==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER B-LACTAM ANTIBIOTIC 23-JUN-99 1QJF . COMPND 2 MOLECULE: ISOPENICILLIN N SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: EMERICELLA NIDULANS; . AUTHOR P.J.RUTLEDGE,I.J.CLIFTON,N.I.BURZLAFF,P.L.ROACH, . 328 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14652.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 218 66.5 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 17.1 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 . 32 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 80 24.4 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 4 A V 0 0 128 0, 0.0 236,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 132.2 -10.9 46.2 -3.0 2 5 A S - 0 0 70 234,-0.3 236,-2.0 232,-0.2 2,-0.3 -0.384 360.0-108.6 -77.0 153.3 -10.2 45.0 -6.5 3 6 A K B -a 238 0A 136 234,-0.2 2,-0.2 1,-0.1 236,-0.2 -0.667 32.7-120.5 -85.0 135.9 -8.4 41.8 -7.3 4 7 A A - 0 0 1 234,-3.0 2,-0.8 -2,-0.3 236,-0.3 -0.462 25.0-107.8 -72.8 144.0 -4.9 42.0 -8.6 5 8 A N + 0 0 97 -2,-0.2 33,-0.4 234,-0.1 31,-0.4 -0.710 50.0 160.6 -70.0 105.2 -3.9 40.5 -12.0 6 9 A V - 0 0 21 -2,-0.8 33,-0.2 31,-0.1 34,-0.1 -0.852 23.0-157.0-131.6 93.1 -1.8 37.5 -11.1 7 10 A P - 0 0 45 0, 0.0 33,-3.0 0, 0.0 2,-0.6 -0.305 15.6-124.6 -71.4 157.5 -1.6 35.1 -13.9 8 11 A K E -f 40 0B 112 31,-0.2 2,-0.5 33,-0.1 33,-0.2 -0.848 29.0-167.5 -99.0 121.8 -0.9 31.5 -13.6 9 12 A I E -f 41 0B 0 31,-3.0 33,-2.7 -2,-0.6 2,-0.9 -0.948 20.9-134.3-116.2 122.4 2.1 30.6 -15.8 10 13 A D E -f 42 0B 66 -2,-0.5 33,-0.2 31,-0.2 31,-0.1 -0.678 25.5-178.9 -73.4 106.2 3.0 27.0 -16.6 11 14 A V > + 0 0 0 31,-2.2 3,-1.8 -2,-0.9 4,-0.3 0.403 48.2 107.1 -93.2 4.1 6.8 27.1 -16.1 12 15 A S G > + 0 0 54 30,-0.4 3,-2.2 1,-0.3 4,-0.3 0.848 68.6 64.9 -59.5 -30.0 7.5 23.4 -17.0 13 16 A P G > S+ 0 0 34 0, 0.0 3,-1.8 0, 0.0 5,-0.3 0.802 88.5 70.5 -60.5 -21.1 9.1 24.2 -20.3 14 17 A L G < S+ 0 0 2 -3,-1.8 -2,-0.2 1,-0.3 141,-0.1 0.621 93.3 56.7 -72.2 -9.0 11.9 26.0 -18.4 15 18 A F G < S+ 0 0 105 -3,-2.2 -1,-0.3 -4,-0.3 2,-0.1 0.488 108.5 54.1 -93.3 -5.9 13.1 22.6 -17.2 16 19 A G S < S- 0 0 30 -3,-1.8 0, 0.0 -4,-0.3 0, 0.0 -0.206 88.0-100.3-119.6-159.9 13.5 21.3 -20.7 17 20 A D S S+ 0 0 140 -2,-0.1 2,-1.0 5,-0.0 3,-0.1 0.043 72.6 115.7-121.0 18.4 15.1 21.9 -24.1 18 21 A D > - 0 0 91 -5,-0.3 4,-2.4 1,-0.2 5,-0.2 -0.780 41.9-174.3 -89.5 94.6 12.3 23.3 -26.1 19 22 A Q H > S+ 0 0 99 -2,-1.0 4,-1.9 1,-0.2 -1,-0.2 0.862 80.0 49.9 -68.8 -33.8 13.7 26.7 -26.8 20 23 A A H > S+ 0 0 51 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.893 111.1 50.6 -64.0 -42.4 10.6 28.1 -28.6 21 24 A A H > S+ 0 0 15 1,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.890 107.7 54.2 -63.9 -38.0 8.4 26.9 -25.7 22 25 A K H X S+ 0 0 3 -4,-2.4 4,-2.7 1,-0.2 -1,-0.2 0.901 104.7 53.2 -63.3 -39.4 10.7 28.6 -23.3 23 26 A M H X S+ 0 0 105 -4,-1.9 4,-2.1 1,-0.2 -1,-0.2 0.873 105.5 54.9 -65.7 -33.1 10.4 31.9 -25.1 24 27 A R H X S+ 0 0 157 -4,-1.7 4,-1.3 2,-0.2 -1,-0.2 0.870 109.7 46.6 -69.1 -32.9 6.7 31.7 -24.9 25 28 A V H X S+ 0 0 4 -4,-1.8 4,-2.3 2,-0.2 3,-0.3 0.923 109.0 55.2 -65.6 -46.4 7.0 31.3 -21.1 26 29 A A H X S+ 0 0 2 -4,-2.7 4,-2.8 1,-0.3 -2,-0.2 0.902 103.6 54.9 -54.9 -40.5 9.5 34.2 -21.0 27 30 A Q H X S+ 0 0 115 -4,-2.1 4,-2.5 1,-0.2 -1,-0.3 0.898 107.4 50.5 -61.0 -43.3 6.9 36.4 -22.7 28 31 A Q H X S+ 0 0 72 -4,-1.3 4,-2.2 -3,-0.3 -1,-0.2 0.856 111.1 48.1 -62.7 -37.0 4.4 35.6 -20.0 29 32 A I H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.928 110.8 51.2 -66.7 -42.5 6.9 36.4 -17.4 30 33 A D H X S+ 0 0 15 -4,-2.8 4,-1.9 -5,-0.2 -2,-0.2 0.951 111.0 49.2 -56.5 -48.9 7.8 39.7 -19.1 31 34 A A H X S+ 0 0 44 -4,-2.5 4,-1.0 1,-0.2 -1,-0.2 0.934 113.7 44.2 -60.7 -44.1 4.1 40.6 -19.2 32 35 A A H <>S+ 0 0 4 -4,-2.2 5,-2.5 1,-0.2 3,-0.5 0.915 111.4 54.1 -69.3 -36.3 3.5 39.9 -15.6 33 36 A S H <5S+ 0 0 8 -4,-2.7 230,-0.5 1,-0.2 -1,-0.2 0.829 111.8 45.3 -68.6 -28.5 6.7 41.7 -14.5 34 37 A R H <5S+ 0 0 153 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.583 117.4 46.1 -88.6 -12.1 5.5 44.8 -16.4 35 38 A D T <5S- 0 0 102 -4,-1.0 -3,-0.1 -3,-0.5 -2,-0.1 0.608 135.6 -24.0 -94.9-109.6 2.0 44.6 -15.0 36 39 A T T 5S- 0 0 10 -31,-0.4 -3,-0.2 2,-0.2 -4,-0.1 0.715 81.7-121.3 -80.7 -18.1 1.4 44.0 -11.3 37 40 A G S + 0 0 96 -2,-0.3 4,-1.6 1,-0.2 5,-0.1 -0.646 36.1 169.9 -83.6 88.7 5.4 18.7 -3.5 48 51 A V H > S+ 0 0 15 -2,-1.4 4,-2.4 1,-0.2 -1,-0.2 0.759 71.1 60.8 -76.7 -25.5 4.0 21.6 -1.6 49 52 A Q H > S+ 0 0 125 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.913 107.5 45.9 -67.3 -43.5 1.5 19.6 0.4 50 53 A R H > S+ 0 0 117 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.915 110.8 53.8 -67.2 -39.1 4.3 17.6 1.9 51 54 A L H X S+ 0 0 1 -4,-1.6 4,-2.3 1,-0.2 -2,-0.2 0.932 110.5 46.8 -52.6 -48.5 6.3 20.9 2.6 52 55 A S H X S+ 0 0 24 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.909 113.5 48.9 -68.5 -36.9 3.3 22.3 4.4 53 56 A Q H X S+ 0 0 61 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.943 112.9 45.0 -68.7 -44.3 2.8 19.1 6.4 54 57 A K H X S+ 0 0 62 -4,-2.8 4,-1.7 1,-0.2 -1,-0.2 0.872 114.6 50.1 -66.8 -37.6 6.4 18.8 7.5 55 58 A T H X S+ 0 0 2 -4,-2.3 4,-2.9 -5,-0.3 5,-0.3 0.896 109.8 50.7 -64.8 -44.2 6.5 22.5 8.4 56 59 A K H X S+ 0 0 110 -4,-2.3 4,-2.3 2,-0.2 5,-0.2 0.920 107.7 53.6 -58.6 -46.0 3.3 22.2 10.4 57 60 A E H X S+ 0 0 94 -4,-2.4 4,-0.8 -5,-0.2 -1,-0.2 0.933 112.0 44.9 -58.8 -41.2 4.7 19.3 12.3 58 61 A F H >X S+ 0 0 3 -4,-1.7 4,-2.1 2,-0.2 3,-0.9 0.959 113.7 47.1 -65.5 -55.6 7.8 21.4 13.2 59 62 A H H 3< S+ 0 0 9 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.837 113.8 47.7 -57.9 -33.4 6.0 24.6 14.2 60 63 A M H 3< S+ 0 0 101 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.2 0.716 116.9 40.9 -88.3 -11.3 3.5 22.8 16.4 61 64 A S H << S+ 0 0 60 -3,-0.9 -2,-0.2 -4,-0.8 -1,-0.2 0.624 83.6 104.0-110.1 -21.3 5.9 20.7 18.2 62 65 A I < - 0 0 11 -4,-2.1 70,-0.0 -5,-0.1 -4,-0.0 -0.368 61.7-143.3 -63.3 142.5 8.8 22.9 19.0 63 66 A T > - 0 0 54 1,-0.1 4,-2.1 -2,-0.0 5,-0.2 -0.593 23.1-104.6-104.2 160.7 8.9 24.1 22.6 64 67 A P H > S+ 0 0 94 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.883 119.8 54.7 -52.1 -40.3 9.8 27.3 24.3 65 68 A E H > S+ 0 0 120 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.918 108.7 48.1 -59.3 -42.6 13.1 25.9 25.5 66 69 A E H > S+ 0 0 14 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.917 106.5 57.8 -67.2 -36.5 14.1 24.9 22.0 67 70 A K H X S+ 0 0 31 -4,-2.1 4,-0.6 1,-0.2 20,-0.3 0.906 108.6 44.8 -62.4 -46.6 13.2 28.3 20.6 68 71 A W H >< S+ 0 0 132 -4,-2.0 3,-0.8 1,-0.2 -1,-0.2 0.918 111.1 54.3 -59.7 -39.3 15.6 30.0 23.0 69 72 A D H 3< S+ 0 0 105 -4,-2.0 -2,-0.2 1,-0.3 -1,-0.2 0.730 118.8 34.8 -68.5 -25.0 18.3 27.4 22.2 70 73 A L H 3< S+ 0 0 12 -4,-1.5 17,-2.2 -3,-0.2 -1,-0.3 0.352 91.4 134.0-103.0 2.8 17.9 28.2 18.5 71 74 A A B << -h 87 0B 0 -3,-0.8 17,-0.2 -4,-0.6 11,-0.1 -0.219 54.6-120.1 -65.9 139.7 17.2 31.9 18.8 72 75 A I >> - 0 0 2 15,-2.4 3,-2.1 12,-0.1 4,-1.6 -0.266 39.6 -94.9 -66.2 163.4 18.9 34.6 16.7 73 76 A R T 34 S+ 0 0 109 9,-3.0 10,-0.1 6,-0.5 -1,-0.1 0.764 120.7 68.8 -50.1 -33.4 20.9 37.3 18.4 74 77 A A T 34 S+ 0 0 58 8,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.778 114.9 26.8 -62.0 -26.5 18.0 39.7 18.4 75 78 A Y T <4 S+ 0 0 45 -3,-2.1 2,-0.4 1,-0.2 -2,-0.2 0.606 129.8 37.0-107.8 -23.5 16.3 37.4 21.0 76 79 A N >< - 0 0 23 -4,-1.6 3,-2.2 3,-0.1 -1,-0.2 -0.862 59.6-161.1-144.0 101.3 19.3 35.8 22.7 77 80 A K T 3 S+ 0 0 182 -2,-0.4 3,-0.3 1,-0.3 -4,-0.1 0.625 88.1 70.4 -59.7 -15.3 22.5 37.8 23.3 78 81 A E T 3 S+ 0 0 167 1,-0.2 2,-0.8 2,-0.1 -1,-0.3 0.732 88.3 67.4 -71.9 -17.9 24.5 34.5 23.7 79 82 A H X + 0 0 38 -3,-2.2 3,-2.0 1,-0.2 -6,-0.5 -0.442 56.1 155.3-105.8 60.7 24.2 33.8 20.0 80 83 A Q T 3 S+ 0 0 97 -2,-0.8 -1,-0.2 -3,-0.3 -2,-0.1 0.724 70.9 56.6 -63.9 -22.8 26.2 36.6 18.5 81 84 A D T 3 S+ 0 0 129 -3,-0.2 2,-1.1 1,-0.1 3,-0.3 0.570 88.1 84.3 -82.7 -13.8 26.9 34.7 15.3 82 85 A Q < + 0 0 21 -3,-2.0 -9,-3.0 1,-0.2 -8,-0.3 -0.739 39.7 135.9 -96.0 88.5 23.3 34.2 14.4 83 86 A V S S+ 0 0 75 -2,-1.1 -1,-0.2 -11,-0.2 -9,-0.1 0.822 86.7 11.6 -90.7 -43.0 22.1 37.3 12.6 84 87 A R S S+ 0 0 14 -3,-0.3 2,-0.4 1,-0.1 17,-0.2 0.858 114.3 68.2-102.8 -50.5 20.1 35.5 9.9 85 88 A A S S+ 0 0 1 -4,-0.2 2,-0.3 15,-0.1 17,-0.2 -0.685 80.0 34.0 -94.0 131.5 19.7 31.8 10.7 86 89 A G E S- I 0 101B 0 15,-1.9 15,-2.5 -2,-0.4 2,-0.3 -0.911 91.5 -17.5 135.7-158.8 17.7 30.4 13.6 87 90 A Y E -hI 71 100B 0 -17,-2.2 -15,-2.4 -2,-0.3 2,-0.6 -0.619 39.9-161.1 -92.7 135.4 14.5 31.0 15.5 88 91 A Y E - I 0 99B 27 11,-2.9 11,-2.1 -2,-0.3 2,-0.1 -0.943 28.1-141.6-111.6 103.7 12.7 34.3 15.5 89 92 A L - 0 0 15 -2,-0.6 2,-0.1 9,-0.2 8,-0.1 -0.349 1.6-128.6 -80.1 151.2 10.4 34.3 18.5 90 93 A S - 0 0 29 6,-0.1 6,-0.2 -2,-0.1 8,-0.1 -0.424 13.7-140.2 -78.5 166.1 6.8 35.5 19.1 91 94 A I B >> -O 95 0C 78 4,-2.3 3,-3.0 -2,-0.1 4,-2.9 -0.865 22.1-131.9-128.8 93.0 6.0 37.8 22.0 92 95 A P T 34 S+ 0 0 117 0, 0.0 4,-0.1 0, 0.0 0, 0.0 -0.127 94.2 19.5 -51.5 134.4 2.6 36.7 23.4 93 96 A G T 34 S+ 0 0 46 1,-0.1 102,-0.3 2,-0.0 3,-0.1 0.298 135.9 36.9 90.3 -14.2 0.6 39.8 23.8 94 97 A K T <4 S+ 0 0 137 -3,-3.0 2,-0.4 1,-0.3 -1,-0.1 0.622 115.4 29.5-135.6 -38.5 2.7 41.9 21.4 95 98 A K B < -O 91 0C 30 -4,-2.9 -4,-2.3 1,-0.1 -1,-0.3 -0.982 52.0-176.0-136.5 118.9 4.0 40.1 18.4 96 99 A A + 0 0 11 -2,-0.4 -6,-0.1 100,-0.2 -1,-0.1 0.887 56.4 83.1 -87.8 -41.0 2.2 37.2 16.9 97 100 A V + 0 0 27 99,-0.1 2,-0.3 110,-0.1 89,-0.2 -0.289 48.6 174.3 -67.5 146.3 4.4 35.9 14.1 98 101 A E E + J 0 185B 7 87,-1.7 87,-3.0 -8,-0.1 2,-0.3 -0.963 6.6 171.9-144.4 158.0 7.3 33.5 14.7 99 102 A S E -IJ 88 184B 4 -11,-2.1 -11,-2.9 -2,-0.3 2,-0.4 -0.980 28.2-130.8-161.4 169.0 9.6 31.9 12.2 100 103 A F E -IJ 87 183B 0 83,-1.4 83,-3.0 -2,-0.3 2,-0.4 -0.990 23.3-164.4-129.9 124.4 12.7 29.7 11.5 101 104 A C E +IJ 86 182B 5 -15,-2.5 -15,-1.9 -2,-0.4 2,-0.3 -0.899 8.9 176.3-114.5 139.5 15.3 30.8 8.9 102 105 A Y E - 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0 0 163 -3,-1.1 -3,-0.2 1,-0.2 -2,-0.1 0.875 37.7-173.9 52.0 43.7 33.6 35.2 8.8 118 121 A T > < - 0 0 15 -5,-2.6 3,-1.8 -6,-0.1 -1,-0.2 -0.446 30.9 -96.9 -66.0 132.3 32.2 37.0 5.8 119 122 A P T 3 S+ 0 0 63 0, 0.0 196,-0.1 0, 0.0 -1,-0.1 -0.217 105.9 21.7 -49.7 144.2 29.0 39.0 6.5 120 123 A T T 3 S+ 0 0 18 1,-0.2 2,-0.5 -3,-0.1 -2,-0.1 0.154 98.5 108.1 80.8 -6.4 25.6 37.3 5.7 121 124 A H < + 0 0 14 -3,-1.8 2,-0.3 -8,-0.2 -1,-0.2 -0.898 41.9 157.4-100.1 132.2 27.2 33.8 5.7 122 125 A E - 0 0 18 -2,-0.5 2,-0.5 -18,-0.1 -15,-0.1 -0.958 44.2-112.2-145.3 154.6 26.3 31.5 8.7 123 126 A V - 0 0 60 -2,-0.3 -15,-0.1 1,-0.1 -38,-0.1 -0.791 46.9-112.2 -83.4 127.4 26.3 27.9 9.6 124 127 A N - 0 0 17 -2,-0.5 2,-0.4 -17,-0.4 -22,-0.1 -0.185 23.1-140.7 -58.7 148.9 22.6 26.8 10.1 125 128 A V - 0 0 37 -55,-0.1 -39,-0.1 0, 0.0 -55,-0.1 -0.900 20.4-170.5-110.8 144.1 21.3 25.8 13.5 126 129 A W - 0 0 43 -2,-0.4 3,-0.1 -24,-0.0 -24,-0.0 -0.959 22.0-111.4-134.5 149.5 18.9 22.8 13.8 127 130 A P - 0 0 15 0, 0.0 2,-0.2 0, 0.0 9,-0.1 -0.178 58.0 -68.4 -69.9 170.8 16.8 21.3 16.6 128 131 A D >> - 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