==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 13-JUN-06 2IVI . COMPND 2 MOLECULE: ISOPENICILLIN N SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: EMERICELLA NIDULANS; . AUTHOR J.M.ELKINS,A.R.HOWARD-JONES,I.J.CLIFTON,P.L.ROACH, . 329 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14606.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 219 66.6 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 . 28 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 10.0 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 . 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 B S 0 0 173 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 165.3 -14.2 46.4 -1.6 2 4 B V - 0 0 64 234,-0.0 236,-0.1 1,-0.0 2,-0.1 -0.869 360.0-118.6-101.7 136.6 -10.7 46.0 -2.8 3 5 B S - 0 0 79 -2,-0.4 236,-2.2 234,-0.4 2,-0.4 -0.390 28.5-106.4 -72.0 152.1 -10.1 44.9 -6.4 4 6 B K B -a 239 0A 100 234,-0.2 2,-0.2 -2,-0.1 236,-0.2 -0.659 34.0-123.7 -78.5 130.1 -8.4 41.6 -7.3 5 7 B A - 0 0 6 234,-2.9 2,-0.9 -2,-0.4 236,-0.3 -0.493 24.4-109.9 -69.2 142.5 -4.9 41.9 -8.6 6 8 B N + 0 0 102 -2,-0.2 33,-0.4 234,-0.1 31,-0.4 -0.649 50.0 162.4 -73.4 107.5 -4.0 40.4 -12.0 7 9 B V - 0 0 21 -2,-0.9 33,-0.2 31,-0.1 -1,-0.0 -0.841 24.0-154.1-130.3 91.5 -1.8 37.5 -11.0 8 10 B P - 0 0 43 0, 0.0 33,-2.9 0, 0.0 2,-0.6 -0.299 14.2-124.2 -69.7 155.0 -1.6 35.1 -13.9 9 11 B K E -f 41 0B 113 31,-0.2 2,-0.5 33,-0.1 33,-0.2 -0.881 29.5-165.9 -97.0 120.5 -0.9 31.4 -13.6 10 12 B I E -f 42 0B 0 31,-3.1 33,-2.6 -2,-0.6 2,-0.9 -0.955 19.9-135.7-114.2 121.4 2.2 30.5 -15.7 11 13 B D E -f 43 0B 66 -2,-0.5 33,-0.2 31,-0.2 31,-0.1 -0.684 25.3-179.1 -73.2 107.8 3.0 26.9 -16.5 12 14 B V > + 0 0 0 31,-2.2 3,-1.9 -2,-0.9 4,-0.3 0.402 48.5 107.5 -93.5 3.2 6.8 27.0 -15.9 13 15 B S G > + 0 0 51 30,-0.4 3,-2.0 1,-0.3 4,-0.3 0.843 69.5 63.2 -56.7 -34.6 7.4 23.4 -16.9 14 16 B P G > S+ 0 0 34 0, 0.0 3,-1.7 0, 0.0 5,-0.4 0.801 89.4 70.6 -60.5 -22.7 9.1 24.2 -20.2 15 17 B L G < S+ 0 0 1 -3,-1.9 -2,-0.2 1,-0.3 141,-0.1 0.651 94.4 55.2 -68.9 -13.5 11.9 26.0 -18.3 16 18 B F G < S+ 0 0 108 -3,-2.0 -1,-0.3 -4,-0.3 -3,-0.1 0.522 109.2 56.5 -88.6 -7.0 13.1 22.6 -17.0 17 19 B G S < S- 0 0 30 -3,-1.7 6,-0.0 -4,-0.3 0, 0.0 -0.171 87.1-103.5-116.3-160.6 13.4 21.3 -20.6 18 20 B D S S+ 0 0 147 -2,-0.1 2,-1.1 5,-0.0 3,-0.1 0.086 73.0 114.6-122.2 19.7 15.1 21.9 -24.0 19 21 B D > - 0 0 93 -5,-0.4 4,-2.2 1,-0.2 5,-0.2 -0.795 43.8-173.3 -92.2 95.7 12.2 23.3 -26.1 20 22 B Q H > S+ 0 0 102 -2,-1.1 4,-2.1 1,-0.2 -1,-0.2 0.873 80.0 51.8 -65.3 -37.6 13.7 26.7 -26.7 21 23 B A H > S+ 0 0 52 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.920 109.9 49.4 -62.8 -43.9 10.6 28.1 -28.4 22 24 B A H > S+ 0 0 15 1,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.887 108.8 53.6 -63.2 -39.3 8.4 26.9 -25.6 23 25 B K H X S+ 0 0 2 -4,-2.2 4,-2.7 1,-0.2 -1,-0.2 0.885 105.8 53.2 -63.1 -38.8 10.8 28.6 -23.1 24 26 B M H X S+ 0 0 105 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.899 106.1 53.0 -61.8 -40.0 10.5 31.9 -25.0 25 27 B R H X S+ 0 0 147 -4,-1.9 4,-1.2 2,-0.2 -1,-0.2 0.861 110.6 47.2 -65.3 -34.1 6.7 31.7 -24.8 26 28 B V H X S+ 0 0 4 -4,-1.8 4,-2.2 2,-0.2 3,-0.3 0.928 109.2 54.7 -66.3 -45.0 7.0 31.2 -21.0 27 29 B A H X S+ 0 0 2 -4,-2.7 4,-2.8 1,-0.2 -2,-0.2 0.891 104.3 54.6 -55.9 -40.3 9.5 34.2 -20.9 28 30 B Q H X S+ 0 0 113 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.902 107.4 49.8 -61.0 -39.5 6.9 36.4 -22.6 29 31 B Q H X S+ 0 0 72 -4,-1.2 4,-2.4 -3,-0.3 -1,-0.2 0.896 111.0 49.0 -66.7 -39.6 4.4 35.6 -19.9 30 32 B I H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.922 111.0 51.0 -63.7 -43.4 7.0 36.4 -17.2 31 33 B D H X S+ 0 0 15 -4,-2.8 4,-1.8 2,-0.2 -2,-0.2 0.942 110.6 48.5 -57.8 -49.2 7.7 39.7 -19.0 32 34 B A H X S+ 0 0 41 -4,-2.6 4,-1.0 1,-0.2 -2,-0.2 0.926 114.4 44.9 -60.5 -45.5 4.1 40.6 -19.2 33 35 B A H ><>S+ 0 0 4 -4,-2.4 5,-2.5 1,-0.2 3,-0.5 0.913 112.0 52.3 -66.3 -38.9 3.5 39.8 -15.5 34 36 B S H 3<5S+ 0 0 7 -4,-2.7 230,-0.5 1,-0.2 -1,-0.2 0.794 111.8 46.2 -68.4 -29.1 6.7 41.6 -14.4 35 37 B R H 3<5S+ 0 0 153 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.587 118.6 43.9 -86.4 -14.9 5.6 44.8 -16.4 36 38 B D T <<5S- 0 0 100 -4,-1.0 -3,-0.1 -3,-0.5 -2,-0.1 0.577 135.6 -21.8 -97.8-110.9 2.0 44.6 -14.9 37 39 B T T 5S- 0 0 11 -31,-0.4 -3,-0.2 2,-0.2 -4,-0.1 0.711 82.3-122.3 -78.0 -20.8 1.4 43.9 -11.2 38 40 B G S + 0 0 96 -2,-0.4 4,-1.8 1,-0.2 5,-0.1 -0.618 37.0 169.2 -81.7 88.2 5.4 18.6 -3.5 49 51 B V H > S+ 0 0 14 -2,-1.6 4,-2.5 2,-0.2 -1,-0.2 0.784 70.0 60.9 -76.7 -27.9 4.0 21.6 -1.6 50 52 B Q H > S+ 0 0 128 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.931 107.8 45.3 -62.7 -40.6 1.5 19.6 0.4 51 53 B R H > S+ 0 0 115 2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.910 110.5 54.2 -70.6 -39.8 4.3 17.6 1.9 52 54 B L H X S+ 0 0 1 -4,-1.8 4,-2.3 1,-0.2 -1,-0.2 0.938 111.0 46.4 -52.3 -50.2 6.3 20.8 2.5 53 55 B S H X S+ 0 0 26 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.912 113.2 48.7 -63.3 -41.1 3.2 22.2 4.4 54 56 B Q H X S+ 0 0 70 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.934 113.1 45.5 -65.2 -47.1 2.8 19.0 6.4 55 57 B K H X S+ 0 0 63 -4,-2.9 4,-1.8 1,-0.2 -1,-0.2 0.880 113.9 50.3 -64.6 -38.4 6.4 18.8 7.5 56 58 B T H X S+ 0 0 1 -4,-2.3 4,-3.0 -5,-0.3 5,-0.2 0.910 109.8 50.3 -66.0 -42.3 6.5 22.4 8.3 57 59 B K H X S+ 0 0 71 -4,-2.4 4,-2.6 2,-0.2 5,-0.2 0.926 107.4 53.6 -60.0 -44.7 3.3 22.1 10.4 58 60 B E H X S+ 0 0 92 -4,-2.4 4,-0.8 1,-0.2 -1,-0.2 0.915 113.5 44.2 -57.9 -41.9 4.7 19.2 12.3 59 61 B F H >X S+ 0 0 3 -4,-1.8 4,-2.0 1,-0.2 3,-0.9 0.966 114.6 46.1 -65.1 -55.2 7.8 21.3 13.1 60 62 B H H 3< S+ 0 0 4 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.840 115.3 46.8 -59.9 -36.7 5.9 24.5 14.1 61 63 B M H 3< S+ 0 0 94 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.607 117.6 40.5 -86.8 -10.4 3.4 22.7 16.3 62 64 B S H << S+ 0 0 59 -3,-0.9 -2,-0.2 -4,-0.8 -1,-0.2 0.635 84.2 105.3-109.7 -20.9 5.8 20.5 18.2 63 65 B I < - 0 0 11 -4,-2.0 70,-0.0 -5,-0.1 -4,-0.0 -0.394 61.7-143.6 -65.9 139.0 8.8 22.9 18.8 64 66 B T > - 0 0 55 1,-0.1 4,-2.2 -2,-0.1 5,-0.2 -0.613 23.3-107.1-104.7 161.4 8.8 24.0 22.5 65 67 B P H > S+ 0 0 92 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.891 120.4 56.2 -52.8 -40.8 9.7 27.3 24.2 66 68 B E H > S+ 0 0 125 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.935 108.6 46.0 -56.3 -48.5 12.9 25.7 25.4 67 69 B E H > S+ 0 0 15 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.860 107.6 57.7 -64.4 -36.0 14.0 24.8 21.9 68 70 B K H X S+ 0 0 27 -4,-2.2 4,-0.7 1,-0.2 3,-0.3 0.928 108.0 45.7 -64.0 -44.8 13.1 28.2 20.6 69 71 B W H >< S+ 0 0 133 -4,-2.1 3,-1.0 1,-0.2 -1,-0.2 0.924 111.8 53.0 -59.2 -42.2 15.5 29.9 23.0 70 72 B D H 3< S+ 0 0 106 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.760 118.6 35.4 -69.4 -20.8 18.2 27.3 22.2 71 73 B L H 3< S+ 0 0 12 -4,-1.5 17,-2.2 -3,-0.3 -1,-0.3 0.372 91.7 133.5-105.1 0.4 17.8 28.1 18.4 72 74 B A B << -h 88 0B 0 -3,-1.0 17,-0.2 -4,-0.7 11,-0.1 -0.177 55.5-121.1 -68.0 143.4 17.1 31.8 18.7 73 75 B I >> - 0 0 2 15,-2.3 3,-2.1 12,-0.1 4,-1.6 -0.258 39.3 -96.2 -67.3 165.8 18.8 34.5 16.6 74 76 B R T 34 S+ 0 0 111 9,-3.2 10,-0.1 6,-0.4 -1,-0.1 0.753 119.6 71.0 -63.5 -23.5 20.8 37.1 18.4 75 77 B A T 34 S+ 0 0 53 8,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.771 115.7 25.6 -60.7 -25.9 17.9 39.6 18.4 76 78 B Y T <4 S+ 0 0 45 -3,-2.1 2,-0.4 1,-0.2 -2,-0.2 0.587 130.2 38.6-109.1 -19.7 16.2 37.3 21.0 77 79 B N >< - 0 0 23 -4,-1.6 3,-2.0 3,-0.1 -1,-0.2 -0.891 58.9-162.9-142.8 103.6 19.2 35.6 22.6 78 80 B K T 3 S+ 0 0 181 -2,-0.4 3,-0.3 1,-0.3 -4,-0.1 0.651 87.6 70.0 -62.0 -17.6 22.4 37.6 23.3 79 81 B E T 3 S+ 0 0 167 1,-0.2 2,-0.8 2,-0.1 -1,-0.3 0.695 88.9 67.1 -69.5 -18.8 24.4 34.3 23.7 80 82 B H X + 0 0 37 -3,-2.0 3,-1.9 1,-0.2 -6,-0.4 -0.437 55.7 155.6-106.7 61.1 24.1 33.7 19.9 81 83 B Q T 3 S+ 0 0 101 -2,-0.8 -1,-0.2 -3,-0.3 -2,-0.1 0.730 71.2 56.6 -63.9 -23.5 26.1 36.4 18.4 82 84 B D T 3 S+ 0 0 124 -3,-0.2 2,-1.2 1,-0.1 3,-0.3 0.604 88.3 85.6 -80.2 -13.8 26.8 34.5 15.2 83 85 B Q < + 0 0 20 -3,-1.9 -9,-3.2 1,-0.2 -8,-0.3 -0.696 39.3 134.8 -94.5 86.6 23.1 34.1 14.5 84 86 B V S S+ 0 0 71 -2,-1.2 -1,-0.2 -11,-0.2 -9,-0.2 0.877 87.7 8.0 -89.7 -47.6 22.0 37.2 12.7 85 87 B R S S+ 0 0 14 -3,-0.3 2,-0.4 1,-0.1 17,-0.1 0.846 115.0 69.7 -99.8 -49.0 20.0 35.4 9.9 86 88 B A S S+ 0 0 0 -4,-0.2 2,-0.3 15,-0.1 17,-0.2 -0.661 80.9 36.5 -92.0 129.1 19.7 31.7 10.7 87 89 B G E S- I 0 102B 0 15,-2.2 15,-2.6 -2,-0.4 2,-0.3 -0.896 90.8 -22.0 137.7-160.5 17.6 30.3 13.5 88 90 B Y E -hI 72 101B 0 -17,-2.2 -15,-2.3 -2,-0.3 2,-0.6 -0.686 38.6-159.1 -94.3 138.4 14.4 30.9 15.4 89 91 B Y E - I 0 100B 27 11,-3.1 11,-2.1 -2,-0.3 2,-0.1 -0.964 27.5-140.5-115.5 106.8 12.6 34.2 15.5 90 92 B L - 0 0 16 -2,-0.6 2,-0.1 9,-0.2 8,-0.1 -0.344 1.3-127.9 -79.3 147.6 10.3 34.1 18.5 91 93 B S - 0 0 28 6,-0.1 6,-0.2 -2,-0.1 8,-0.1 -0.453 13.6-142.2 -73.0 164.4 6.8 35.4 19.0 92 94 B I B >> -O 96 0C 80 4,-2.3 4,-3.1 -2,-0.1 3,-2.9 -0.864 22.4-133.0-129.7 91.7 6.0 37.7 21.9 93 95 B P T 34 S+ 0 0 117 0, 0.0 4,-0.1 0, 0.0 0, 0.0 -0.195 92.3 19.6 -52.2 137.8 2.6 36.7 23.2 94 96 B G T 34 S+ 0 0 44 1,-0.1 102,-0.4 100,-0.0 103,-0.1 0.183 136.6 38.4 87.1 -14.2 0.5 39.8 23.7 95 97 B K T <4 S+ 0 0 141 -3,-2.9 2,-0.4 1,-0.3 -1,-0.1 0.630 116.6 27.8-134.6 -42.2 2.7 41.8 21.4 96 98 B K B < -O 92 0C 29 -4,-3.1 -4,-2.3 1,-0.1 -1,-0.3 -0.976 50.7-177.2-141.1 118.9 4.0 39.9 18.3 97 99 B A + 0 0 8 -2,-0.4 -1,-0.1 100,-0.2 -6,-0.1 0.875 57.1 85.3 -85.4 -42.2 2.1 37.0 16.8 98 100 B V + 0 0 26 99,-0.1 2,-0.3 110,-0.1 89,-0.2 -0.289 48.7 172.4 -70.4 145.4 4.4 35.9 14.1 99 101 B E E + J 0 186B 9 87,-1.8 87,-3.1 -8,-0.1 2,-0.3 -0.967 6.1 171.1-143.4 160.9 7.3 33.5 14.6 100 102 B S E -IJ 89 185B 4 -11,-2.1 -11,-3.1 -2,-0.3 2,-0.4 -0.988 29.8-130.4-163.2 167.5 9.6 31.7 12.2 101 103 B F E -IJ 88 184B 0 83,-1.4 83,-3.1 -2,-0.3 2,-0.4 -0.996 24.5-164.1-131.1 125.1 12.6 29.6 11.5 102 104 B C E +IJ 87 183B 4 -15,-2.6 -15,-2.2 -2,-0.4 2,-0.3 -0.899 8.5 178.2-113.6 135.7 15.2 30.7 8.9 103 105 B Y E - 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0 0 158 -3,-0.9 -3,-0.2 -4,-0.3 -2,-0.1 0.851 37.3-175.5 58.7 40.5 33.5 35.2 8.8 119 121 B T > < - 0 0 15 -5,-2.3 3,-1.7 -6,-0.1 -1,-0.2 -0.440 32.7 -98.1 -68.1 132.1 32.1 37.1 5.7 120 122 B P T 3 S+ 0 0 52 0, 0.0 -1,-0.1 0, 0.0 196,-0.1 -0.161 105.7 23.2 -50.9 146.6 28.9 39.0 6.6 121 123 B T T 3 S+ 0 0 18 1,-0.2 2,-0.5 -3,-0.1 -2,-0.1 0.215 97.4 107.3 77.6 -7.1 25.6 37.2 5.7 122 124 B H < + 0 0 14 -3,-1.7 2,-0.3 -8,-0.2 -1,-0.2 -0.884 42.0 157.6-100.2 129.5 27.1 33.7 5.8 123 125 B E - 0 0 18 -2,-0.5 2,-0.5 -18,-0.1 -15,-0.1 -0.977 44.1-111.6-145.2 155.1 26.3 31.5 8.7 124 126 B V - 0 0 61 -2,-0.3 -15,-0.1 -42,-0.1 -38,-0.1 -0.786 46.3-111.9 -84.9 127.5 26.2 27.8 9.6 125 127 B N - 0 0 17 -2,-0.5 2,-0.4 -17,-0.5 -22,-0.1 -0.208 23.1-141.6 -58.1 148.7 22.5 26.7 10.0 126 128 B V - 0 0 35 -55,-0.1 -39,-0.1 0, 0.0 -55,-0.1 -0.892 19.8-169.5-109.9 145.4 21.2 25.7 13.4 127 129 B W - 0 0 42 -2,-0.4 3,-0.1 -24,-0.0 -24,-0.0 -0.956 22.6-110.3-135.4 149.4 18.8 22.8 13.8 128 130 B P - 0 0 14 0, 0.0 2,-0.1 0, 0.0 9,-0.1 -0.213 58.9 -68.6 -69.3 169.7 16.7 21.3 16.5 129 131 B D >> - 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