 0 [""" ATOM 1 N ALA A 1 -1.521 3.898 0.713 1.00 20.00 A N+1 ATOM 2 H ALA A 1 -1.675 4.606 1.277 1.00 20.00 A H ATOM 3 H2 ALA A 1 -2.026 3.996 -0.045 1.00 20.00 A H ATOM 4 H3 ALA A 1 -0.632 3.875 0.487 1.00 20.00 A H ATOM 5 CA ALA A 1 -1.879 2.678 1.370 1.00 20.00 A C ATOM 6 HA ALA A 1 -1.349 2.598 2.189 1.00 20.00 A H ATOM 7 CB ALA A 1 -3.346 2.715 1.747 1.00 20.00 A C ATOM 8 HB1 ALA A 1 -3.507 3.466 2.360 1.00 20.00 A H ATOM 9 HB2 ALA A 1 -3.592 1.873 2.188 1.00 20.00 A H ATOM 10 HB3 ALA A 1 -3.886 2.831 0.942 1.00 20.00 A H ATOM 11 C ALA A 1 -1.551 1.486 0.458 1.00 20.00 A C ATOM 12 O ALA A 1 -2.007 1.439 -0.662 1.00 20.00 A O ATOM 13 N ALA A 2 -0.744 0.404 0.952 1.00 20.00 A N ATOM 14 H ALA A 2 -0.359 0.462 1.781 1.00 20.00 A H ATOM 15 CA ALA A 2 -0.493 -0.749 0.119 1.00 20.00 A C ATOM 16 HA ALA A 2 -0.668 -0.439 -0.791 1.00 20.00 A H ATOM 17 CB ALA A 2 -1.476 -1.885 0.331 1.00 20.00 A C ATOM 18 HB1 ALA A 2 -1.345 -2.266 1.221 1.00 20.00 A H ATOM 19 HB2 ALA A 2 -1.326 -2.579 -0.349 1.00 20.00 A H ATOM 20 HB3 ALA A 2 -2.395 -1.542 0.252 1.00 20.00 A H ATOM 21 C ALA A 2 0.972 -1.193 0.100 1.00 20.00 A C ATOM 22 O ALA A 2 1.603 -1.231 1.129 1.00 20.00 A O ATOM 23 N ALA A 3 1.569 -1.642 -1.120 1.00 20.00 A N ATOM 24 H ALA A 3 1.050 -1.766 -1.865 1.00 20.00 A H ATOM 25 CA ALA A 3 2.971 -1.947 -1.163 1.00 20.00 A C ATOM 26 HA ALA A 3 3.432 -1.386 -0.509 1.00 20.00 A H ATOM 27 CB ALA A 3 3.520 -1.630 -2.540 1.00 20.00 A C ATOM 28 HB1 ALA A 3 4.474 -1.845 -2.568 1.00 20.00 A H ATOM 29 HB2 ALA A 3 3.393 -0.674 -2.732 1.00 20.00 A H ATOM 30 HB3 ALA A 3 3.045 -2.163 -3.211 1.00 20.00 A H ATOM 31 C ALA A 3 3.187 -3.395 -0.790 1.00 20.00 A C ATOM 32 O ALA A 3 2.646 -4.306 -1.466 1.00 20.00 A O ATOM 33 OXT ALA A 3 3.917 -3.690 0.195 1.00 20.00 A O-1 """, """ ATOM 1 N ALA A 1 -1.521 3.898 0.713 1.00 20.00 A N+1 ATOM 2 H ALA A 1 -1.675 4.606 1.277 1.00 20.00 A H ATOM 3 H2 ALA A 1 -2.026 3.996 -0.045 1.00 20.00 A H ATOM 4 H3 ALA A 1 -0.632 3.875 0.487 1.00 20.00 A H ATOM 5 CA ALA A 1 -1.879 2.678 1.370 1.00 20.00 A C ATOM 6 HA ALA A 1 -1.349 2.598 2.189 1.00 20.00 A H ATOM 7 CB ALA A 1 -3.346 2.715 1.747 1.00 20.00 A C ATOM 8 HB1 ALA A 1 -3.507 3.466 2.360 1.00 20.00 A H ATOM 9 HB2 ALA A 1 -3.592 1.873 2.188 1.00 20.00 A H ATOM 10 HB3 ALA A 1 -3.886 2.831 0.942 1.00 20.00 A H ATOM 11 C ALA A 1 -1.551 1.486 0.458 1.00 20.00 A C ATOM 12 O ALA A 1 -2.007 1.439 -0.662 1.00 20.00 A O ATOM 13 N ALA A 2 -0.744 0.404 0.952 1.00 20.00 A N ATOM 14 H ALA A 2 -0.359 0.462 1.781 1.00 20.00 A H ATOM 15 CA ALA A 2 -0.493 -0.749 0.119 1.00 20.00 A C ATOM 16 HA ALA A 2 -0.668 -0.439 -0.791 1.00 20.00 A H ATOM 17 CB ALA A 2 -1.476 -1.885 0.331 1.00 20.00 A C ATOM 18 HB1 ALA A 2 -1.345 -2.266 1.221 1.00 20.00 A H ATOM 19 HB2 ALA A 2 -1.326 -2.579 -0.349 1.00 20.00 A H ATOM 20 HB3 ALA A 2 -2.395 -1.542 0.252 1.00 20.00 A H ATOM 21 C ALA A 2 0.972 -1.193 0.100 1.00 20.00 A C ATOM 22 O ALA A 2 1.603 -1.231 1.129 1.00 20.00 A O ATOM 23 N ALA A 3 1.569 -1.642 -1.120 1.00 20.00 A N ATOM 24 H ALA A 3 1.050 -1.766 -1.865 1.00 20.00 A H ATOM 25 CA ALA A 3 2.971 -1.947 -1.163 1.00 20.00 A C ATOM 26 HA ALA A 3 3.432 -1.386 -0.509 1.00 20.00 A H ATOM 27 CB ALA A 3 3.520 -1.630 -2.540 1.00 20.00 A C ATOM 28 HB1 ALA A 3 4.474 -1.845 -2.568 1.00 20.00 A H ATOM 29 HB2 ALA A 3 3.393 -0.674 -2.732 1.00 20.00 A H ATOM 30 HB3 ALA A 3 3.045 -2.163 -3.211 1.00 20.00 A H ATOM 31 C ALA A 3 3.187 -3.395 -0.790 1.00 20.00 A C ATOM 32 O ALA A 3 2.646 -4.306 -1.466 1.00 20.00 A O ATOM 33 OXT ALA A 3 3.917 -3.690 0.195 1.00 20.00 A O-1 """], # no H [""" ATOM 1 N ALA A 1 -1.521 3.898 0.713 1.00 20.00 A N+1 ATOM 5 CA ALA A 1 -1.879 2.678 1.370 1.00 20.00 A C ATOM 7 CB ALA A 1 -3.346 2.715 1.747 1.00 20.00 A C ATOM 11 C ALA A 1 -1.551 1.486 0.458 1.00 20.00 A C ATOM 12 O ALA A 1 -2.007 1.439 -0.662 1.00 20.00 A O ATOM 13 N ALA A 2 -0.744 0.404 0.952 1.00 20.00 A N ATOM 15 CA ALA A 2 -0.493 -0.749 0.119 1.00 20.00 A C ATOM 17 CB ALA A 2 -1.476 -1.885 0.331 1.00 20.00 A C ATOM 21 C ALA A 2 0.972 -1.193 0.100 1.00 20.00 A C ATOM 22 O ALA A 2 1.603 -1.231 1.129 1.00 20.00 A O ATOM 23 N ALA A 3 1.569 -1.642 -1.120 1.00 20.00 A N ATOM 25 CA ALA A 3 2.971 -1.947 -1.163 1.00 20.00 A C ATOM 27 CB ALA A 3 3.520 -1.630 -2.540 1.00 20.00 A C ATOM 31 C ALA A 3 3.187 -3.395 -0.790 1.00 20.00 A C ATOM 32 O ALA A 3 2.646 -4.306 -1.466 1.00 20.00 A O ATOM 33 OXT ALA A 3 3.917 -3.690 0.195 1.00 20.00 A O-1 """, """ ATOM 1 N ALA A 1 -1.521 3.898 0.713 1.00 20.00 A N+1 ATOM 2 CA ALA A 1 -1.879 2.678 1.370 1.00 20.00 A C ATOM 3 CB ALA A 1 -3.346 2.715 1.747 1.00 20.00 A C ATOM 4 C ALA A 1 -1.551 1.486 0.458 1.00 20.00 A C ATOM 5 O ALA A 1 -2.007 1.439 -0.662 1.00 20.00 A O ATOM 6 N ALA A 2 -0.744 0.404 0.952 1.00 20.00 A N ATOM 7 CA ALA A 2 -0.493 -0.749 0.119 1.00 20.00 A C ATOM 8 CB ALA A 2 -1.476 -1.885 0.331 1.00 20.00 A C ATOM 9 C ALA A 2 0.972 -1.193 0.100 1.00 20.00 A C ATOM 10 O ALA A 2 1.603 -1.231 1.129 1.00 20.00 A O ATOM 11 N ALA A 3 1.569 -1.642 -1.120 1.00 20.00 A N ATOM 12 CA ALA A 3 2.971 -1.947 -1.163 1.00 20.00 A C ATOM 13 CB ALA A 3 3.520 -1.630 -2.540 1.00 20.00 A C ATOM 14 C ALA A 3 3.187 -3.395 -0.790 1.00 20.00 A C ATOM 15 O ALA A 3 2.646 -4.306 -1.466 1.00 20.00 A O ATOM 16 OXT ALA A 3 3.917 -3.690 0.195 1.00 20.00 A O-1 """], # just CB [""" ATOM 1 N ALA A 1 -1.521 3.898 0.713 1.00 20.00 A N+1 ATOM 5 CA ALA A 1 -1.879 2.678 1.370 1.00 20.00 A C ATOM 7 CB ALA A 1 -3.346 2.715 1.747 1.00 20.00 A C ATOM 11 C ALA A 1 -1.551 1.486 0.458 1.00 20.00 A C ATOM 12 O ALA A 1 -2.007 1.439 -0.662 1.00 20.00 A O ATOM 13 N ALA A 2 -0.744 0.404 0.952 1.00 20.00 A N ATOM 15 CA ALA A 2 -0.493 -0.749 0.119 1.00 20.00 A C ATOM 17 CB AALA A 2 -1.476 -1.885 0.331 1.00 20.00 A C ATOM 17 CB BALA A 2 -1.476 -1.885 0.331 1.00 20.00 A C ATOM 21 C ALA A 2 0.972 -1.193 0.100 1.00 20.00 A C ATOM 22 O ALA A 2 1.603 -1.231 1.129 1.00 20.00 A O ATOM 23 N ALA A 3 1.569 -1.642 -1.120 1.00 20.00 A N ATOM 25 CA ALA A 3 2.971 -1.947 -1.163 1.00 20.00 A C ATOM 27 CB ALA A 3 3.520 -1.630 -2.540 1.00 20.00 A C ATOM 31 C ALA A 3 3.187 -3.395 -0.790 1.00 20.00 A C ATOM 32 O ALA A 3 2.646 -4.306 -1.466 1.00 20.00 A O ATOM 33 OXT ALA A 3 3.917 -3.690 0.195 1.00 20.00 A O-1 """, """ ATOM 1 N ALA A 1 -1.521 3.898 0.713 1.00 20.00 A N+1 ATOM 2 CA ALA A 1 -1.879 2.678 1.370 1.00 20.00 A C ATOM 3 CB ALA A 1 -3.346 2.715 1.747 1.00 20.00 A C ATOM 4 C ALA A 1 -1.551 1.486 0.458 1.00 20.00 A C ATOM 5 O ALA A 1 -2.007 1.439 -0.662 1.00 20.00 A O ATOM 6 N ALA A 2 -0.744 0.404 0.952 1.00 20.00 A N ATOM 7 CA ALA A 2 -0.493 -0.749 0.119 1.00 20.00 A C ATOM 8 C ALA A 2 0.972 -1.193 0.100 1.00 20.00 A C ATOM 9 O ALA A 2 1.603 -1.231 1.129 1.00 20.00 A O ATOM 10 CB AALA A 2 -1.476 -1.885 0.331 0.50 20.00 A C ATOM 11 CB BALA A 2 -1.476 -1.885 0.331 0.50 20.00 A C ATOM 12 N ALA A 3 1.569 -1.642 -1.120 1.00 20.00 A N ATOM 13 CA ALA A 3 2.971 -1.947 -1.163 1.00 20.00 A C ATOM 14 CB ALA A 3 3.520 -1.630 -2.540 1.00 20.00 A C ATOM 15 C ALA A 3 3.187 -3.395 -0.790 1.00 20.00 A C ATOM 16 O ALA A 3 2.646 -4.306 -1.466 1.00 20.00 A O ATOM 17 OXT ALA A 3 3.917 -3.690 0.195 1.00 20.00 A O-1 """], # just CB diff [""" ATOM 1 N ALA A 1 -1.521 3.898 0.713 1.00 20.00 A N+1 ATOM 5 CA ALA A 1 -1.879 2.678 1.370 1.00 20.00 A C ATOM 7 CB ALA A 1 -3.346 2.715 1.747 1.00 20.00 A C ATOM 11 C ALA A 1 -1.551 1.486 0.458 1.00 20.00 A C ATOM 12 O ALA A 1 -2.007 1.439 -0.662 1.00 20.00 A O ATOM 13 N ALA A 2 -0.744 0.404 0.952 1.00 20.00 A N ATOM 15 CA ALA A 2 -0.493 -0.749 0.119 1.00 20.00 A C ATOM 17 CB AALA A 2 -1.976 -1.885 0.331 1.00 20.00 A C ATOM 17 CB BALA A 2 -1.476 -1.885 0.331 1.00 20.00 A C ATOM 21 C ALA A 2 0.972 -1.193 0.100 1.00 20.00 A C ATOM 22 O ALA A 2 1.603 -1.231 1.129 1.00 20.00 A O ATOM 23 N ALA A 3 1.569 -1.642 -1.120 1.00 20.00 A N ATOM 25 CA ALA A 3 2.971 -1.947 -1.163 1.00 20.00 A C ATOM 27 CB ALA A 3 3.520 -1.630 -2.540 1.00 20.00 A C ATOM 31 C ALA A 3 3.187 -3.395 -0.790 1.00 20.00 A C ATOM 32 O ALA A 3 2.646 -4.306 -1.466 1.00 20.00 A O ATOM 33 OXT ALA A 3 3.917 -3.690 0.195 1.00 20.00 A O-1 """, """ ATOM 1 N ALA A 1 -1.521 3.898 0.713 1.00 20.00 A N+1 ATOM 2 CA ALA A 1 -1.879 2.678 1.370 1.00 20.00 A C ATOM 3 CB ALA A 1 -3.346 2.715 1.747 1.00 20.00 A C ATOM 4 C AALA A 1 -1.551 1.486 0.458 0.50 20.00 A C ATOM 5 O AALA A 1 -2.007 1.439 -0.662 0.50 20.00 A O ATOM 6 C BALA A 1 -1.551 1.486 0.458 0.50 20.00 A C ATOM 7 O BALA A 1 -2.007 1.439 -0.662 0.50 20.00 A O ATOM 8 CB AALA A 2 -1.976 -1.885 0.331 0.50 20.00 A C ATOM 9 N AALA A 2 -0.744 0.404 0.952 0.50 20.00 A N ATOM 10 CA AALA A 2 -0.493 -0.749 0.119 0.50 20.00 A C ATOM 11 C AALA A 2 0.972 -1.193 0.100 0.50 20.00 A C ATOM 12 O AALA A 2 1.603 -1.231 1.129 0.50 20.00 A O ATOM 13 CB BALA A 2 -1.476 -1.885 0.331 0.50 20.00 A C ATOM 14 N BALA A 2 -0.744 0.404 0.952 0.50 20.00 A N ATOM 15 CA BALA A 2 -0.493 -0.749 0.119 0.50 20.00 A C ATOM 16 C BALA A 2 0.972 -1.193 0.100 0.50 20.00 A C ATOM 17 O BALA A 2 1.603 -1.231 1.129 0.50 20.00 A O ATOM 18 CA ALA A 3 2.971 -1.947 -1.163 1.00 20.00 A C ATOM 19 CB ALA A 3 3.520 -1.630 -2.540 1.00 20.00 A C ATOM 20 C ALA A 3 3.187 -3.395 -0.790 1.00 20.00 A C ATOM 21 O ALA A 3 2.646 -4.306 -1.466 1.00 20.00 A O ATOM 22 OXT ALA A 3 3.917 -3.690 0.195 1.00 20.00 A O-1 ATOM 23 N AALA A 3 1.569 -1.642 -1.120 0.50 20.00 A N ATOM 24 N BALA A 3 1.569 -1.642 -1.120 0.50 20.00 A N """], # all 2 [""" ATOM 1 N ALA A 1 -1.521 3.898 0.713 1.00 20.00 A N+1 ATOM 5 CA ALA A 1 -1.879 2.678 1.370 1.00 20.00 A C ATOM 7 CB ALA A 1 -3.346 2.715 1.747 1.00 20.00 A C ATOM 11 C ALA A 1 -1.551 1.486 0.458 1.00 20.00 A C ATOM 12 O ALA A 1 -2.007 1.439 -0.662 1.00 20.00 A O ATOM 13 N AALA A 2 -0.744 0.404 0.952 1.00 20.00 A N ATOM 15 CA AALA A 2 -0.493 -0.749 0.119 1.00 20.00 A C ATOM 17 CB AALA A 2 -1.976 -1.885 0.331 1.00 20.00 A C ATOM 21 C AALA A 2 0.972 -1.193 0.100 1.00 20.00 A C ATOM 22 O AALA A 2 1.603 -1.231 1.129 1.00 20.00 A O ATOM 13 N BALA A 2 -0.744 0.404 0.952 1.00 20.00 A N ATOM 15 CA BALA A 2 -0.493 -0.749 0.119 1.00 20.00 A C ATOM 17 CB BALA A 2 -1.976 -1.885 0.331 1.00 20.00 A C ATOM 21 C BALA A 2 0.972 -1.193 0.100 1.00 20.00 A C ATOM 22 O BALA A 2 1.603 -1.231 1.129 1.00 20.00 A O ATOM 23 N ALA A 3 1.569 -1.642 -1.120 1.00 20.00 A N ATOM 25 CA ALA A 3 2.971 -1.947 -1.163 1.00 20.00 A C ATOM 27 CB ALA A 3 3.520 -1.630 -2.540 1.00 20.00 A C ATOM 31 C ALA A 3 3.187 -3.395 -0.790 1.00 20.00 A C ATOM 32 O ALA A 3 2.646 -4.306 -1.466 1.00 20.00 A O ATOM 33 OXT ALA A 3 3.917 -3.690 0.195 1.00 20.00 A O-1 """, """ ATOM 1 N ALA A 1 -1.521 3.898 0.713 1.00 20.00 A N+1 ATOM 2 CA ALA A 1 -1.879 2.678 1.370 1.00 20.00 A C ATOM 3 CB ALA A 1 -3.346 2.715 1.747 1.00 20.00 A C ATOM 4 C AALA A 1 -1.551 1.486 0.458 0.50 20.00 A C ATOM 5 O AALA A 1 -2.007 1.439 -0.662 0.50 20.00 A O ATOM 6 C BALA A 1 -1.551 1.486 0.458 0.50 20.00 A C ATOM 7 O BALA A 1 -2.007 1.439 -0.662 0.50 20.00 A O ATOM 8 N AALA A 2 -0.744 0.404 0.952 0.50 20.00 A N ATOM 9 CA AALA A 2 -0.493 -0.749 0.119 0.50 20.00 A C ATOM 10 CB AALA A 2 -1.976 -1.885 0.331 0.50 20.00 A C ATOM 11 C AALA A 2 0.972 -1.193 0.100 0.50 20.00 A C ATOM 12 O AALA A 2 1.603 -1.231 1.129 0.50 20.00 A O ATOM 13 N BALA A 2 -0.744 0.404 0.952 0.50 20.00 A N ATOM 14 CA BALA A 2 -0.493 -0.749 0.119 0.50 20.00 A C ATOM 15 CB BALA A 2 -1.976 -1.885 0.331 0.50 20.00 A C ATOM 16 C BALA A 2 0.972 -1.193 0.100 0.50 20.00 A C ATOM 17 O BALA A 2 1.603 -1.231 1.129 0.50 20.00 A O ATOM 18 CA ALA A 3 2.971 -1.947 -1.163 1.00 20.00 A C ATOM 19 CB ALA A 3 3.520 -1.630 -2.540 1.00 20.00 A C ATOM 20 C ALA A 3 3.187 -3.395 -0.790 1.00 20.00 A C ATOM 21 O ALA A 3 2.646 -4.306 -1.466 1.00 20.00 A O ATOM 22 OXT ALA A 3 3.917 -3.690 0.195 1.00 20.00 A O-1 ATOM 23 N AALA A 3 1.569 -1.642 -1.120 0.50 20.00 A N ATOM 24 N BALA A 3 1.569 -1.642 -1.120 0.50 20.00 A N """], # all 2 interlocked [""" ATOM 1 N ALA A 1 -1.521 3.898 0.713 1.00 20.00 A N+1 ATOM 5 CA ALA A 1 -1.879 2.678 1.370 1.00 20.00 A C ATOM 7 CB ALA A 1 -3.346 2.715 1.747 1.00 20.00 A C ATOM 11 C ALA A 1 -1.551 1.486 0.458 1.00 20.00 A C ATOM 12 O ALA A 1 -2.007 1.439 -0.662 1.00 20.00 A O ATOM 13 N AALA A 2 -0.744 0.404 0.952 1.00 20.00 A N ATOM 13 N BALA A 2 -0.744 0.404 0.952 1.00 20.00 A N ATOM 15 CA AALA A 2 -0.493 -0.749 0.119 1.00 20.00 A C ATOM 15 CA BALA A 2 -0.493 -0.749 0.119 1.00 20.00 A C ATOM 17 CB AALA A 2 -1.976 -1.885 0.331 1.00 20.00 A C ATOM 17 CB BALA A 2 -1.976 -1.885 0.331 1.00 20.00 A C ATOM 21 C AALA A 2 0.972 -1.193 0.100 1.00 20.00 A C ATOM 21 C BALA A 2 0.972 -1.193 0.100 1.00 20.00 A C ATOM 22 O AALA A 2 1.603 -1.231 1.129 1.00 20.00 A O ATOM 22 O BALA A 2 1.603 -1.231 1.129 1.00 20.00 A O ATOM 23 N ALA A 3 1.569 -1.642 -1.120 1.00 20.00 A N ATOM 25 CA ALA A 3 2.971 -1.947 -1.163 1.00 20.00 A C ATOM 27 CB ALA A 3 3.520 -1.630 -2.540 1.00 20.00 A C ATOM 31 C ALA A 3 3.187 -3.395 -0.790 1.00 20.00 A C ATOM 32 O ALA A 3 2.646 -4.306 -1.466 1.00 20.00 A O ATOM 33 OXT ALA A 3 3.917 -3.690 0.195 1.00 20.00 A O-1 """, """ ATOM 1 N ALA A 1 -1.521 3.898 0.713 1.00 20.00 A N+1 ATOM 2 CA ALA A 1 -1.879 2.678 1.370 1.00 20.00 A C ATOM 3 CB ALA A 1 -3.346 2.715 1.747 1.00 20.00 A C ATOM 4 C AALA A 1 -1.551 1.486 0.458 0.50 20.00 A C ATOM 5 O AALA A 1 -2.007 1.439 -0.662 0.50 20.00 A O ATOM 6 C BALA A 1 -1.551 1.486 0.458 0.50 20.00 A C ATOM 7 O BALA A 1 -2.007 1.439 -0.662 0.50 20.00 A O ATOM 8 N AALA A 2 -0.744 0.404 0.952 0.50 20.00 A N ATOM 9 CA AALA A 2 -0.493 -0.749 0.119 0.50 20.00 A C ATOM 10 CB AALA A 2 -1.976 -1.885 0.331 0.50 20.00 A C ATOM 11 C AALA A 2 0.972 -1.193 0.100 0.50 20.00 A C ATOM 12 O AALA A 2 1.603 -1.231 1.129 0.50 20.00 A O ATOM 13 N BALA A 2 -0.744 0.404 0.952 0.50 20.00 A N ATOM 14 CA BALA A 2 -0.493 -0.749 0.119 0.50 20.00 A C ATOM 15 CB BALA A 2 -1.976 -1.885 0.331 0.50 20.00 A C ATOM 16 C BALA A 2 0.972 -1.193 0.100 0.50 20.00 A C ATOM 17 O BALA A 2 1.603 -1.231 1.129 0.50 20.00 A O ATOM 18 CA ALA A 3 2.971 -1.947 -1.163 1.00 20.00 A C ATOM 19 CB ALA A 3 3.520 -1.630 -2.540 1.00 20.00 A C ATOM 20 C ALA A 3 3.187 -3.395 -0.790 1.00 20.00 A C ATOM 21 O ALA A 3 2.646 -4.306 -1.466 1.00 20.00 A O ATOM 22 OXT ALA A 3 3.917 -3.690 0.195 1.00 20.00 A O-1 ATOM 23 N AALA A 3 1.569 -1.642 -1.120 0.50 20.00 A N ATOM 24 N BALA A 3 1.569 -1.642 -1.120 0.50 20.00 A N """], # correcting partials [""" ATOM 757 N GLY A 103 21.999 10.712 0.961 1.00 4.33 N ATOM 758 CA GLY A 103 21.040 11.791 1.055 1.00 4.23 C ATOM 759 C GLY A 103 19.704 11.419 0.439 1.00 3.85 C ATOM 760 O GLY A 103 19.580 10.539 -0.422 1.00 4.32 O ATOM 761 N GLU A 104 18.680 12.148 0.879 1.00 3.87 N ATOM 762 CA GLU A 104 17.299 11.909 0.484 1.00 3.91 C ATOM 763 O GLU A 104 17.826 13.338 -1.410 1.00 4.76 O ATOM 764 CB GLU A 104 16.372 12.308 1.645 1.00 4.08 C ATOM 765 CG GLU A 104 16.686 11.548 2.930 1.00 4.59 C ATOM 766 CD GLU A 104 17.829 12.093 3.786 1.00 5.00 C ATOM 767 OE1 GLU A 104 18.152 11.408 4.823 1.00 6.45 O ATOM 768 OE2 GLU A 104 18.390 13.159 3.470 1.00 5.26 O ATOM 769 C AGLU A 104 16.973 12.646 -0.808 0.50 3.96 C ATOM 770 C BGLU A 104 16.975 12.684 -0.800 0.50 3.89 C ATOM 771 N ALEU A 105 15.717 12.499 -1.259 0.50 4.06 N ATOM 772 CA ALEU A 105 15.284 13.059 -2.541 0.50 4.88 C ATOM 773 C ALEU A 105 15.637 14.444 -2.871 0.50 4.43 C ATOM 774 O ALEU A 105 15.735 14.769 -4.050 0.50 6.07 O ATOM 775 CB ALEU A 105 13.730 13.346 -2.655 0.50 3.54 C ATOM 776 CG ALEU A 105 13.190 11.968 -3.122 0.50 3.81 C ATOM 777 CD1ALEU A 105 11.685 12.054 -3.263 0.50 4.54 C ATOM 778 CD2ALEU A 105 13.804 11.453 -4.425 0.50 4.05 C ATOM 779 N BLEU A 105 15.711 12.640 -1.220 0.50 3.57 N ATOM 780 CA BLEU A 105 15.237 13.396 -2.364 0.50 4.37 C ATOM 781 C BLEU A 105 15.537 14.890 -2.046 0.50 3.47 C ATOM 782 O BLEU A 105 15.411 15.372 -0.929 0.50 3.89 O ATOM 783 CB BLEU A 105 13.764 12.747 -2.519 0.50 4.65 C ATOM 784 CG BLEU A 105 13.014 12.862 -3.842 0.50 6.20 C ATOM 785 CD1BLEU A 105 13.508 11.889 -4.865 0.50 7.64 C ATOM 786 CD2BLEU A 105 11.548 12.657 -3.620 0.50 5.53 C ATOM 787 N AGLY A 106 15.734 15.299 -1.857 0.50 4.10 N ATOM 788 CA AGLY A 106 16.043 16.715 -2.048 0.50 5.76 C ATOM 789 C AGLY A 106 17.449 17.119 -1.650 0.50 4.81 C ATOM 790 O AGLY A 106 17.778 18.310 -1.696 0.50 5.91 O ATOM 791 N BGLY A 106 15.975 15.616 -3.081 0.50 3.71 N ATOM 792 CA BGLY A 106 16.294 17.031 -2.939 0.50 4.59 C ATOM 793 C BGLY A 106 17.649 17.368 -2.295 0.50 4.30 C ATOM 794 O BGLY A 106 18.056 18.524 -2.339 0.50 4.74 O ATOM 795 CA SER A 107 19.612 16.580 -0.930 1.00 4.51 C ATOM 796 C SER A 107 20.554 17.027 -2.048 1.00 4.08 C ATOM 797 O SER A 107 20.441 16.592 -3.191 1.00 4.85 O ATOM 798 CB SER A 107 20.205 15.355 -0.212 1.00 4.55 C ATOM 799 OG SER A 107 20.403 14.244 -1.072 1.00 4.35 O ATOM 800 N ASER A 107 18.312 16.190 -1.350 0.50 5.31 N ATOM 801 N BSER A 107 18.278 16.387 -1.593 0.50 5.42 N ATOM 802 N PRO A 108 21.538 17.876 -1.717 1.00 4.04 N ATOM 803 CA PRO A 108 22.472 18.325 -2.750 1.00 4.37 C ATOM 804 C PRO A 108 23.241 17.187 -3.437 1.00 4.03 C ATOM 805 O PRO A 108 23.746 16.255 -2.804 1.00 4.51 O ATOM 806 CB PRO A 108 23.413 19.264 -1.990 1.00 4.85 C ATOM 807 CG PRO A 108 22.520 19.852 -0.907 1.00 5.00 C ATOM 808 CD PRO A 108 21.676 18.668 -0.477 1.00 4.48 C """, """ ATOM 1 N GLY A 103 21.999 10.712 0.961 1.00 4.33 N ATOM 2 CA GLY A 103 21.040 11.791 1.055 1.00 4.23 C ATOM 3 C GLY A 103 19.704 11.419 0.439 1.00 3.85 C ATOM 4 O GLY A 103 19.580 10.539 -0.422 1.00 4.32 O ATOM 5 N GLU A 104 18.680 12.148 0.879 1.00 3.87 N ATOM 6 CA GLU A 104 17.299 11.909 0.484 1.00 3.91 C ATOM 7 CB GLU A 104 16.372 12.308 1.645 1.00 4.08 C ATOM 8 CG GLU A 104 16.686 11.548 2.930 1.00 4.59 C ATOM 9 CD GLU A 104 17.829 12.093 3.786 1.00 5.00 C ATOM 10 OE1 GLU A 104 18.152 11.408 4.823 1.00 6.45 O ATOM 11 OE2 GLU A 104 18.390 13.159 3.470 1.00 5.26 O ATOM 12 C AGLU A 104 16.973 12.646 -0.808 0.50 3.96 C ATOM 13 O AGLU A 104 17.826 13.338 -1.410 0.50 4.76 O ATOM 14 C BGLU A 104 16.975 12.684 -0.800 0.50 3.89 C ATOM 15 O BGLU A 104 17.826 13.338 -1.410 0.50 4.76 O ATOM 16 N ALEU A 105 15.717 12.499 -1.259 0.50 4.06 N ATOM 17 CA ALEU A 105 15.284 13.059 -2.541 0.50 4.88 C ATOM 18 C ALEU A 105 15.637 14.444 -2.871 0.50 4.43 C ATOM 19 O ALEU A 105 15.735 14.769 -4.050 0.50 6.07 O ATOM 20 CB ALEU A 105 13.730 13.346 -2.655 0.50 3.54 C ATOM 21 CG ALEU A 105 13.190 11.968 -3.122 0.50 3.81 C ATOM 22 CD1ALEU A 105 11.685 12.054 -3.263 0.50 4.54 C ATOM 23 CD2ALEU A 105 13.804 11.453 -4.425 0.50 4.05 C ATOM 24 N BLEU A 105 15.711 12.640 -1.220 0.50 3.57 N ATOM 25 CA BLEU A 105 15.237 13.396 -2.364 0.50 4.37 C ATOM 26 C BLEU A 105 15.537 14.890 -2.046 0.50 3.47 C ATOM 27 O BLEU A 105 15.411 15.372 -0.929 0.50 3.89 O ATOM 28 CB BLEU A 105 13.764 12.747 -2.519 0.50 4.65 C ATOM 29 CG BLEU A 105 13.014 12.862 -3.842 0.50 6.20 C ATOM 30 CD1BLEU A 105 13.508 11.889 -4.865 0.50 7.64 C ATOM 31 CD2BLEU A 105 11.548 12.657 -3.620 0.50 5.53 C ATOM 32 N AGLY A 106 15.734 15.299 -1.857 0.50 4.10 N ATOM 33 CA AGLY A 106 16.043 16.715 -2.048 0.50 5.76 C ATOM 34 C AGLY A 106 17.449 17.119 -1.650 0.50 4.81 C ATOM 35 O AGLY A 106 17.778 18.310 -1.696 0.50 5.91 O ATOM 36 N BGLY A 106 15.975 15.616 -3.081 0.50 3.71 N ATOM 37 CA BGLY A 106 16.294 17.031 -2.939 0.50 4.59 C ATOM 38 C BGLY A 106 17.649 17.368 -2.295 0.50 4.30 C ATOM 39 O BGLY A 106 18.056 18.524 -2.339 0.50 4.74 O ATOM 40 CA SER A 107 19.612 16.580 -0.930 1.00 4.51 C ATOM 41 C SER A 107 20.554 17.027 -2.048 1.00 4.08 C ATOM 42 O SER A 107 20.441 16.592 -3.191 1.00 4.85 O ATOM 43 CB SER A 107 20.205 15.355 -0.212 1.00 4.55 C ATOM 44 OG SER A 107 20.403 14.244 -1.072 1.00 4.35 O ATOM 45 N ASER A 107 18.312 16.190 -1.350 0.50 5.31 N ATOM 46 N BSER A 107 18.278 16.387 -1.593 0.50 5.42 N ATOM 47 N PRO A 108 21.538 17.876 -1.717 1.00 4.04 N ATOM 48 CA PRO A 108 22.472 18.325 -2.750 1.00 4.37 C ATOM 49 C PRO A 108 23.241 17.187 -3.437 1.00 4.03 C ATOM 50 O PRO A 108 23.746 16.255 -2.804 1.00 4.51 O ATOM 51 CB PRO A 108 23.413 19.264 -1.990 1.00 4.85 C ATOM 52 CG PRO A 108 22.520 19.852 -0.907 1.00 5.00 C ATOM 53 CD PRO A 108 21.676 18.668 -0.477 1.00 4.48 C """], ] from libtbx import easy_run def assert_lines(s1, s2): def generate_lines(string): for line in string.split("\n"): if line.find("TER")>-1: continue if not line.strip(): continue yield line.strip() # for l1 in generate_lines(s1): for l2 in generate_lines(s2): if l1==l2: break else: print l1 print l2 assert 0 def run(): for i, (input_str, output_str) in enumerate(pdbs): preamble = "tst_altloc_remediate_%02d" % i print '-'*80 print input_str print '-'*80 print output_str print '-'*80 f=file("%s.pdb" % preamble, "wb") f.write(input_str) f.close() cmd = "mmtbx.altloc_remediate %s" % "%s.pdb" % preamble print cmd easy_run.call(cmd) f=file("%s_correct.pdb" % preamble, "rb") lines = f.read() f.close() print lines print output_str assert_lines(lines, output_str) print "OK" if __name__=="__main__": run()#sys.argv[1])