==== 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 01-DEC-06 2JB4 . COMPND 2 MOLECULE: ISOPENICILLIN N SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: EMERICELLA NIDULANS; . AUTHOR A.C.STEWART,I.J.CLIFTON,R.M.ADLINGTON,J.E.BALDWIN, . 329 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14681.0 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 . 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 . 26 7.9 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 A S 0 0 174 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 157.5 -14.2 46.5 -1.8 2 4 A V - 0 0 65 1,-0.0 236,-0.1 234,-0.0 234,-0.1 -0.820 360.0-115.8 -95.6 136.2 -10.6 46.2 -2.8 3 5 A S - 0 0 76 -2,-0.4 236,-2.5 234,-0.4 2,-0.4 -0.350 28.5-106.8 -69.7 154.1 -10.0 45.1 -6.5 4 6 A K B -a 239 0A 120 234,-0.2 2,-0.2 1,-0.1 236,-0.2 -0.695 33.2-124.2 -80.6 129.8 -8.3 41.8 -7.3 5 7 A A - 0 0 0 234,-2.9 2,-0.9 -2,-0.4 236,-0.3 -0.487 23.6-110.3 -70.4 144.2 -4.8 42.1 -8.7 6 8 A N + 0 0 103 -2,-0.2 31,-0.4 234,-0.1 33,-0.4 -0.632 49.1 162.6 -74.4 105.7 -4.0 40.5 -12.0 7 9 A V - 0 0 6 -2,-0.9 33,-0.2 31,-0.1 -1,-0.1 -0.842 23.8-154.2-128.1 95.2 -1.8 37.6 -11.1 8 10 A P - 0 0 44 0, 0.0 33,-2.7 0, 0.0 2,-0.6 -0.318 14.2-124.4 -72.8 154.6 -1.6 35.2 -14.0 9 11 A K E -f 41 0B 90 31,-0.2 2,-0.5 33,-0.1 33,-0.2 -0.881 29.2-166.1 -93.9 121.5 -0.8 31.5 -13.6 10 12 A I E -f 42 0B 0 31,-3.0 33,-2.6 -2,-0.6 2,-0.8 -0.953 19.8-135.3-117.2 121.2 2.2 30.6 -15.8 11 13 A D E -f 43 0B 67 -2,-0.5 33,-0.2 31,-0.2 31,-0.1 -0.693 25.1-178.5 -73.2 108.1 3.1 27.0 -16.6 12 14 A V > + 0 0 0 31,-2.2 3,-2.0 -2,-0.8 4,-0.3 0.383 48.7 107.0 -92.5 -1.3 6.8 27.1 -16.0 13 15 A S G > + 0 0 53 30,-0.4 3,-1.9 1,-0.3 4,-0.3 0.829 69.4 64.5 -55.0 -31.6 7.5 23.4 -16.9 14 16 A P G > S+ 0 0 34 0, 0.0 3,-1.6 0, 0.0 5,-0.3 0.783 89.3 69.4 -62.6 -21.8 9.1 24.3 -20.3 15 17 A L G < S+ 0 0 1 -3,-2.0 -2,-0.2 1,-0.3 141,-0.1 0.638 94.6 55.3 -69.8 -12.1 11.9 26.1 -18.3 16 18 A F G < S+ 0 0 105 -3,-1.9 -1,-0.3 -4,-0.3 2,-0.1 0.493 108.5 57.7 -89.7 -8.0 13.1 22.7 -17.1 17 19 A G S < S- 0 0 42 -3,-1.6 6,-0.0 -4,-0.3 0, 0.0 -0.216 87.5-102.8-113.5-160.2 13.5 21.3 -20.7 18 20 A D S S+ 0 0 87 -2,-0.1 2,-1.0 4,-0.0 -3,-0.1 0.146 74.1 113.1-119.0 17.2 15.1 21.8 -24.0 19 21 A D > - 0 0 95 -5,-0.3 4,-2.1 1,-0.2 5,-0.1 -0.768 44.4-171.8 -96.0 99.0 12.3 23.3 -26.2 20 22 A Q H > S+ 0 0 102 -2,-1.0 4,-2.0 1,-0.2 -1,-0.2 0.871 79.5 50.2 -68.3 -39.3 13.6 26.8 -26.8 21 23 A A H > S+ 0 0 52 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.910 110.2 51.8 -62.2 -42.1 10.6 28.3 -28.5 22 24 A A H > S+ 0 0 14 1,-0.2 4,-1.7 2,-0.2 -2,-0.2 0.888 107.9 52.4 -61.3 -41.3 8.4 27.0 -25.7 23 25 A K H X S+ 0 0 6 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.885 106.7 53.7 -63.1 -38.6 10.8 28.7 -23.2 24 26 A M H X S+ 0 0 106 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.894 105.5 52.8 -62.7 -36.1 10.4 32.0 -25.1 25 27 A R H X S+ 0 0 149 -4,-2.1 4,-1.1 2,-0.2 -1,-0.2 0.864 110.5 47.3 -69.2 -30.1 6.7 31.8 -24.8 26 28 A V H X S+ 0 0 4 -4,-1.7 4,-2.2 2,-0.2 3,-0.3 0.923 109.6 54.6 -67.5 -43.8 7.0 31.3 -21.0 27 29 A A H X S+ 0 0 2 -4,-2.5 4,-2.7 1,-0.3 -2,-0.2 0.893 103.8 54.8 -57.0 -39.6 9.5 34.2 -21.0 28 30 A Q H X S+ 0 0 115 -4,-2.3 4,-2.5 1,-0.2 -1,-0.3 0.886 107.0 50.5 -61.7 -38.1 7.0 36.5 -22.7 29 31 A Q H X S+ 0 0 72 -4,-1.1 4,-2.3 -3,-0.3 -2,-0.2 0.893 110.8 48.8 -67.8 -38.1 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 0.906 110.8 51.2 -62.8 -45.2 7.0 36.5 -17.3 31 33 A D H X S+ 0 0 16 -4,-2.7 4,-1.7 -5,-0.2 -2,-0.2 0.936 110.8 48.2 -54.6 -51.8 7.8 39.8 -19.1 32 34 A A H X S+ 0 0 42 -4,-2.5 4,-0.7 1,-0.2 3,-0.2 0.923 113.8 45.2 -61.7 -42.6 4.1 40.7 -19.2 33 35 A A H ><>S+ 0 0 4 -4,-2.3 5,-2.5 1,-0.2 3,-0.8 0.916 112.3 52.4 -67.2 -37.4 3.5 39.9 -15.5 34 36 A S H 3<5S+ 0 0 7 -4,-2.6 230,-0.5 1,-0.3 -1,-0.2 0.781 111.4 46.5 -70.6 -27.4 6.7 41.8 -14.5 35 37 A R H 3<5S+ 0 0 152 -4,-1.7 -1,-0.3 -3,-0.2 -2,-0.2 0.509 118.7 43.6 -87.6 -13.5 5.6 44.9 -16.4 36 38 A D T <<5S- 0 0 102 -3,-0.8 -3,-0.1 -4,-0.7 -2,-0.1 0.522 135.2 -21.9-100.5-107.8 2.1 44.8 -15.0 37 39 A T T 5S- 0 0 9 -31,-0.4 -3,-0.2 2,-0.2 -4,-0.1 0.704 82.3-121.4 -82.2 -19.6 1.5 44.1 -11.3 38 40 A G S + 0 0 96 -2,-0.4 4,-1.8 1,-0.2 5,-0.1 -0.624 37.4 169.0 -81.3 86.3 5.4 18.6 -3.5 49 51 A V H > + 0 0 14 -2,-1.5 4,-2.4 2,-0.2 -1,-0.2 0.785 69.6 61.0 -76.3 -26.3 4.0 21.6 -1.7 50 52 A Q H > S+ 0 0 125 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.934 107.6 45.3 -64.8 -39.6 1.5 19.7 0.3 51 53 A R H > S+ 0 0 114 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.910 110.7 54.7 -72.5 -38.3 4.3 17.7 1.9 52 54 A L H X S+ 0 0 2 -4,-1.8 4,-2.2 1,-0.2 -1,-0.2 0.937 110.6 46.3 -51.4 -50.1 6.3 20.9 2.5 53 55 A S H X S+ 0 0 30 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.927 113.1 49.3 -66.0 -38.7 3.3 22.3 4.3 54 56 A Q H X S+ 0 0 68 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.941 112.8 45.4 -65.0 -46.4 2.8 19.1 6.4 55 57 A K H X S+ 0 0 64 -4,-2.9 4,-1.9 1,-0.2 -1,-0.2 0.877 113.8 50.1 -67.2 -38.3 6.4 18.9 7.5 56 58 A T H X S+ 0 0 2 -4,-2.2 4,-2.8 -5,-0.3 5,-0.2 0.917 109.7 50.4 -65.5 -41.2 6.5 22.5 8.3 57 59 A K H X S+ 0 0 78 -4,-2.4 4,-2.5 2,-0.2 5,-0.2 0.913 107.6 54.0 -60.8 -44.1 3.3 22.3 10.4 58 60 A E H X S+ 0 0 90 -4,-2.4 4,-0.8 1,-0.2 -1,-0.2 0.909 113.0 44.0 -59.2 -40.4 4.7 19.3 12.3 59 61 A F H >X S+ 0 0 3 -4,-1.9 4,-2.1 2,-0.2 3,-0.8 0.952 114.5 46.8 -64.8 -53.7 7.8 21.4 13.1 60 62 A H H 3< S+ 0 0 7 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.839 114.9 47.0 -61.2 -37.1 5.9 24.6 14.1 61 63 A M H 3< S+ 0 0 104 -4,-2.5 -1,-0.3 -5,-0.2 -2,-0.2 0.632 117.2 41.2 -84.3 -14.8 3.4 22.8 16.2 62 64 A S H << S+ 0 0 59 -4,-0.8 -2,-0.2 -3,-0.8 -1,-0.2 0.656 82.6 105.8-107.4 -17.1 5.9 20.7 18.1 63 65 A I < - 0 0 11 -4,-2.1 70,-0.0 -5,-0.1 -4,-0.0 -0.369 61.0-144.5 -66.6 141.4 8.7 23.0 18.8 64 66 A T > - 0 0 52 -2,-0.1 4,-2.1 1,-0.1 5,-0.1 -0.581 23.8-106.3-106.8 162.0 8.8 24.0 22.5 65 67 A P H > S+ 0 0 91 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.892 119.9 55.9 -53.4 -38.5 9.7 27.3 24.2 66 68 A E H > S+ 0 0 124 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.936 108.3 46.8 -59.7 -48.0 13.0 25.8 25.4 67 69 A E H > S+ 0 0 14 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.875 107.0 58.6 -64.9 -36.4 14.0 24.8 21.9 68 70 A K H X S+ 0 0 32 -4,-2.1 4,-0.7 2,-0.2 3,-0.4 0.938 107.5 45.4 -61.4 -44.6 13.1 28.3 20.6 69 71 A W H >< S+ 0 0 131 -4,-2.1 3,-0.9 1,-0.2 -1,-0.2 0.920 111.5 53.6 -62.0 -41.4 15.5 30.0 23.0 70 72 A D H 3< S+ 0 0 106 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.765 117.4 36.0 -68.1 -21.7 18.2 27.5 22.1 71 73 A L H 3< S+ 0 0 11 -4,-1.4 17,-2.3 -3,-0.4 -1,-0.3 0.357 91.6 134.2-104.6 -2.6 17.8 28.2 18.3 72 74 A A B << -h 88 0B 0 -3,-0.9 17,-0.2 -4,-0.7 11,-0.1 -0.214 55.4-120.2 -65.3 142.2 17.1 31.9 18.7 73 75 A I >> - 0 0 2 15,-2.3 3,-2.1 12,-0.1 4,-1.7 -0.219 39.4 -96.5 -65.1 165.2 18.8 34.6 16.6 74 76 A R T 34 S+ 0 0 112 9,-3.1 10,-0.1 6,-0.4 -1,-0.1 0.765 119.4 69.9 -61.6 -25.3 20.8 37.3 18.4 75 77 A A T 34 S+ 0 0 56 8,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.758 115.4 26.9 -64.0 -25.1 17.9 39.8 18.5 76 78 A Y T <4 S+ 0 0 45 -3,-2.1 2,-0.4 1,-0.2 -2,-0.2 0.610 129.5 38.2-108.4 -19.3 16.3 37.4 21.0 77 79 A N >< - 0 0 21 -4,-1.7 3,-2.0 3,-0.1 -1,-0.2 -0.892 59.2-162.9-140.4 105.1 19.3 35.7 22.6 78 80 A K T 3 S+ 0 0 178 -2,-0.4 3,-0.3 1,-0.3 -4,-0.1 0.654 88.2 69.2 -62.5 -17.3 22.5 37.7 23.3 79 81 A E T 3 S+ 0 0 169 1,-0.2 2,-0.7 2,-0.1 -1,-0.3 0.694 89.1 67.4 -72.5 -18.2 24.4 34.5 23.7 80 82 A H X + 0 0 38 -3,-2.0 3,-2.0 1,-0.2 -6,-0.4 -0.406 55.3 154.5-105.3 61.4 24.1 33.8 19.9 81 83 A Q T 3 S+ 0 0 100 -2,-0.7 -1,-0.2 -3,-0.3 -2,-0.1 0.744 70.7 57.1 -65.5 -21.4 26.1 36.6 18.4 82 84 A D T 3 S+ 0 0 129 -3,-0.2 2,-1.1 1,-0.1 3,-0.3 0.600 87.9 85.9 -82.4 -9.2 26.9 34.6 15.2 83 85 A Q < + 0 0 20 -3,-2.0 -9,-3.1 1,-0.2 -8,-0.3 -0.707 39.7 135.5 -98.4 85.7 23.1 34.2 14.4 84 86 A V S S+ 0 0 71 -2,-1.1 -9,-0.2 -11,-0.2 -1,-0.2 0.913 87.1 7.3 -89.8 -45.4 22.1 37.3 12.6 85 87 A R S S+ 0 0 16 -3,-0.3 2,-0.4 -12,-0.1 17,-0.1 0.821 115.4 70.5-102.8 -53.1 20.0 35.6 9.8 86 88 A A S S+ 0 0 0 -4,-0.2 2,-0.3 15,-0.1 17,-0.2 -0.677 80.1 35.4 -90.1 132.1 19.7 31.9 10.6 87 89 A G E S- I 0 102B 0 15,-2.1 15,-2.6 -2,-0.4 2,-0.4 -0.916 90.6 -20.2 132.2-162.8 17.6 30.5 13.5 88 90 A Y E -hI 72 101B 0 -17,-2.3 -15,-2.3 -2,-0.3 2,-0.6 -0.717 38.1-159.9 -90.0 138.3 14.4 31.1 15.4 89 91 A Y E - I 0 100B 25 11,-3.3 11,-2.1 -2,-0.4 2,-0.1 -0.959 26.9-142.8-115.6 104.9 12.5 34.3 15.5 90 92 A L - 0 0 17 -2,-0.6 2,-0.2 9,-0.2 8,-0.1 -0.367 2.3-129.4 -77.0 151.3 10.3 34.2 18.5 91 93 A S - 0 0 27 6,-0.1 6,-0.2 -2,-0.1 8,-0.1 -0.464 14.2-140.1 -78.4 168.1 6.8 35.6 19.0 92 94 A I B >> -O 96 0C 80 4,-2.4 3,-2.9 -2,-0.2 4,-2.8 -0.879 23.5-129.6-131.3 95.6 6.1 37.8 21.9 93 95 A P T 34 S+ 0 0 118 0, 0.0 4,-0.1 0, 0.0 0, 0.0 -0.220 94.1 19.1 -51.8 136.0 2.7 36.8 23.3 94 96 A G T 34 S+ 0 0 45 1,-0.1 102,-0.3 100,-0.0 3,-0.1 0.265 136.4 38.4 89.7 -12.1 0.5 39.8 23.7 95 97 A K T <4 S+ 0 0 137 -3,-2.9 2,-0.4 1,-0.3 -1,-0.1 0.621 115.5 27.8-136.0 -43.6 2.8 41.9 21.4 96 98 A K B < -O 92 0C 30 -4,-2.8 -4,-2.4 1,-0.1 -1,-0.3 -0.986 54.0-176.6-137.7 112.4 4.2 40.1 18.3 97 99 A A + 0 0 10 -2,-0.4 -1,-0.1 100,-0.2 -6,-0.1 0.869 55.8 83.4 -85.6 -37.0 2.2 37.2 16.9 98 100 A V + 0 0 25 99,-0.1 2,-0.3 110,-0.1 89,-0.2 -0.305 50.7 178.1 -71.1 145.3 4.4 35.9 14.0 99 101 A E E + J 0 186B 9 87,-1.8 87,-3.0 -8,-0.1 2,-0.3 -0.974 6.0 175.7-139.6 158.6 7.2 33.5 14.6 100 102 A S E -IJ 89 185B 4 -11,-2.1 -11,-3.3 -2,-0.3 2,-0.4 -0.983 27.8-136.2-158.8 165.6 9.6 31.9 12.2 101 103 A F E -IJ 88 184B 0 83,-1.5 83,-3.0 -2,-0.3 2,-0.4 -0.993 23.2-165.4-130.5 121.0 12.6 29.8 11.4 102 104 A C E +IJ 87 183B 4 -15,-2.6 -15,-2.1 -2,-0.4 2,-0.3 -0.912 8.1 177.5-107.7 138.7 15.2 30.8 8.8 103 105 A Y E - 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0 0 159 -3,-0.9 -3,-0.2 -4,-0.4 -2,-0.1 0.860 37.8-176.6 61.3 40.6 33.5 35.3 8.8 119 121 A T > < - 0 0 15 -5,-2.3 3,-1.6 -6,-0.1 -1,-0.2 -0.472 33.0 -99.1 -69.1 132.4 32.2 37.1 5.7 120 122 A P T 3 S+ 0 0 50 0, 0.0 -1,-0.1 0, 0.0 196,-0.1 -0.143 104.8 24.5 -51.9 146.9 29.0 39.0 6.5 121 123 A T T 3 S+ 0 0 18 1,-0.2 2,-0.5 -3,-0.1 -2,-0.1 0.214 97.6 105.5 80.2 -8.7 25.6 37.4 5.6 122 124 A H < + 0 0 15 -3,-1.6 2,-0.3 -8,-0.2 -1,-0.2 -0.892 42.1 157.2-100.6 130.9 27.1 33.8 5.7 123 125 A E - 0 0 17 -2,-0.5 2,-0.5 -18,-0.1 -15,-0.1 -0.982 43.5-110.8-146.7 155.3 26.2 31.6 8.7 124 126 A V - 0 0 60 -2,-0.3 -15,-0.1 -42,-0.1 -38,-0.1 -0.736 46.6-111.3 -84.5 126.5 26.1 27.9 9.6 125 127 A N - 0 0 16 -17,-0.5 2,-0.3 -2,-0.5 -22,-0.1 -0.247 23.1-141.2 -55.7 151.0 22.6 26.8 10.0 126 128 A V - 0 0 37 -55,-0.1 -39,-0.1 0, 0.0 -55,-0.1 -0.870 20.0-170.3-113.5 142.4 21.2 25.8 13.4 127 129 A W - 0 0 42 -2,-0.3 3,-0.1 -24,-0.0 -24,-0.0 -0.967 23.1-110.3-134.5 148.8 18.8 22.9 13.8 128 130 A P - 0 0 15 0, 0.0 2,-0.1 0, 0.0 9,-0.1 -0.185 58.9 -69.0 -69.8 167.7 16.6 21.4 16.5 129 131 A D >> - 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