==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 19-FEB-03 1ODM . COMPND 2 MOLECULE: ISOPENICILLIN N SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: EMERICELLA NIDULANS; . AUTHOR J.M.ELKINS,P.J.RUTLEDGE,N.I.BURZLAFF,I.J.CLIFTON, . 329 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14677.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 217 66.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 2.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 56 17.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 27 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 80 24.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 1 0 1 1 0 0 0 0 0 0 1 0 2 0 0 0 0 0 0 0 0 0 1 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 2 2 4 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 3 A S 0 0 172 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 168.0 -14.3 46.6 -1.6 2 4 A V - 0 0 66 234,-0.0 236,-0.1 236,-0.0 2,-0.1 -0.883 360.0-120.2-103.4 134.5 -10.8 46.0 -2.7 3 5 A S - 0 0 77 -2,-0.4 236,-2.3 234,-0.4 2,-0.3 -0.384 27.9-104.7 -72.6 154.2 -10.2 44.9 -6.3 4 6 A K B -a 239 0A 147 234,-0.2 2,-0.2 -2,-0.1 236,-0.2 -0.628 34.4-123.7 -79.2 131.8 -8.5 41.6 -7.2 5 7 A A - 0 0 1 234,-2.8 2,-0.7 -2,-0.3 236,-0.3 -0.502 24.2-109.4 -72.6 142.3 -4.9 42.0 -8.5 6 8 A N + 0 0 99 -2,-0.2 33,-0.4 234,-0.1 31,-0.3 -0.653 49.6 162.1 -68.3 110.7 -3.9 40.5 -11.9 7 9 A V - 0 0 24 -2,-0.7 33,-0.2 31,-0.1 34,-0.1 -0.795 24.8-153.4-135.8 86.9 -1.8 37.6 -11.0 8 10 A P - 0 0 57 0, 0.0 33,-2.8 0, 0.0 2,-0.7 -0.279 13.5-127.4 -63.2 148.7 -1.5 35.2 -13.9 9 11 A K E -f 41 0B 112 31,-0.2 2,-0.5 33,-0.1 33,-0.2 -0.895 29.7-165.7 -96.3 115.0 -0.9 31.5 -13.5 10 12 A I E -f 42 0B 0 31,-3.0 33,-2.5 -2,-0.7 2,-0.9 -0.907 20.2-134.9-109.6 121.2 2.1 30.7 -15.7 11 13 A D E -f 43 0B 68 -2,-0.5 33,-0.2 31,-0.2 31,-0.1 -0.673 25.6-179.1 -71.8 106.8 3.0 27.1 -16.5 12 14 A V > + 0 0 0 31,-2.2 3,-2.0 -2,-0.9 4,-0.3 0.412 48.5 107.6 -92.4 1.9 6.8 27.2 -15.9 13 15 A S G > + 0 0 52 30,-0.4 3,-1.9 1,-0.3 4,-0.3 0.821 69.2 63.7 -56.3 -34.5 7.4 23.5 -16.8 14 16 A P G > S+ 0 0 33 0, 0.0 3,-1.6 0, 0.0 5,-0.4 0.795 89.4 70.2 -58.8 -25.3 9.1 24.4 -20.2 15 17 A L G < S+ 0 0 1 -3,-2.0 -2,-0.2 1,-0.3 141,-0.1 0.621 94.1 55.5 -68.7 -11.5 11.8 26.2 -18.2 16 18 A F G < S+ 0 0 105 -3,-1.9 -1,-0.3 -4,-0.3 -3,-0.1 0.560 108.2 59.2 -87.5 -11.7 13.1 22.7 -17.0 17 19 A G S < S- 0 0 30 -3,-1.6 6,-0.0 -4,-0.3 0, 0.0 -0.143 86.8-106.8-111.1-162.2 13.4 21.4 -20.6 18 20 A D S S+ 0 0 145 -2,-0.1 2,-1.1 5,-0.0 3,-0.1 0.091 72.0 116.0-122.5 19.5 15.2 22.0 -23.9 19 21 A D > - 0 0 90 -5,-0.4 4,-2.2 1,-0.2 5,-0.2 -0.786 42.6-172.9 -89.7 96.2 12.4 23.4 -26.1 20 22 A Q H > S+ 0 0 101 -2,-1.1 4,-2.0 1,-0.2 -1,-0.2 0.861 81.3 53.1 -64.1 -36.3 13.8 26.9 -26.7 21 23 A A H > S+ 0 0 51 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.929 109.9 47.5 -62.1 -46.7 10.7 28.1 -28.5 22 24 A A H > S+ 0 0 16 1,-0.2 4,-1.7 2,-0.2 -2,-0.2 0.873 109.7 54.3 -63.7 -37.0 8.4 27.0 -25.6 23 25 A K H X S+ 0 0 2 -4,-2.2 4,-2.7 1,-0.2 -1,-0.2 0.889 105.0 53.8 -65.1 -38.9 10.8 28.7 -23.1 24 26 A M H X S+ 0 0 106 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.896 106.0 52.6 -62.1 -39.2 10.5 32.0 -25.0 25 27 A R H X S+ 0 0 153 -4,-1.7 4,-1.3 2,-0.2 -1,-0.2 0.878 110.9 47.0 -66.5 -34.1 6.7 31.9 -24.8 26 28 A V H X S+ 0 0 5 -4,-1.7 4,-2.2 2,-0.2 -2,-0.2 0.921 109.2 54.9 -68.0 -43.7 7.0 31.4 -21.0 27 29 A A H X S+ 0 0 2 -4,-2.7 4,-2.8 1,-0.2 -2,-0.2 0.890 104.4 54.4 -55.9 -40.6 9.5 34.3 -20.9 28 30 A Q H X S+ 0 0 115 -4,-2.2 4,-2.6 1,-0.2 -1,-0.2 0.904 107.3 50.0 -60.8 -41.8 7.0 36.5 -22.6 29 31 A Q H X S+ 0 0 71 -4,-1.3 4,-2.4 2,-0.2 -1,-0.2 0.899 111.1 49.0 -64.1 -39.7 4.4 35.7 -19.9 30 32 A I H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.920 110.7 51.2 -65.1 -42.0 7.0 36.5 -17.2 31 33 A D H X S+ 0 0 16 -4,-2.8 4,-1.7 2,-0.2 -2,-0.2 0.938 111.0 48.1 -58.0 -48.4 7.8 39.8 -19.0 32 34 A A H X S+ 0 0 41 -4,-2.6 4,-1.0 1,-0.2 -2,-0.2 0.927 114.1 45.3 -61.0 -45.5 4.1 40.7 -19.2 33 35 A A H <>S+ 0 0 3 -4,-2.4 5,-2.4 1,-0.2 3,-0.4 0.896 112.1 52.1 -66.3 -38.5 3.5 39.9 -15.5 34 36 A S H <5S+ 0 0 5 -4,-2.6 230,-0.5 1,-0.2 -1,-0.2 0.776 111.9 46.0 -69.8 -27.8 6.7 41.8 -14.4 35 37 A R H <5S+ 0 0 140 -4,-1.7 -1,-0.2 -3,-0.2 -2,-0.2 0.599 118.1 45.4 -86.7 -16.1 5.6 44.9 -16.4 36 38 A D T <5S- 0 0 85 -4,-1.0 -3,-0.1 -3,-0.4 -2,-0.1 0.571 134.9 -23.3 -95.8-114.4 2.0 44.7 -14.9 37 39 A T T 5S- 0 0 10 -31,-0.3 -3,-0.1 2,-0.2 -4,-0.1 0.699 82.3-121.6 -75.2 -20.0 1.4 44.1 -11.2 38 40 A G S + 0 0 95 -2,-0.4 4,-1.8 1,-0.2 5,-0.1 -0.633 36.3 169.3 -80.9 87.8 5.4 18.8 -3.5 49 51 A V H > S+ 0 0 15 -2,-1.5 4,-2.5 2,-0.2 -1,-0.2 0.784 70.9 61.0 -75.7 -28.1 4.0 21.7 -1.6 50 52 A Q H > S+ 0 0 128 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.930 107.9 45.3 -62.9 -41.6 1.4 19.7 0.3 51 53 A R H > S+ 0 0 116 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.913 110.7 53.6 -69.3 -40.4 4.3 17.7 1.9 52 54 A L H X S+ 0 0 2 -4,-1.8 4,-2.3 1,-0.2 -1,-0.2 0.934 110.8 47.4 -52.3 -48.8 6.2 21.0 2.5 53 55 A S H X S+ 0 0 27 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.911 112.8 48.3 -63.7 -41.1 3.2 22.3 4.3 54 56 A Q H X S+ 0 0 67 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.922 113.1 45.8 -66.3 -46.1 2.7 19.1 6.4 55 57 A K H X S+ 0 0 64 -4,-2.8 4,-1.8 1,-0.2 -1,-0.2 0.885 113.7 50.5 -66.2 -37.0 6.4 18.8 7.5 56 58 A T H X S+ 0 0 2 -4,-2.3 4,-3.0 -5,-0.3 5,-0.2 0.915 109.7 50.1 -66.4 -43.2 6.4 22.5 8.3 57 59 A K H X S+ 0 0 100 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.921 107.4 54.2 -58.9 -45.1 3.2 22.2 10.4 58 60 A E H X S+ 0 0 95 -4,-2.3 4,-0.6 1,-0.2 -1,-0.2 0.914 113.4 43.4 -57.7 -42.0 4.7 19.2 12.3 59 61 A F H >X S+ 0 0 3 -4,-1.8 4,-2.2 2,-0.2 3,-1.0 0.960 114.9 46.5 -66.2 -55.5 7.7 21.4 13.2 60 62 A H H 3< S+ 0 0 5 -4,-3.0 -2,-0.2 1,-0.3 -1,-0.2 0.856 114.9 47.1 -58.5 -36.9 5.9 24.6 14.1 61 63 A M H 3< S+ 0 0 94 -4,-2.6 -1,-0.3 -5,-0.2 -2,-0.2 0.557 117.8 40.1 -89.0 -6.8 3.3 22.8 16.2 62 64 A S H << S+ 0 0 57 -3,-1.0 -2,-0.2 -4,-0.6 -1,-0.2 0.641 83.8 106.2-111.3 -21.4 5.8 20.6 18.2 63 65 A I < - 0 0 12 -4,-2.2 70,-0.0 -5,-0.1 -4,-0.0 -0.333 61.8-142.3 -62.3 140.7 8.7 23.0 18.8 64 66 A T > - 0 0 52 1,-0.1 4,-2.2 -2,-0.0 5,-0.2 -0.628 22.7-108.5-104.6 161.0 8.8 24.1 22.5 65 67 A P H > S+ 0 0 94 0, 0.0 4,-1.9 0, 0.0 5,-0.2 0.877 120.4 55.5 -53.2 -38.7 9.7 27.4 24.2 66 68 A E H > S+ 0 0 123 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.934 108.2 46.8 -60.2 -48.3 12.9 25.8 25.4 67 69 A E H > S+ 0 0 12 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.855 107.3 58.2 -62.7 -36.6 14.0 24.9 21.9 68 70 A K H X S+ 0 0 28 -4,-2.2 4,-0.7 2,-0.2 20,-0.3 0.925 108.1 44.7 -62.8 -43.3 13.1 28.3 20.6 69 71 A W H >< S+ 0 0 134 -4,-1.9 3,-0.9 1,-0.2 -1,-0.2 0.930 112.2 53.2 -63.4 -41.5 15.5 30.0 23.0 70 72 A D H 3< S+ 0 0 104 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.772 118.9 34.8 -68.2 -22.6 18.1 27.4 22.2 71 73 A L H 3< S+ 0 0 13 -4,-1.6 17,-2.2 -3,-0.2 -1,-0.3 0.367 91.7 134.3-105.6 1.5 17.8 28.2 18.5 72 74 A A B << -h 88 0B 0 -3,-0.9 17,-0.2 -4,-0.7 11,-0.1 -0.180 54.9-119.4 -66.2 141.1 17.1 31.9 18.8 73 75 A I >> - 0 0 2 15,-2.3 3,-1.9 12,-0.1 4,-1.8 -0.251 38.1 -95.2 -64.5 163.8 18.7 34.5 16.6 74 76 A R T 34 S+ 0 0 115 9,-2.9 10,-0.1 6,-0.4 6,-0.1 0.787 120.5 67.1 -51.7 -36.1 20.8 37.2 18.2 75 77 A A T 34 S+ 0 0 62 8,-0.4 -1,-0.3 1,-0.2 3,-0.1 0.790 115.8 27.6 -61.2 -27.9 17.9 39.7 18.3 76 78 A Y T <4 S+ 0 0 46 -3,-1.9 2,-0.4 1,-0.3 -2,-0.2 0.653 130.1 36.7-104.1 -21.0 16.2 37.4 20.9 77 79 A N >< - 0 0 23 -4,-1.8 3,-2.0 3,-0.1 -1,-0.3 -0.906 60.4-162.6-141.7 103.3 19.2 35.8 22.5 78 80 A K T 3 S+ 0 0 76 -2,-0.4 3,-0.3 1,-0.3 -4,-0.1 0.668 87.5 70.5 -63.3 -17.9 22.3 37.8 23.1 79 81 A E T 3 S+ 0 0 166 1,-0.2 2,-0.9 -6,-0.1 -1,-0.3 0.727 87.4 69.0 -67.2 -21.7 24.3 34.6 23.6 80 82 A H X + 0 0 38 -3,-2.0 3,-1.8 1,-0.2 -6,-0.4 -0.448 55.4 156.2-102.9 63.0 24.0 33.8 19.9 81 83 A Q T 3 S+ 0 0 92 -2,-0.9 -1,-0.2 -3,-0.3 -2,-0.1 0.741 70.9 57.0 -61.5 -26.5 26.2 36.5 18.4 82 84 A D T 3 S+ 0 0 124 -3,-0.2 2,-1.2 1,-0.2 3,-0.3 0.634 88.2 85.3 -78.5 -13.6 26.8 34.5 15.2 83 85 A Q < + 0 0 21 -3,-1.8 -9,-2.9 1,-0.2 -8,-0.4 -0.619 38.2 134.8 -97.3 78.7 23.1 34.2 14.4 84 86 A V S S+ 0 0 89 -2,-1.2 -1,-0.2 -11,-0.2 -9,-0.2 0.910 88.5 8.0 -82.0 -44.9 22.1 37.3 12.6 85 87 A R S S+ 0 0 14 -3,-0.3 2,-0.4 1,-0.1 17,-0.2 0.853 115.4 67.1-102.0 -52.0 20.0 35.5 9.9 86 88 A A S S+ 0 0 1 -4,-0.2 2,-0.3 15,-0.1 17,-0.2 -0.646 79.3 42.2 -93.3 133.1 19.6 31.8 10.7 87 89 A G E S- I 0 102B 0 15,-2.0 15,-2.5 -2,-0.4 2,-0.3 -0.906 90.3 -25.1 136.8-162.6 17.6 30.4 13.6 88 90 A Y E -hI 72 101B 0 -17,-2.2 -15,-2.3 -2,-0.3 2,-0.6 -0.688 39.6-157.4 -95.2 138.0 14.4 31.0 15.4 89 91 A Y E - I 0 100B 28 11,-3.1 11,-2.0 -2,-0.3 2,-0.1 -0.956 27.2-139.7-114.2 107.4 12.5 34.3 15.5 90 92 A L - 0 0 15 -2,-0.6 2,-0.1 9,-0.2 8,-0.1 -0.376 1.2-130.5 -79.9 147.5 10.3 34.3 18.5 91 93 A S - 0 0 29 6,-0.1 6,-0.2 -2,-0.1 8,-0.1 -0.430 13.7-142.5 -73.4 164.3 6.7 35.5 19.0 92 94 A I B >> -O 96 0C 81 4,-2.2 4,-2.9 -2,-0.1 3,-2.8 -0.846 22.1-131.6-130.3 92.9 6.0 37.8 22.0 93 95 A P T 34 S+ 0 0 118 0, 0.0 4,-0.1 0, 0.0 0, 0.0 -0.173 92.8 19.1 -49.8 133.7 2.5 36.8 23.3 94 96 A G T 34 S+ 0 0 49 1,-0.1 102,-0.4 2,-0.0 3,-0.1 0.218 136.2 38.8 89.7 -11.9 0.4 39.9 23.8 95 97 A K T <4 S+ 0 0 138 -3,-2.8 2,-0.4 1,-0.3 -1,-0.1 0.637 115.8 28.4-135.7 -43.2 2.6 41.9 21.5 96 98 A K B < -O 92 0C 30 -4,-2.9 -4,-2.2 1,-0.1 -1,-0.3 -0.981 49.9-176.7-139.9 118.4 3.9 40.0 18.4 97 99 A A + 0 0 8 -2,-0.4 -1,-0.1 100,-0.2 -6,-0.1 0.874 57.4 84.7 -82.7 -43.7 2.0 37.1 16.8 98 100 A V + 0 0 26 99,-0.1 2,-0.3 110,-0.1 89,-0.2 -0.287 48.1 171.0 -69.6 146.8 4.4 36.0 14.0 99 101 A E E + J 0 186B 9 87,-1.8 87,-3.0 -8,-0.1 2,-0.3 -0.968 6.5 169.4-146.2 159.3 7.2 33.6 14.6 100 102 A S E -IJ 89 185B 4 -11,-2.0 -11,-3.1 -2,-0.3 2,-0.4 -0.980 30.3-128.7-162.4 169.0 9.5 31.8 12.2 101 103 A F E -IJ 88 184B 0 83,-1.3 83,-3.1 -2,-0.3 2,-0.4 -0.995 24.3-164.1-131.5 126.5 12.6 29.7 11.5 102 104 A C E +IJ 87 183B 5 -15,-2.5 -15,-2.0 -2,-0.4 2,-0.3 -0.895 8.7 177.7-113.3 136.5 15.2 30.8 8.9 103 105 A Y E - 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0 0 158 -3,-0.9 -3,-0.2 -4,-0.4 -2,-0.1 0.840 38.6-177.5 59.6 37.3 33.5 35.2 9.0 119 121 A T > < - 0 0 17 -5,-2.3 3,-1.6 -6,-0.1 -1,-0.2 -0.459 32.8 -99.9 -65.0 131.1 32.1 37.0 5.9 120 122 A P T 3 S+ 0 0 53 0, 0.0 -1,-0.1 0, 0.0 196,-0.1 -0.145 104.3 25.4 -51.7 149.1 28.8 38.8 6.8 121 123 A T T 3 S+ 0 0 14 1,-0.2 2,-0.5 -3,-0.1 -2,-0.1 0.201 97.5 104.6 75.9 -7.3 25.6 37.1 5.7 122 124 A H < + 0 0 14 -3,-1.6 2,-0.3 -8,-0.2 -1,-0.2 -0.900 44.1 158.3-101.4 128.3 27.1 33.6 5.8 123 125 A E - 0 0 18 -2,-0.5 2,-0.5 -18,-0.1 -15,-0.1 -0.983 44.1-113.1-143.8 153.7 26.2 31.4 8.7 124 126 A V - 0 0 63 -2,-0.3 -15,-0.1 -9,-0.1 -38,-0.1 -0.781 47.1-111.7 -84.2 124.9 26.1 27.7 9.6 125 127 A N - 0 0 17 -2,-0.5 2,-0.4 -17,-0.4 -22,-0.1 -0.195 23.4-141.4 -56.5 145.6 22.5 26.7 10.1 126 128 A V - 0 0 36 -55,-0.1 -39,-0.1 -3,-0.0 -1,-0.1 -0.871 20.4-170.4-106.3 145.6 21.2 25.7 13.5 127 129 A W - 0 0 41 -2,-0.4 3,-0.1 -24,-0.0 -24,-0.0 -0.969 23.6-109.4-136.0 148.1 18.8 22.8 13.9 128 130 A P - 0 0 13 0, 0.0 9,-0.1 0, 0.0 2,-0.1 -0.204 60.1 -68.9 -67.4 168.3 16.6 21.4 16.6 129 131 A D > - 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