==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 01-JUN-04 1W06 . COMPND 2 MOLECULE: ISOPENICILLIN N SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: EMERICELLA NIDULANS; . AUTHOR A.J.LONG,I.J.CLIFTON,P.J.RUTLEDGE . 329 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15038.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 216 65.7 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 . 54 16.4 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 . 23 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 81 24.6 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 0 1 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 . 1 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 0 179 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 57.4 -14.6 47.1 -2.2 2 4 A V - 0 0 67 237,-0.0 236,-0.1 234,-0.0 2,-0.1 -0.495 360.0-153.2-160.5 108.9 -11.0 46.0 -2.4 3 5 A S - 0 0 71 234,-0.2 236,-2.1 -2,-0.1 2,-0.2 -0.265 18.0 -94.7 -85.6 164.5 -10.7 44.3 -5.7 4 6 A K B -a 239 0A 133 234,-0.2 236,-0.2 -2,-0.1 2,-0.2 -0.548 32.6-124.5 -83.7 144.1 -8.4 41.6 -6.8 5 7 A A - 0 0 0 234,-3.0 2,-0.8 -2,-0.2 236,-0.3 -0.503 31.6-102.0 -79.8 154.3 -5.1 42.2 -8.6 6 8 A N + 0 0 108 -2,-0.2 31,-0.3 234,-0.1 33,-0.3 -0.703 50.5 164.7 -80.0 107.3 -4.3 40.6 -11.9 7 9 A V - 0 0 5 -2,-0.8 33,-0.2 31,-0.1 234,-0.0 -0.860 23.1-151.1-128.5 97.6 -2.0 37.8 -11.1 8 10 A P - 0 0 47 0, 0.0 33,-2.8 0, 0.0 2,-0.6 -0.295 11.5-128.3 -67.8 151.7 -1.6 35.3 -13.9 9 11 A K E -f 41 0B 98 31,-0.2 2,-0.5 33,-0.1 33,-0.2 -0.912 28.6-167.2 -98.3 120.9 -0.9 31.6 -13.6 10 12 A I E -f 42 0B 1 31,-2.9 33,-2.4 -2,-0.6 2,-0.8 -0.956 20.8-133.7-115.1 126.4 2.1 30.7 -15.8 11 13 A D E -f 43 0B 69 -2,-0.5 33,-0.2 31,-0.2 31,-0.1 -0.695 25.5-179.7 -77.7 110.2 3.1 27.0 -16.7 12 14 A V > + 0 0 1 31,-2.2 3,-2.1 -2,-0.8 4,-0.3 0.426 47.9 108.1 -95.3 0.7 6.8 27.1 -16.1 13 15 A S G > + 0 0 52 30,-0.4 3,-1.8 1,-0.3 4,-0.2 0.822 69.6 63.1 -51.8 -35.7 7.5 23.5 -17.0 14 16 A P G > S+ 0 0 35 0, 0.0 3,-1.8 0, 0.0 5,-0.3 0.779 89.1 71.5 -61.7 -23.3 9.2 24.3 -20.4 15 17 A L G < S+ 0 0 3 -3,-2.1 -2,-0.2 1,-0.3 141,-0.1 0.646 93.9 54.9 -67.3 -13.3 12.0 26.2 -18.4 16 18 A F G < S+ 0 0 109 -3,-1.8 -1,-0.3 -4,-0.3 -3,-0.1 0.495 109.1 56.5 -92.4 -5.0 13.2 22.8 -17.3 17 19 A G S < S- 0 0 31 -3,-1.8 6,-0.0 -4,-0.2 0, 0.0 -0.210 86.5-101.9-116.9-159.1 13.6 21.4 -20.8 18 20 A D S S+ 0 0 145 -2,-0.1 2,-1.1 4,-0.0 -3,-0.1 0.143 73.1 112.9-120.1 15.5 15.2 21.9 -24.2 19 21 A D > - 0 0 93 -5,-0.3 4,-1.9 1,-0.2 5,-0.2 -0.775 44.0-173.0 -89.6 95.3 12.4 23.4 -26.4 20 22 A Q H > S+ 0 0 104 -2,-1.1 4,-1.9 1,-0.2 -1,-0.2 0.853 79.9 51.8 -61.5 -39.4 13.8 26.9 -27.0 21 23 A A H > S+ 0 0 53 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.918 109.9 50.9 -65.5 -36.4 10.7 28.3 -28.8 22 24 A A H > S+ 0 0 14 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.871 107.0 53.7 -67.6 -40.0 8.5 27.1 -25.9 23 25 A K H X S+ 0 0 3 -4,-1.9 4,-2.8 2,-0.2 -1,-0.2 0.884 105.6 54.5 -59.2 -40.9 10.8 28.8 -23.4 24 26 A M H X S+ 0 0 106 -4,-1.9 4,-2.1 1,-0.2 -2,-0.2 0.900 105.0 53.1 -62.4 -37.6 10.4 32.1 -25.3 25 27 A R H X S+ 0 0 150 -4,-1.8 4,-1.0 2,-0.2 -1,-0.2 0.841 111.2 46.3 -67.8 -31.6 6.7 31.8 -25.0 26 28 A V H X S+ 0 0 5 -4,-1.4 4,-2.1 2,-0.2 3,-0.4 0.925 109.2 54.9 -69.1 -45.1 7.0 31.4 -21.2 27 29 A A H X S+ 0 0 3 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.873 103.2 56.7 -55.4 -38.8 9.5 34.3 -21.1 28 30 A Q H X S+ 0 0 118 -4,-2.1 4,-2.4 1,-0.2 -1,-0.2 0.882 107.2 48.4 -59.3 -43.5 6.9 36.5 -22.8 29 31 A Q H X S+ 0 0 74 -4,-1.0 4,-2.3 -3,-0.4 -1,-0.2 0.854 109.9 51.0 -63.7 -39.4 4.4 35.8 -20.1 30 32 A I H X S+ 0 0 0 -4,-2.1 4,-2.7 2,-0.2 -2,-0.2 0.922 110.7 50.7 -64.4 -44.5 7.0 36.6 -17.4 31 33 A D H X S+ 0 0 17 -4,-2.6 4,-1.6 1,-0.2 -2,-0.2 0.950 110.9 48.3 -56.7 -47.3 7.7 39.9 -19.2 32 34 A A H X S+ 0 0 41 -4,-2.4 4,-0.6 1,-0.2 -1,-0.2 0.921 113.7 45.4 -63.0 -47.6 4.0 40.8 -19.3 33 35 A A H ><>S+ 0 0 5 -4,-2.3 5,-2.3 1,-0.2 3,-0.9 0.899 111.1 52.8 -61.1 -41.2 3.4 40.0 -15.6 34 36 A S H 3<5S+ 0 0 5 -4,-2.7 230,-0.5 1,-0.3 -1,-0.2 0.749 110.8 48.2 -68.8 -29.8 6.6 41.9 -14.5 35 37 A R H 3<5S+ 0 0 148 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.494 117.1 42.9 -85.3 -11.3 5.4 45.0 -16.5 36 38 A D T <<5S- 0 0 96 -3,-0.9 -3,-0.1 -4,-0.6 -2,-0.1 0.523 135.6 -20.9-101.2-109.4 1.9 44.9 -15.0 37 39 A T T 5S- 0 0 16 -31,-0.3 -3,-0.2 2,-0.2 -4,-0.1 0.695 81.6-121.9 -75.9 -22.9 1.4 44.2 -11.3 38 40 A G S + 0 0 98 -2,-0.4 4,-1.8 1,-0.2 5,-0.1 -0.584 36.5 169.2 -81.9 86.0 5.7 18.6 -3.5 49 51 A V H > + 0 0 15 -2,-1.7 4,-2.4 1,-0.2 -1,-0.2 0.784 69.0 61.1 -73.3 -25.6 4.2 21.6 -1.6 50 52 A Q H > S+ 0 0 129 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.916 107.9 45.4 -64.8 -42.6 1.7 19.6 0.4 51 53 A R H > S+ 0 0 118 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.909 109.6 54.9 -65.6 -45.2 4.5 17.6 2.0 52 54 A L H X S+ 0 0 2 -4,-1.8 4,-2.3 1,-0.2 -2,-0.2 0.946 110.2 47.0 -49.3 -49.3 6.5 20.8 2.6 53 55 A S H X S+ 0 0 29 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.902 112.3 49.6 -63.7 -39.3 3.5 22.2 4.4 54 56 A Q H X S+ 0 0 64 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.918 112.2 45.9 -66.7 -46.6 3.0 19.0 6.5 55 57 A K H X S+ 0 0 68 -4,-2.8 4,-1.8 2,-0.2 -1,-0.2 0.877 113.9 50.2 -63.3 -40.1 6.7 18.8 7.6 56 58 A T H X S+ 0 0 2 -4,-2.3 4,-2.8 -5,-0.3 -2,-0.2 0.903 109.6 50.4 -67.9 -43.2 6.7 22.5 8.4 57 59 A K H X S+ 0 0 103 -4,-2.5 4,-2.6 2,-0.2 5,-0.3 0.936 108.0 53.8 -57.5 -46.5 3.5 22.2 10.5 58 60 A E H X S+ 0 0 96 -4,-2.3 4,-0.9 1,-0.2 -1,-0.2 0.902 112.2 44.9 -57.6 -42.0 5.0 19.2 12.4 59 61 A F H >X S+ 0 0 4 -4,-1.8 4,-1.9 1,-0.2 3,-0.6 0.952 113.5 47.6 -64.3 -52.9 8.0 21.4 13.3 60 62 A H H 3< S+ 0 0 7 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.862 113.7 46.5 -62.4 -38.6 6.1 24.5 14.3 61 63 A M H 3< S+ 0 0 112 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.681 116.8 43.1 -82.1 -13.8 3.6 22.7 16.5 62 64 A S H << S+ 0 0 59 -4,-0.9 -2,-0.2 -3,-0.6 -1,-0.2 0.678 82.5 105.0-105.9 -18.5 6.2 20.6 18.4 63 65 A I < - 0 0 12 -4,-1.9 70,-0.0 -5,-0.1 -4,-0.0 -0.374 60.5-145.5 -63.1 139.7 9.1 23.0 19.1 64 66 A T > - 0 0 54 1,-0.1 4,-2.2 -2,-0.0 3,-0.2 -0.637 24.6-106.3-103.8 163.6 9.2 24.0 22.8 65 67 A P H > S+ 0 0 95 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.878 119.9 56.3 -57.6 -34.7 10.2 27.3 24.5 66 68 A E H > S+ 0 0 130 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.946 108.5 46.5 -63.2 -45.5 13.4 25.7 25.7 67 69 A E H > S+ 0 0 14 1,-0.2 4,-1.5 -3,-0.2 -1,-0.2 0.867 108.0 57.4 -64.2 -39.3 14.4 24.8 22.1 68 70 A K H X S+ 0 0 32 -4,-2.2 4,-0.7 2,-0.2 20,-0.3 0.912 108.0 45.4 -59.0 -43.2 13.5 28.3 20.8 69 71 A W H >< S+ 0 0 134 -4,-2.1 3,-0.9 1,-0.2 -1,-0.2 0.916 110.9 54.9 -66.7 -37.2 15.9 30.0 23.2 70 72 A D H 3< S+ 0 0 106 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.789 117.5 35.2 -70.1 -22.0 18.6 27.5 22.3 71 73 A L H 3< S+ 0 0 11 -4,-1.5 17,-2.1 -3,-0.3 -1,-0.3 0.388 90.9 134.1-104.8 3.4 18.2 28.3 18.6 72 74 A A B << -h 88 0B 0 -3,-0.9 17,-0.2 -4,-0.7 11,-0.1 -0.181 54.9-121.1 -69.9 143.0 17.4 32.0 18.9 73 75 A I >> - 0 0 2 15,-2.0 3,-2.1 12,-0.1 4,-1.5 -0.281 38.5 -96.5 -68.7 164.9 19.1 34.7 16.8 74 76 A R T 34 S+ 0 0 110 9,-2.9 10,-0.1 6,-0.4 6,-0.1 0.754 119.6 70.3 -62.1 -24.1 21.1 37.4 18.6 75 77 A A T 34 S+ 0 0 59 8,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.778 116.0 26.5 -61.3 -24.8 18.2 39.9 18.6 76 78 A Y T <4 S+ 0 0 45 -3,-2.1 2,-0.4 1,-0.2 -2,-0.2 0.553 129.4 39.5-111.0 -15.7 16.5 37.6 21.2 77 79 A N >< - 0 0 24 -4,-1.5 3,-1.7 3,-0.1 -1,-0.2 -0.885 60.0-162.8-145.1 107.6 19.6 35.9 22.8 78 80 A K T 3 S+ 0 0 182 -2,-0.4 3,-0.3 1,-0.3 -4,-0.1 0.620 88.1 66.9 -63.8 -21.5 22.8 37.9 23.5 79 81 A E T 3 S+ 0 0 168 1,-0.2 2,-0.5 2,-0.1 -1,-0.3 0.558 89.7 68.9 -76.5 -9.5 24.9 34.8 23.9 80 82 A H X + 0 0 38 -3,-1.7 3,-1.5 1,-0.2 -6,-0.4 -0.420 56.3 154.4-107.7 59.0 24.4 34.0 20.2 81 83 A Q T 3 + 0 0 99 -2,-0.5 -1,-0.2 -3,-0.3 -2,-0.1 0.757 68.8 56.2 -67.2 -25.1 26.5 36.8 18.6 82 84 A D T 3 S+ 0 0 134 -3,-0.2 2,-1.4 1,-0.1 3,-0.3 0.656 88.5 86.3 -77.0 -17.3 27.3 35.0 15.3 83 85 A Q < + 0 0 22 -3,-1.5 -9,-2.9 1,-0.2 -8,-0.3 -0.626 39.2 136.9 -89.5 88.4 23.5 34.4 14.6 84 86 A V S S+ 0 0 71 -2,-1.4 -1,-0.2 -11,-0.2 -9,-0.2 0.891 85.5 8.3 -91.5 -45.9 22.3 37.4 12.8 85 87 A R S S+ 0 0 16 -3,-0.3 2,-0.4 1,-0.1 17,-0.1 0.837 113.9 69.4-102.0 -45.5 20.3 35.7 10.1 86 88 A A S S+ 0 0 1 38,-0.1 2,-0.3 15,-0.1 17,-0.2 -0.704 80.6 41.6 -91.0 132.7 20.0 31.9 10.8 87 89 A G E S- I 0 102B 0 15,-1.8 15,-2.6 -2,-0.4 2,-0.4 -0.895 90.8 -26.3 139.4-161.0 18.0 30.6 13.7 88 90 A Y E -hI 72 101B 0 -17,-2.1 -15,-2.0 -2,-0.3 2,-0.6 -0.710 38.0-158.0 -96.1 135.7 14.7 31.1 15.6 89 91 A Y E - I 0 100B 26 11,-3.0 11,-2.0 -2,-0.4 2,-0.1 -0.951 27.9-142.1-108.7 104.3 12.8 34.5 15.6 90 92 A L - 0 0 18 -2,-0.6 2,-0.2 9,-0.2 8,-0.1 -0.355 2.2-127.6 -77.0 151.9 10.6 34.3 18.7 91 93 A S - 0 0 27 6,-0.1 6,-0.2 -2,-0.1 8,-0.1 -0.486 14.8-140.5 -79.4 165.4 7.0 35.6 19.2 92 94 A I B >> -O 96 0C 80 4,-2.4 4,-3.0 -2,-0.2 3,-2.8 -0.905 25.1-128.5-129.6 94.7 6.3 37.8 22.2 93 95 A P T 34 S+ 0 0 118 0, 0.0 4,-0.1 0, 0.0 0, 0.0 -0.210 92.8 17.0 -51.7 131.5 2.9 36.8 23.5 94 96 A G T 34 S+ 0 0 45 1,-0.1 102,-0.3 100,-0.0 103,-0.1 0.270 135.6 41.9 90.9 -10.9 0.6 39.8 23.9 95 97 A K T <4 S+ 0 0 134 -3,-2.8 2,-0.4 1,-0.3 -1,-0.1 0.606 115.8 25.1-134.4 -40.2 2.8 41.9 21.6 96 98 A K B < -O 92 0C 30 -4,-3.0 -4,-2.4 1,-0.1 -1,-0.3 -0.944 54.2-174.9-138.4 117.0 4.2 40.1 18.5 97 99 A A + 0 0 12 -2,-0.4 -6,-0.1 100,-0.2 -1,-0.1 0.885 55.9 83.6 -82.7 -42.5 2.3 37.1 17.1 98 100 A V + 0 0 24 99,-0.1 2,-0.3 89,-0.1 89,-0.2 -0.289 49.5 177.1 -68.6 146.4 4.5 35.9 14.3 99 101 A E E + J 0 186B 9 87,-1.7 87,-3.1 -8,-0.1 2,-0.3 -0.970 5.8 174.0-143.4 155.8 7.5 33.5 14.8 100 102 A S E -IJ 89 185B 2 -11,-2.0 -11,-3.0 -2,-0.3 2,-0.4 -0.974 27.8-133.2-159.9 166.9 9.8 31.9 12.3 101 103 A F E -IJ 88 184B 0 83,-1.3 83,-2.9 -2,-0.3 2,-0.4 -0.995 23.3-164.5-130.3 124.2 12.9 29.8 11.6 102 104 A C E +IJ 87 183B 5 -15,-2.6 -15,-1.8 -2,-0.4 2,-0.3 -0.911 8.4 177.4-112.1 135.7 15.5 30.9 9.0 103 105 A Y E - 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0 0 163 -4,-0.6 -3,-0.2 -3,-0.5 -2,-0.1 0.815 37.2-178.8 64.0 36.5 34.1 35.7 8.7 119 121 A T > < - 0 0 18 -5,-1.8 3,-1.5 1,-0.1 -1,-0.2 -0.395 33.1 -99.6 -65.3 132.5 32.6 37.5 5.7 120 122 A P T 3 S+ 0 0 60 0, 0.0 -1,-0.1 0, 0.0 196,-0.1 -0.153 102.9 24.7 -53.5 145.5 29.3 39.3 6.6 121 123 A T T 3 S+ 0 0 20 1,-0.2 2,-0.5 -3,-0.1 -2,-0.1 0.259 97.0 104.5 79.8 -5.1 25.9 37.6 5.8 122 124 A H < + 0 0 17 -3,-1.5 2,-0.3 -8,-0.2 -1,-0.2 -0.901 42.8 157.3-102.6 132.7 27.4 34.1 5.8 123 125 A E - 0 0 19 -2,-0.5 2,-0.5 -18,-0.1 -15,-0.1 -0.970 43.8-109.6-145.7 157.9 26.7 31.8 8.8 124 126 A V - 0 0 61 -2,-0.3 -15,-0.1 -38,-0.1 -38,-0.1 -0.783 46.7-110.4 -86.9 128.0 26.6 28.1 9.7 125 127 A N - 0 0 19 -2,-0.5 2,-0.4 -17,-0.4 -22,-0.1 -0.230 23.4-142.7 -59.6 149.0 23.0 26.9 10.2 126 128 A V - 0 0 39 -55,-0.1 -39,-0.1 0, 0.0 -55,-0.1 -0.891 19.3-171.5-111.2 142.4 21.7 25.9 13.6 127 129 A W - 0 0 43 -2,-0.4 3,-0.1 -24,-0.0 -24,-0.0 -0.957 23.5-110.6-134.9 150.4 19.3 22.9 13.9 128 130 A P - 0 0 17 0, 0.0 9,-0.1 0, 0.0 2,-0.1 -0.264 58.6 -67.9 -73.1 166.4 17.2 21.4 16.7 129 131 A D >> - 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