==== 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 ANTIBIOTIC BIOSYNTHESIS 15-JUN-99 1QIQ . 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) . 14842.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 217 66.2 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 . 26 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 10.1 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 0 119 0, 0.0 2,-0.1 0, 0.0 236,-0.1 0.000 360.0 360.0 360.0 138.3 -10.6 46.4 -3.1 2 5 A S - 0 0 70 234,-0.4 236,-2.0 1,-0.1 2,-0.3 -0.470 360.0 -97.4 -83.5 158.8 -10.4 45.0 -6.7 3 6 A K B -a 238 0A 142 234,-0.2 236,-0.2 -2,-0.1 2,-0.1 -0.573 36.7-124.0 -75.1 131.9 -8.6 41.7 -7.5 4 7 A A - 0 0 4 234,-2.8 2,-0.9 -2,-0.3 236,-0.3 -0.427 24.0-110.0 -74.5 148.6 -5.1 42.0 -8.9 5 8 A N + 0 0 98 -2,-0.1 33,-0.4 234,-0.1 31,-0.4 -0.682 49.6 160.6 -79.1 101.1 -4.1 40.5 -12.2 6 9 A V - 0 0 17 -2,-0.9 33,-0.2 31,-0.1 2,-0.0 -0.836 24.6-154.5-127.7 92.5 -1.9 37.5 -11.2 7 10 A P - 0 0 46 0, 0.0 33,-2.7 0, 0.0 2,-0.6 -0.334 14.3-124.0 -69.7 150.7 -1.7 35.1 -14.1 8 11 A K E -f 40 0B 91 31,-0.2 2,-0.5 33,-0.1 33,-0.2 -0.823 29.9-166.6 -91.7 123.9 -0.9 31.4 -13.7 9 12 A I E -f 41 0B 1 31,-3.0 33,-2.7 -2,-0.6 2,-0.9 -0.958 20.0-135.4-116.5 122.5 2.1 30.5 -15.9 10 13 A D E -f 42 0B 67 -2,-0.5 33,-0.2 31,-0.2 31,-0.1 -0.677 24.3-179.0 -75.5 104.8 3.0 26.9 -16.7 11 14 A V > + 0 0 0 31,-2.0 3,-1.9 -2,-0.9 4,-0.3 0.440 48.4 107.7 -89.9 4.3 6.8 26.9 -16.1 12 15 A S G > + 0 0 52 30,-0.4 3,-2.1 1,-0.3 4,-0.3 0.848 69.5 63.4 -55.0 -35.5 7.4 23.3 -17.0 13 16 A P G > S+ 0 0 35 0, 0.0 3,-1.6 0, 0.0 5,-0.3 0.790 89.5 70.2 -62.2 -21.5 9.1 24.1 -20.3 14 17 A L G < S+ 0 0 1 -3,-1.9 -2,-0.2 1,-0.3 141,-0.1 0.644 94.6 54.8 -70.3 -11.9 11.9 25.9 -18.4 15 18 A F G < S+ 0 0 108 -3,-2.1 -1,-0.3 -4,-0.3 -3,-0.1 0.507 108.8 59.6 -93.3 -6.8 13.1 22.6 -17.1 16 19 A G S < S- 0 0 31 -3,-1.6 6,-0.0 -4,-0.3 -4,-0.0 -0.157 86.7-105.2-111.3-163.6 13.4 21.2 -20.7 17 20 A D S S+ 0 0 145 -2,-0.1 2,-1.1 1,-0.0 3,-0.1 0.188 72.8 113.8-117.6 20.6 15.1 21.7 -24.0 18 21 A D > - 0 0 95 -5,-0.3 4,-2.3 1,-0.2 5,-0.2 -0.755 43.9-172.2 -93.8 95.3 12.4 23.1 -26.2 19 22 A Q H > S+ 0 0 101 -2,-1.1 4,-2.0 1,-0.2 -1,-0.2 0.865 80.3 51.9 -59.9 -40.5 13.7 26.6 -26.9 20 23 A A H > S+ 0 0 49 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.925 110.2 48.7 -62.8 -43.4 10.7 27.9 -28.6 21 24 A A H > S+ 0 0 15 1,-0.2 4,-1.7 2,-0.2 -2,-0.2 0.882 108.7 54.9 -64.9 -37.0 8.4 26.8 -25.8 22 25 A K H X S+ 0 0 3 -4,-2.3 4,-2.7 1,-0.2 -1,-0.2 0.890 105.6 52.1 -62.4 -38.5 10.8 28.4 -23.3 23 26 A M H X S+ 0 0 108 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.897 105.7 54.5 -64.0 -38.5 10.5 31.7 -25.2 24 27 A R H X S+ 0 0 151 -4,-1.7 4,-1.1 2,-0.2 -1,-0.2 0.872 110.7 46.1 -64.6 -30.9 6.7 31.5 -25.0 25 28 A V H X S+ 0 0 4 -4,-1.7 4,-2.2 2,-0.2 3,-0.4 0.922 108.7 56.2 -74.8 -40.3 7.0 31.2 -21.2 26 29 A A H X S+ 0 0 3 -4,-2.7 4,-2.8 1,-0.2 -2,-0.2 0.910 103.5 54.3 -57.1 -38.3 9.5 34.0 -21.1 27 30 A Q H X S+ 0 0 115 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.908 106.7 51.0 -62.7 -39.6 6.9 36.3 -22.8 28 31 A Q H X S+ 0 0 72 -4,-1.1 4,-2.4 -3,-0.4 -1,-0.2 0.892 110.4 49.4 -64.0 -39.8 4.4 35.5 -20.1 29 32 A I H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 5,-0.2 0.915 110.6 50.7 -63.8 -42.5 7.0 36.4 -17.4 30 33 A D H X S+ 0 0 17 -4,-2.8 4,-1.9 -5,-0.2 -2,-0.2 0.960 110.8 48.7 -58.3 -49.4 7.7 39.6 -19.2 31 34 A A H X S+ 0 0 41 -4,-2.6 4,-0.8 1,-0.2 -2,-0.2 0.920 114.3 44.3 -59.7 -46.9 4.1 40.5 -19.4 32 35 A A H ><>S+ 0 0 4 -4,-2.4 5,-2.4 1,-0.2 3,-0.8 0.917 112.2 53.3 -65.6 -38.7 3.4 39.8 -15.7 33 36 A S H 3<5S+ 0 0 10 -4,-2.7 230,-0.5 1,-0.3 -1,-0.2 0.827 111.4 46.1 -63.7 -33.9 6.6 41.6 -14.7 34 37 A R H 3<5S+ 0 0 150 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.579 118.0 43.7 -84.8 -13.3 5.6 44.7 -16.6 35 38 A D T <<5S- 0 0 99 -3,-0.8 -3,-0.1 -4,-0.8 -2,-0.1 0.588 135.1 -19.5 -98.8-107.3 2.0 44.7 -15.2 36 39 A T T 5S- 0 0 10 -31,-0.4 -3,-0.2 2,-0.2 -4,-0.1 0.692 83.4-121.9 -76.3 -21.3 1.3 44.0 -11.5 37 40 A G S + 0 0 96 -2,-0.4 4,-1.7 1,-0.2 5,-0.1 -0.623 37.4 169.0 -81.9 90.5 5.4 18.7 -3.5 48 51 A V H > S+ 0 0 14 -2,-1.6 4,-2.5 2,-0.2 -1,-0.2 0.773 70.6 61.6 -79.1 -24.3 4.0 21.7 -1.7 49 52 A Q H > S+ 0 0 126 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.917 107.6 45.4 -66.6 -40.5 1.5 19.6 0.3 50 53 A R H > S+ 0 0 116 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.916 110.2 54.2 -71.0 -38.6 4.4 17.7 1.9 51 54 A L H X S+ 0 0 2 -4,-1.7 4,-2.2 1,-0.2 -2,-0.2 0.948 111.3 46.1 -56.3 -46.0 6.3 21.0 2.5 52 55 A S H X S+ 0 0 27 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.916 113.1 49.0 -65.0 -41.6 3.2 22.3 4.4 53 56 A Q H X S+ 0 0 62 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.934 113.3 45.2 -65.0 -46.5 2.7 19.2 6.4 54 57 A K H X S+ 0 0 64 -4,-2.8 4,-1.9 2,-0.2 -1,-0.2 0.880 113.7 50.8 -66.0 -37.8 6.4 18.9 7.5 55 58 A T H X S+ 0 0 1 -4,-2.2 4,-2.8 -5,-0.3 5,-0.2 0.929 110.2 49.2 -66.4 -43.4 6.4 22.7 8.3 56 59 A K H X S+ 0 0 103 -4,-2.7 4,-2.7 1,-0.2 5,-0.2 0.923 107.7 54.5 -61.5 -44.5 3.2 22.4 10.4 57 60 A E H X S+ 0 0 93 -4,-2.4 4,-1.0 1,-0.2 -1,-0.2 0.929 113.4 43.3 -53.9 -46.5 4.7 19.4 12.3 58 61 A F H >X S+ 0 0 4 -4,-1.9 4,-2.1 2,-0.2 3,-0.8 0.966 114.1 47.4 -63.8 -54.6 7.7 21.5 13.2 59 62 A H H 3< S+ 0 0 7 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.854 115.7 45.6 -59.5 -38.0 5.9 24.7 14.1 60 63 A M H 3< S+ 0 0 108 -4,-2.7 -1,-0.3 -5,-0.2 -2,-0.2 0.608 117.2 41.8 -85.9 -10.2 3.4 22.9 16.3 61 64 A S H << S+ 0 0 61 -4,-1.0 -2,-0.2 -3,-0.8 -1,-0.2 0.690 84.3 105.1-108.2 -16.3 5.8 20.7 18.2 62 65 A I < - 0 0 11 -4,-2.1 70,-0.0 -5,-0.1 -4,-0.0 -0.352 60.9-144.8 -69.8 135.9 8.7 23.0 18.9 63 66 A T > - 0 0 55 1,-0.1 4,-2.1 -2,-0.1 3,-0.2 -0.581 23.9-105.0 -98.2 167.1 8.8 24.1 22.6 64 67 A P H > S+ 0 0 92 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.895 119.9 54.8 -58.3 -39.8 9.8 27.4 24.2 65 68 A E H > S+ 0 0 124 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.927 108.5 48.5 -58.6 -45.8 13.1 25.9 25.5 66 69 A E H > S+ 0 0 17 -3,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.880 107.0 56.0 -65.3 -37.5 14.0 24.9 21.9 67 70 A K H X S+ 0 0 28 -4,-2.1 4,-0.8 2,-0.2 3,-0.4 0.924 109.2 45.9 -62.0 -44.5 13.1 28.4 20.5 68 71 A W H >< S+ 0 0 130 -4,-2.1 3,-0.9 1,-0.2 -1,-0.2 0.941 111.4 53.4 -62.3 -41.5 15.5 30.0 23.0 69 72 A D H 3< S+ 0 0 108 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.763 118.2 35.6 -67.7 -20.8 18.2 27.5 22.1 70 73 A L H 3< S+ 0 0 12 -4,-1.4 17,-2.2 -3,-0.4 -1,-0.3 0.377 92.0 134.7-107.9 -0.1 17.9 28.2 18.4 71 74 A A B << -h 87 0B 0 -3,-0.9 17,-0.2 -4,-0.8 11,-0.1 -0.143 54.4-121.7 -60.8 140.7 17.2 31.9 18.7 72 75 A I >> - 0 0 3 15,-2.3 3,-2.0 1,-0.1 4,-1.8 -0.300 39.0 -96.9 -68.5 167.9 18.8 34.6 16.6 73 76 A R T 34 S+ 0 0 118 9,-2.9 10,-0.1 6,-0.4 -1,-0.1 0.781 119.5 69.7 -64.6 -21.4 20.8 37.4 18.4 74 77 A A T 34 S+ 0 0 55 8,-0.4 -1,-0.3 1,-0.2 3,-0.1 0.788 116.1 26.4 -63.6 -25.9 17.9 39.8 18.3 75 78 A Y T <4 S+ 0 0 45 -3,-2.0 2,-0.4 1,-0.2 -2,-0.2 0.594 130.0 38.8-109.0 -21.8 16.2 37.5 20.9 76 79 A N >< - 0 0 22 -4,-1.8 3,-2.0 3,-0.1 -1,-0.2 -0.873 58.9-162.2-139.3 108.4 19.3 35.8 22.5 77 80 A K T 3 S+ 0 0 186 -2,-0.4 3,-0.3 1,-0.3 -1,-0.1 0.667 87.9 68.7 -60.5 -21.2 22.4 37.8 23.3 78 81 A E T 3 S+ 0 0 166 1,-0.2 2,-0.7 2,-0.1 -1,-0.3 0.692 88.6 67.9 -72.4 -19.6 24.5 34.6 23.7 79 82 A H X + 0 0 40 -3,-2.0 3,-1.8 1,-0.2 -6,-0.4 -0.399 55.0 156.0-103.8 64.1 24.2 33.9 19.9 80 83 A Q T 3 S+ 0 0 101 -2,-0.7 -1,-0.2 -3,-0.3 -2,-0.1 0.729 71.2 56.8 -60.6 -26.1 26.2 36.7 18.4 81 84 A D T 3 S+ 0 0 121 -3,-0.2 2,-1.2 1,-0.1 3,-0.3 0.578 87.6 86.3 -80.9 -14.4 27.0 34.7 15.2 82 85 A Q < + 0 0 22 -3,-1.8 -9,-2.9 1,-0.2 -8,-0.4 -0.626 39.4 136.0 -91.7 87.0 23.2 34.3 14.5 83 86 A V S S+ 0 0 75 -2,-1.2 -1,-0.2 -11,-0.2 -9,-0.2 0.911 86.3 8.1 -91.5 -44.9 22.2 37.4 12.6 84 87 A R S S+ 0 0 16 -3,-0.3 2,-0.3 1,-0.1 17,-0.1 0.850 114.9 67.5-104.5 -47.6 20.1 35.6 9.9 85 88 A A S S+ 0 0 1 15,-0.1 2,-0.3 -14,-0.1 17,-0.2 -0.680 79.2 42.1 -90.1 135.6 19.7 31.9 10.6 86 89 A G E S- I 0 101B 0 15,-2.0 15,-2.4 -2,-0.3 2,-0.3 -0.895 90.3 -25.1 133.8-165.8 17.7 30.5 13.5 87 90 A Y E -hI 71 100B 0 -17,-2.2 -15,-2.3 -2,-0.3 2,-0.6 -0.657 39.8-158.6 -92.6 136.5 14.4 31.0 15.4 88 91 A Y E - I 0 99B 31 11,-3.0 11,-2.0 -2,-0.3 2,-0.1 -0.962 26.8-139.7-112.0 106.1 12.6 34.4 15.4 89 92 A L - 0 0 16 -2,-0.6 2,-0.1 9,-0.2 8,-0.1 -0.369 1.4-129.1 -78.9 149.8 10.3 34.3 18.5 90 93 A S - 0 0 30 6,-0.1 6,-0.2 -2,-0.1 8,-0.1 -0.410 14.1-142.2 -78.3 166.2 6.8 35.6 19.0 91 94 A I B >> -O 95 0C 81 4,-2.2 4,-3.1 -2,-0.1 3,-2.8 -0.847 22.6-132.7-131.3 90.0 6.0 37.9 21.9 92 95 A P T 34 S+ 0 0 117 0, 0.0 4,-0.1 0, 0.0 0, 0.0 -0.160 91.7 20.8 -48.2 135.3 2.5 36.9 23.2 93 96 A G T 34 S+ 0 0 43 1,-0.1 102,-0.3 2,-0.0 103,-0.1 0.196 136.6 35.9 88.3 -17.3 0.4 40.0 23.8 94 97 A K T <4 S+ 0 0 138 -3,-2.8 2,-0.4 1,-0.3 -1,-0.1 0.642 115.6 31.6-134.1 -41.7 2.5 42.1 21.4 95 98 A K B < -O 91 0C 30 -4,-3.1 -4,-2.2 1,-0.1 -1,-0.3 -0.981 50.6-177.3-133.3 119.6 3.9 40.2 18.4 96 99 A A + 0 0 10 -2,-0.4 -1,-0.1 100,-0.2 -6,-0.1 0.887 55.4 85.3 -84.7 -42.5 2.1 37.3 16.7 97 100 A V + 0 0 28 110,-0.1 2,-0.3 99,-0.1 89,-0.2 -0.295 47.7 173.2 -65.9 148.1 4.4 36.1 14.0 98 101 A E E + J 0 185B 9 87,-1.7 87,-3.0 -8,-0.1 2,-0.3 -0.963 7.1 169.7-147.1 154.4 7.2 33.6 14.6 99 102 A S E -IJ 88 184B 4 -11,-2.0 -11,-3.0 -2,-0.3 2,-0.4 -0.990 29.9-130.5-160.4 170.2 9.6 31.9 12.1 100 103 A F E -IJ 87 183B 0 83,-1.3 83,-3.0 -2,-0.3 2,-0.4 -0.992 23.3-165.0-131.8 125.5 12.6 29.8 11.4 101 104 A C E +IJ 86 182B 5 -15,-2.4 -15,-2.0 -2,-0.4 2,-0.3 -0.898 8.2 177.4-115.3 138.5 15.3 30.8 8.8 102 105 A Y E - 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0 0 156 -3,-1.2 -3,-0.2 -4,-0.2 -2,-0.1 0.906 37.9-174.6 58.2 45.9 33.5 35.2 8.9 118 121 A T > < - 0 0 18 -5,-2.4 3,-1.8 1,-0.1 -1,-0.2 -0.522 32.3 -96.6 -74.2 132.1 32.2 37.0 5.8 119 122 A P T 3 S+ 0 0 62 0, 0.0 -1,-0.1 0, 0.0 196,-0.1 -0.126 106.7 22.7 -49.8 145.3 29.1 39.0 6.5 120 123 A T T 3 S+ 0 0 20 1,-0.2 2,-0.5 -3,-0.1 -2,-0.1 0.243 98.7 105.8 75.9 -2.3 25.8 37.3 5.6 121 124 A H < + 0 0 14 -3,-1.8 2,-0.3 -8,-0.2 -1,-0.2 -0.896 41.7 156.1-107.4 128.6 27.3 33.8 5.7 122 125 A E - 0 0 18 -2,-0.5 2,-0.5 -18,-0.1 -15,-0.1 -0.980 44.4-110.3-145.2 155.1 26.4 31.6 8.7 123 126 A V - 0 0 61 -2,-0.3 -15,-0.1 -9,-0.1 -38,-0.1 -0.781 46.8-112.0 -83.2 124.3 26.2 27.9 9.6 124 127 A N - 0 0 17 -2,-0.5 2,-0.3 -17,-0.4 -22,-0.1 -0.220 23.3-141.4 -56.1 152.5 22.6 26.8 10.0 125 128 A V - 0 0 38 -55,-0.1 -39,-0.1 0, 0.0 -55,-0.1 -0.861 20.2-170.4-115.0 140.3 21.3 25.8 13.4 126 129 A W - 0 0 43 -2,-0.3 3,-0.1 -24,-0.0 -24,-0.0 -0.959 22.8-109.2-133.3 150.2 18.8 22.9 13.8 127 130 A P - 0 0 16 0, 0.0 2,-0.2 0, 0.0 9,-0.1 -0.151 58.4 -68.6 -68.9 170.1 16.7 21.4 16.5 128 131 A D > - 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