==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ANTIBIOTIC BIOSYNTHESIS 11-APR-01 1HB4 . COMPND 2 MOLECULE: ISOPENICILLIN N SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: EMERICELLA NIDULANS; . AUTHOR J.M.OGLE,I.J.CLIFTON,P.J.RUTLEDGE,J.M.ELKINS,N.I.BURZLAFF, . 329 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14852.0 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 . 25 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 9.7 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 0 180 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 30.5 -14.2 47.6 -2.0 2 4 A V - 0 0 71 236,-0.0 236,-0.1 234,-0.0 234,-0.1 -0.916 360.0-135.3-107.5 121.7 -10.8 46.1 -2.8 3 5 A S - 0 0 56 -2,-0.5 236,-2.0 234,-0.3 2,-0.4 -0.372 24.3-107.4 -72.4 152.6 -10.2 45.0 -6.4 4 6 A K B -a 239 0A 125 234,-0.2 236,-0.2 1,-0.1 2,-0.1 -0.654 34.2-122.0 -82.1 134.9 -8.5 41.7 -7.2 5 7 A A - 0 0 0 234,-2.9 2,-0.8 -2,-0.4 236,-0.3 -0.483 24.1-110.1 -74.4 145.7 -5.0 42.0 -8.5 6 8 A N + 0 0 99 -2,-0.1 33,-0.4 234,-0.1 31,-0.3 -0.672 48.6 163.6 -78.5 106.3 -4.1 40.5 -11.9 7 9 A V - 0 0 8 -2,-0.8 33,-0.2 31,-0.1 234,-0.0 -0.850 24.1-152.5-128.5 92.0 -1.8 37.6 -11.0 8 10 A P - 0 0 56 0, 0.0 33,-2.8 0, 0.0 2,-0.6 -0.349 13.0-126.0 -66.5 151.8 -1.6 35.2 -13.9 9 11 A K E -f 41 0B 93 31,-0.2 2,-0.5 33,-0.1 33,-0.2 -0.886 29.9-166.2 -98.0 118.4 -0.9 31.5 -13.5 10 12 A I E -f 42 0B 0 31,-3.0 33,-2.6 -2,-0.6 2,-0.9 -0.954 20.0-135.2-111.5 123.7 2.1 30.6 -15.7 11 13 A D E -f 43 0B 65 -2,-0.5 33,-0.2 31,-0.2 31,-0.1 -0.664 24.7-179.0 -75.9 108.0 3.0 27.0 -16.5 12 14 A V > + 0 0 0 31,-2.1 3,-1.9 -2,-0.9 4,-0.3 0.437 48.9 107.7 -93.1 6.2 6.8 27.1 -16.0 13 15 A S G > + 0 0 53 30,-0.4 3,-2.0 1,-0.3 4,-0.3 0.848 69.2 62.8 -56.8 -35.7 7.4 23.5 -16.9 14 16 A P G > S+ 0 0 35 0, 0.0 3,-1.8 0, 0.0 5,-0.4 0.813 90.3 70.2 -60.4 -22.2 9.1 24.3 -20.3 15 17 A L G < S+ 0 0 1 -3,-1.9 -2,-0.2 1,-0.3 141,-0.1 0.637 93.9 55.5 -71.5 -9.7 11.9 26.1 -18.3 16 18 A F G < S+ 0 0 107 -3,-2.0 -1,-0.3 -4,-0.3 -3,-0.1 0.515 109.2 56.0 -92.8 -8.5 13.1 22.7 -17.1 17 19 A G S < S- 0 0 36 -3,-1.8 6,-0.0 -4,-0.3 0, 0.0 -0.215 87.5-104.1-111.8-161.2 13.5 21.3 -20.6 18 20 A D S S+ 0 0 142 -2,-0.1 2,-1.2 4,-0.0 3,-0.1 0.154 71.8 116.4-119.1 22.1 15.1 22.0 -24.0 19 21 A D > - 0 0 93 -5,-0.4 4,-2.2 1,-0.2 5,-0.1 -0.768 43.9-171.8 -89.8 94.9 12.3 23.3 -26.1 20 22 A Q H > S+ 0 0 105 -2,-1.2 4,-2.0 1,-0.2 -1,-0.2 0.863 80.6 49.8 -59.6 -42.6 13.7 26.8 -26.8 21 23 A A H > S+ 0 0 54 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.927 110.5 51.1 -62.5 -42.4 10.6 28.2 -28.5 22 24 A A H > S+ 0 0 14 1,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.896 108.7 52.5 -59.5 -41.9 8.4 26.9 -25.6 23 25 A K H X S+ 0 0 5 -4,-2.2 4,-2.6 1,-0.2 -1,-0.2 0.893 105.7 54.1 -64.6 -37.7 10.7 28.6 -23.2 24 26 A M H X S+ 0 0 106 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.889 105.6 53.0 -63.5 -36.5 10.4 31.9 -25.1 25 27 A R H X S+ 0 0 153 -4,-1.9 4,-1.3 2,-0.2 -1,-0.2 0.874 110.8 46.9 -67.8 -32.0 6.6 31.8 -24.8 26 28 A V H X S+ 0 0 4 -4,-1.8 4,-2.2 1,-0.2 3,-0.2 0.925 109.1 55.0 -70.0 -42.6 7.0 31.3 -21.0 27 29 A A H X S+ 0 0 2 -4,-2.6 4,-2.9 1,-0.2 -2,-0.2 0.882 104.3 54.4 -56.0 -40.4 9.5 34.2 -20.9 28 30 A Q H X S+ 0 0 115 -4,-2.1 4,-2.6 1,-0.2 -1,-0.2 0.901 107.2 50.2 -62.1 -39.7 6.9 36.4 -22.6 29 31 A Q H X S+ 0 0 70 -4,-1.3 4,-2.5 -3,-0.2 -2,-0.2 0.883 111.1 48.8 -65.0 -38.8 4.4 35.6 -19.9 30 32 A I H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 -2,-0.2 0.928 110.8 51.4 -65.3 -41.7 7.0 36.5 -17.2 31 33 A D H X S+ 0 0 16 -4,-2.9 4,-1.8 1,-0.2 -2,-0.2 0.945 111.0 47.6 -58.7 -47.7 7.7 39.7 -19.1 32 34 A A H X S+ 0 0 41 -4,-2.6 4,-1.0 1,-0.2 -1,-0.2 0.923 114.0 45.6 -61.0 -47.8 4.1 40.7 -19.1 33 35 A A H ><>S+ 0 0 4 -4,-2.5 5,-2.5 1,-0.2 3,-0.6 0.907 112.0 51.9 -64.0 -38.3 3.5 39.9 -15.5 34 36 A S H 3<5S+ 0 0 7 -4,-2.8 230,-0.5 1,-0.3 -1,-0.2 0.793 112.1 46.2 -68.5 -28.3 6.6 41.7 -14.4 35 37 A R H 3<5S+ 0 0 151 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.611 118.8 43.9 -87.5 -12.2 5.6 44.8 -16.4 36 38 A D T <<5S- 0 0 99 -4,-1.0 -3,-0.1 -3,-0.6 -2,-0.1 0.618 135.2 -21.4 -98.3-108.6 2.0 44.7 -14.9 37 39 A T T 5S- 0 0 10 -31,-0.3 -3,-0.2 2,-0.2 -4,-0.1 0.710 81.9-122.0 -78.0 -21.9 1.4 44.0 -11.2 38 40 A G S + 0 0 96 -2,-0.4 4,-1.9 1,-0.2 5,-0.1 -0.625 36.8 169.6 -81.3 89.2 5.5 18.6 -3.5 49 51 A V H > S+ 0 0 14 -2,-1.6 4,-2.4 2,-0.2 -1,-0.2 0.772 70.7 60.5 -77.2 -25.3 4.0 21.6 -1.6 50 52 A Q H > S+ 0 0 127 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.947 108.8 44.7 -66.8 -41.6 1.5 19.5 0.4 51 53 A R H > S+ 0 0 118 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.916 110.8 54.1 -68.0 -40.6 4.4 17.5 1.9 52 54 A L H X S+ 0 0 1 -4,-1.9 4,-2.5 1,-0.2 5,-0.2 0.957 111.1 46.7 -54.7 -47.0 6.3 20.7 2.5 53 55 A S H X S+ 0 0 29 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.914 112.2 49.7 -65.3 -36.4 3.3 22.1 4.4 54 56 A Q H X S+ 0 0 67 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.918 112.8 45.4 -69.0 -43.9 2.8 18.9 6.4 55 57 A K H X S+ 0 0 65 -4,-2.8 4,-1.8 2,-0.2 -1,-0.2 0.900 114.3 49.4 -66.9 -38.4 6.5 18.7 7.4 56 58 A T H X S+ 0 0 2 -4,-2.5 4,-2.6 -5,-0.3 5,-0.2 0.912 110.2 51.1 -67.0 -39.0 6.5 22.4 8.3 57 59 A K H X S+ 0 0 107 -4,-2.4 4,-2.5 -5,-0.2 -2,-0.2 0.936 107.0 53.8 -63.2 -44.2 3.3 22.0 10.4 58 60 A E H X S+ 0 0 94 -4,-2.4 4,-0.6 1,-0.2 -1,-0.2 0.911 112.3 45.6 -58.6 -40.9 4.8 19.1 12.3 59 61 A F H >X S+ 0 0 3 -4,-1.8 4,-2.1 1,-0.2 3,-1.0 0.945 113.0 47.1 -64.7 -54.1 7.8 21.3 13.2 60 62 A H H 3< S+ 0 0 5 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.848 114.0 47.2 -61.8 -34.6 5.9 24.4 14.2 61 63 A M H 3< S+ 0 0 98 -4,-2.5 -1,-0.3 -5,-0.2 -2,-0.2 0.546 117.3 41.5 -87.8 -5.4 3.4 22.6 16.4 62 64 A S H << S+ 0 0 57 -3,-1.0 -2,-0.2 -4,-0.6 -1,-0.2 0.648 84.0 104.9-111.9 -21.3 6.0 20.5 18.2 63 65 A I < - 0 0 12 -4,-2.1 70,-0.0 -5,-0.1 -4,-0.0 -0.320 61.6-144.8 -62.6 140.1 8.8 22.9 18.9 64 66 A T > - 0 0 51 1,-0.1 4,-2.2 0, 0.0 5,-0.2 -0.689 24.0-107.3-104.3 163.3 8.9 24.0 22.5 65 67 A P H > S+ 0 0 94 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.873 120.2 55.9 -56.1 -37.4 9.7 27.3 24.3 66 68 A E H > S+ 0 0 126 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.952 108.4 46.9 -60.4 -46.3 13.0 25.7 25.5 67 69 A E H > S+ 0 0 12 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.874 106.9 58.2 -64.4 -38.9 14.0 24.8 21.9 68 70 A K H X S+ 0 0 30 -4,-2.2 4,-0.8 2,-0.2 3,-0.3 0.936 108.3 44.7 -59.5 -42.7 13.1 28.3 20.7 69 71 A W H >< S+ 0 0 133 -4,-2.0 3,-0.8 1,-0.2 -1,-0.2 0.933 112.1 53.4 -65.9 -39.0 15.5 30.0 23.1 70 72 A D H 3< S+ 0 0 105 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.752 118.8 34.8 -69.7 -19.7 18.2 27.4 22.3 71 73 A L H 3< S+ 0 0 12 -4,-1.6 17,-2.3 -3,-0.3 -1,-0.3 0.371 92.0 133.3-108.5 -0.1 17.8 28.1 18.5 72 74 A A B << -h 88 0B 0 -3,-0.8 17,-0.2 -4,-0.8 11,-0.1 -0.178 54.6-120.2 -64.5 141.8 17.1 31.9 18.8 73 75 A I >> - 0 0 2 15,-2.2 3,-1.9 12,-0.1 4,-1.9 -0.259 39.6 -93.6 -68.1 166.5 18.8 34.6 16.7 74 76 A R T 34 S+ 0 0 110 9,-3.0 10,-0.1 6,-0.4 6,-0.1 0.792 120.1 68.3 -54.8 -32.2 20.8 37.3 18.4 75 77 A A T 34 S+ 0 0 62 8,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.796 116.2 26.6 -61.6 -28.0 17.8 39.7 18.6 76 78 A Y T <4 S+ 0 0 45 -3,-1.9 2,-0.4 1,-0.2 -2,-0.2 0.633 129.4 38.5-108.0 -20.2 16.2 37.4 21.1 77 79 A N >< - 0 0 23 -4,-1.9 3,-1.9 3,-0.1 -1,-0.2 -0.885 58.2-163.9-139.6 107.4 19.2 35.7 22.7 78 80 A K T 3 S+ 0 0 179 -2,-0.4 3,-0.4 1,-0.3 -1,-0.1 0.674 87.3 70.3 -64.1 -17.5 22.4 37.7 23.4 79 81 A E T 3 S+ 0 0 170 1,-0.2 2,-0.5 2,-0.1 -1,-0.3 0.647 89.8 66.1 -70.7 -19.5 24.4 34.4 23.8 80 82 A H X + 0 0 38 -3,-1.9 3,-1.9 1,-0.2 -6,-0.4 -0.407 55.2 154.2-105.9 62.1 24.1 33.8 20.0 81 83 A Q T 3 S+ 0 0 98 -2,-0.5 -1,-0.2 -3,-0.4 -2,-0.1 0.738 71.3 57.4 -63.2 -23.2 26.1 36.6 18.5 82 84 A D T 3 S+ 0 0 131 -3,-0.2 2,-1.2 1,-0.1 3,-0.3 0.567 88.7 85.3 -80.5 -13.0 26.9 34.7 15.3 83 85 A Q < + 0 0 21 -3,-1.9 -9,-3.0 1,-0.2 -8,-0.3 -0.704 40.1 134.5 -95.8 90.3 23.2 34.2 14.6 84 86 A V S S+ 0 0 74 -2,-1.2 -1,-0.2 -11,-0.2 -9,-0.2 0.866 86.3 9.2 -95.6 -44.2 22.0 37.2 12.7 85 87 A R S S+ 0 0 16 -3,-0.3 2,-0.4 1,-0.1 17,-0.1 0.846 115.4 68.4-101.4 -50.0 20.0 35.5 10.0 86 88 A A S S+ 0 0 0 -4,-0.2 2,-0.3 15,-0.1 17,-0.2 -0.676 80.4 37.6 -88.3 134.0 19.7 31.8 10.8 87 89 A G E S- I 0 102B 0 15,-2.1 15,-2.6 -2,-0.4 2,-0.3 -0.901 91.6 -21.9 134.7-161.8 17.7 30.4 13.6 88 90 A Y E -hI 72 101B 1 -17,-2.3 -15,-2.2 -2,-0.3 2,-0.6 -0.651 39.4-159.6 -93.7 135.4 14.4 31.0 15.5 89 91 A Y E - I 0 100B 27 11,-3.0 11,-2.0 -2,-0.3 2,-0.1 -0.951 27.5-141.5-111.4 102.1 12.6 34.3 15.6 90 92 A L - 0 0 16 -2,-0.6 2,-0.1 9,-0.2 8,-0.1 -0.376 1.8-129.6 -74.0 154.0 10.3 34.2 18.6 91 93 A S - 0 0 28 6,-0.1 6,-0.2 -2,-0.1 8,-0.1 -0.418 14.7-140.6 -84.2 167.6 6.8 35.5 19.1 92 94 A I B >> -O 96 0C 80 4,-2.5 4,-3.2 -2,-0.1 3,-3.0 -0.861 23.1-129.4-133.4 92.2 6.0 37.7 22.1 93 95 A P T 34 S+ 0 0 118 0, 0.0 4,-0.1 0, 0.0 0, 0.0 -0.172 93.8 17.5 -48.6 131.7 2.6 36.8 23.4 94 96 A G T 34 S+ 0 0 47 1,-0.1 102,-0.3 100,-0.0 103,-0.1 0.251 136.4 40.0 87.0 -8.4 0.4 39.8 23.8 95 97 A K T <4 S+ 0 0 136 -3,-3.0 2,-0.4 1,-0.3 -1,-0.1 0.615 115.4 27.1-135.5 -41.9 2.7 41.9 21.5 96 98 A K B < -O 92 0C 28 -4,-3.2 -4,-2.5 1,-0.1 -1,-0.3 -0.957 52.9-176.1-136.7 119.6 4.0 40.0 18.5 97 99 A A + 0 0 9 -2,-0.4 -1,-0.1 100,-0.2 -6,-0.1 0.885 56.1 82.4 -86.4 -43.4 2.1 37.1 16.9 98 100 A V + 0 0 27 99,-0.1 2,-0.3 110,-0.1 89,-0.2 -0.294 49.4 175.3 -67.0 147.4 4.3 35.9 14.1 99 101 A E E + J 0 186B 10 87,-1.8 87,-3.1 -8,-0.1 2,-0.3 -0.976 6.3 170.9-144.9 156.8 7.2 33.5 14.7 100 102 A S E -IJ 89 185B 4 -11,-2.0 -11,-3.0 -2,-0.3 2,-0.4 -0.977 29.8-130.7-161.2 170.5 9.5 31.7 12.3 101 103 A F E -IJ 88 184B 0 83,-1.5 83,-3.1 -2,-0.3 2,-0.4 -0.995 24.3-164.6-132.5 123.4 12.6 29.7 11.6 102 104 A C E +IJ 87 183B 4 -15,-2.6 -15,-2.1 -2,-0.4 2,-0.3 -0.907 8.0 178.9-113.2 139.3 15.2 30.8 9.0 103 105 A Y E - 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