==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ANTIBIOTIC BIOSYNTHESIS 21-MAR-97 1IPS . COMPND 2 MOLECULE: ISOPENICILLIN N SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: EMERICELLA NIDULANS; . AUTHOR P.L.ROACH,I.J.CLIFTON,V.FULOP,K.HARLOS,G.J.BARTON,J.HAJDU, . 656 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27107.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 448 68.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 2.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 113 17.2 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 . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 4 0.6 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 . 62 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 72 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 151 23.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 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 2 0 2 2 0 0 0 2 0 0 2 1 1 0 0 0 0 0 0 0 0 0 2 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 0 2 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 . 3 5 8 6 2 2 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 . 1 0 0 0 2 0 0 0 2 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 0 150 0, 0.0 2,-0.1 0, 0.0 236,-0.1 0.000 360.0 360.0 360.0 128.3 16.0 52.3 -2.3 2 5 A S - 0 0 64 234,-0.3 236,-2.4 1,-0.0 2,-0.4 -0.462 360.0-101.0-101.3 175.1 12.3 51.8 -2.4 3 6 A K B -a 238 0A 118 234,-0.2 236,-0.2 -2,-0.1 2,-0.2 -0.765 37.0-120.0 -93.3 141.0 9.3 54.0 -3.1 4 7 A A - 0 0 6 234,-3.4 2,-1.2 -2,-0.4 236,-0.4 -0.525 28.8-105.7 -81.3 147.0 7.3 55.5 -0.2 5 8 A N + 0 0 97 -2,-0.2 31,-0.4 234,-0.1 33,-0.3 -0.627 50.0 167.9 -73.7 96.8 3.7 54.7 0.1 6 9 A V - 0 0 7 -2,-1.2 33,-0.2 30,-0.1 -1,-0.0 -0.896 23.3-148.8-115.3 96.6 2.2 58.0 -1.0 7 10 A P - 0 0 41 0, 0.0 33,-3.1 0, 0.0 2,-0.9 -0.311 10.6-129.9 -65.3 147.9 -1.6 57.5 -1.6 8 11 A K E -f 40 0B 93 31,-0.2 2,-0.3 33,-0.1 33,-0.2 -0.848 30.7-165.8-101.2 97.6 -3.4 59.6 -4.2 9 12 A I E -f 41 0B 1 31,-2.5 33,-3.3 -2,-0.9 2,-0.8 -0.659 19.9-130.0 -88.6 138.0 -6.5 61.0 -2.4 10 13 A D E -f 42 0B 63 -2,-0.3 33,-0.2 31,-0.2 4,-0.1 -0.799 24.2-176.2 -87.9 112.3 -9.4 62.5 -4.2 11 14 A V > + 0 0 0 31,-2.3 3,-1.7 -2,-0.8 4,-0.4 0.554 53.2 101.5 -89.2 -5.3 -10.0 65.8 -2.5 12 15 A S G > S+ 0 0 52 30,-0.4 3,-2.8 1,-0.3 4,-0.4 0.871 72.4 63.0 -48.3 -48.8 -13.1 66.9 -4.4 13 16 A P G > S+ 0 0 30 0, 0.0 3,-2.1 0, 0.0 -1,-0.3 0.806 91.0 68.8 -47.4 -33.8 -15.6 65.9 -1.6 14 17 A L G < S+ 0 0 3 -3,-1.7 -2,-0.2 1,-0.3 141,-0.1 0.652 96.8 52.4 -61.1 -19.4 -13.9 68.5 0.6 15 18 A F G < S+ 0 0 104 -3,-2.8 -1,-0.3 -4,-0.4 -3,-0.1 0.467 107.0 69.1 -92.7 -8.3 -15.3 71.3 -1.6 16 19 A G S < S- 0 0 33 -3,-2.1 0, 0.0 -4,-0.4 0, 0.0 -0.097 82.8-120.1 -97.4-163.5 -18.8 69.8 -1.2 17 20 A D S S+ 0 0 147 -2,-0.0 2,-1.4 5,-0.0 3,-0.1 0.396 70.2 117.3-118.2 -5.0 -21.5 69.4 1.4 18 21 A D > - 0 0 94 -5,-0.2 4,-2.3 1,-0.2 3,-0.2 -0.525 45.7-168.5 -70.5 95.3 -21.8 65.7 1.5 19 22 A Q H > S+ 0 0 93 -2,-1.4 4,-2.7 1,-0.2 5,-0.2 0.858 81.4 59.2 -52.2 -39.7 -20.7 65.0 5.0 20 23 A A H > S+ 0 0 61 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.941 108.5 40.8 -57.4 -54.6 -20.4 61.3 4.3 21 24 A A H > S+ 0 0 9 -3,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.877 112.9 58.0 -63.9 -35.4 -17.9 61.6 1.5 22 25 A K H X S+ 0 0 7 -4,-2.3 4,-2.8 1,-0.2 -2,-0.2 0.937 105.7 47.6 -60.8 -44.8 -16.1 64.2 3.5 23 26 A M H X S+ 0 0 79 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.868 108.8 56.4 -65.2 -32.7 -15.6 61.9 6.4 24 27 A R H X S+ 0 0 144 -4,-1.7 4,-1.5 2,-0.2 -1,-0.2 0.927 108.8 45.1 -62.6 -46.7 -14.4 59.3 3.9 25 28 A V H X S+ 0 0 4 -4,-2.4 4,-2.7 1,-0.2 3,-0.4 0.958 110.1 56.8 -61.6 -44.7 -11.7 61.6 2.7 26 29 A A H X S+ 0 0 0 -4,-2.8 4,-2.8 1,-0.3 -2,-0.2 0.884 103.5 52.4 -53.3 -46.8 -10.9 62.5 6.3 27 30 A Q H X S+ 0 0 116 -4,-2.4 4,-2.0 1,-0.2 -1,-0.3 0.894 110.4 48.6 -58.9 -40.6 -10.2 58.8 7.1 28 31 A Q H X S+ 0 0 93 -4,-1.5 4,-2.4 -3,-0.4 -2,-0.2 0.948 110.6 49.6 -64.8 -48.4 -7.8 58.6 4.2 29 32 A I H X S+ 0 0 0 -4,-2.7 4,-2.7 1,-0.2 -2,-0.2 0.917 109.6 53.5 -56.9 -42.2 -6.0 61.7 5.1 30 33 A D H X S+ 0 0 25 -4,-2.8 4,-0.8 -5,-0.2 -1,-0.2 0.904 109.1 48.1 -59.9 -43.8 -5.7 60.4 8.7 31 34 A A H >X S+ 0 0 57 -4,-2.0 4,-0.6 2,-0.2 3,-0.5 0.919 112.8 47.5 -64.9 -43.2 -4.1 57.1 7.4 32 35 A A H ><>S+ 0 0 2 -4,-2.4 5,-2.3 1,-0.2 3,-1.5 0.948 109.7 52.3 -62.0 -50.5 -1.6 58.9 5.2 33 36 A S H 3<5S+ 0 0 9 -4,-2.7 230,-0.4 1,-0.3 -1,-0.2 0.660 111.7 48.5 -60.0 -19.6 -0.6 61.4 7.9 34 37 A R H <<5S+ 0 0 143 -4,-0.8 -1,-0.3 -3,-0.5 -2,-0.2 0.528 117.6 40.2 -98.9 -8.8 0.1 58.4 10.2 35 38 A D T <<5S- 0 0 105 -3,-1.5 -3,-0.1 -4,-0.6 -2,-0.1 0.673 138.5 -15.7-100.1 -99.1 2.1 56.4 7.7 36 39 A T T 5S- 0 0 13 -31,-0.4 -3,-0.2 2,-0.3 3,-0.1 0.755 82.0-126.7 -79.4 -28.8 4.6 58.4 5.5 37 40 A G S + 0 0 80 -2,-0.4 4,-1.4 1,-0.2 -1,-0.0 -0.483 40.0 170.1 -73.3 81.0 -5.0 74.6 -13.7 48 51 A V H > + 0 0 7 -2,-2.1 4,-1.7 1,-0.2 -1,-0.2 0.754 69.6 62.3 -65.3 -25.3 -1.7 73.2 -12.8 49 52 A Q H > S+ 0 0 110 2,-0.2 4,-1.8 1,-0.2 3,-0.3 0.973 103.2 44.4 -70.0 -52.6 -0.7 73.3 -16.4 50 53 A R H > S+ 0 0 95 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.862 110.4 61.1 -59.0 -33.6 -0.9 77.1 -16.9 51 54 A L H X S+ 0 0 1 -4,-1.4 4,-1.8 1,-0.2 -1,-0.2 0.919 105.2 42.8 -59.7 -49.4 0.9 77.4 -13.5 52 55 A S H X S+ 0 0 19 -4,-1.7 4,-2.6 -3,-0.3 -1,-0.2 0.870 114.8 52.7 -68.1 -33.1 4.1 75.6 -14.6 53 56 A Q H X S+ 0 0 106 -4,-1.8 4,-2.9 2,-0.2 -2,-0.2 0.975 110.4 43.0 -66.4 -57.3 4.1 77.5 -17.9 54 57 A K H X S+ 0 0 71 -4,-2.6 4,-2.8 1,-0.2 -1,-0.2 0.888 117.3 49.6 -55.0 -44.2 3.9 81.0 -16.5 55 58 A T H X S+ 0 0 0 -4,-1.8 4,-2.4 -5,-0.3 5,-0.2 0.926 109.4 49.4 -61.0 -49.6 6.4 80.1 -13.9 56 59 A K H X S+ 0 0 136 -4,-2.6 4,-2.0 1,-0.2 5,-0.2 0.941 111.4 51.8 -57.7 -43.2 8.8 78.6 -16.4 57 60 A E H X S+ 0 0 99 -4,-2.9 4,-2.1 1,-0.2 5,-0.2 0.947 108.3 51.4 -57.6 -49.9 8.4 81.8 -18.4 58 61 A F H X S+ 0 0 3 -4,-2.8 4,-2.1 1,-0.2 -2,-0.2 0.944 110.8 45.9 -52.8 -56.8 9.2 83.9 -15.3 59 62 A H H < S+ 0 0 6 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.809 114.5 46.5 -61.5 -31.8 12.5 82.1 -14.4 60 63 A M H < S+ 0 0 107 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.846 118.5 39.4 -82.6 -29.7 13.9 82.0 -17.9 61 64 A S H < S+ 0 0 64 -4,-2.1 -2,-0.2 -5,-0.2 2,-0.2 0.679 84.5 102.9 -93.5 -22.8 13.1 85.6 -18.8 62 65 A I < - 0 0 8 -4,-2.1 70,-0.0 -5,-0.2 -4,-0.0 -0.476 65.9-138.8 -64.7 130.3 13.9 87.5 -15.6 63 66 A T >> - 0 0 48 -2,-0.2 4,-2.3 1,-0.1 3,-0.6 -0.562 18.1-110.9 -90.8 159.4 17.3 89.3 -15.9 64 67 A P H 3> S+ 0 0 86 0, 0.0 4,-2.6 0, 0.0 5,-0.1 0.796 118.2 53.4 -57.6 -33.0 20.0 89.6 -13.3 65 68 A E H 3> S+ 0 0 120 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.844 110.4 48.9 -70.9 -33.7 19.5 93.3 -12.8 66 69 A E H <> S+ 0 0 15 -3,-0.6 4,-0.9 2,-0.2 -1,-0.2 0.890 109.9 51.1 -69.9 -40.5 15.9 92.6 -12.2 67 70 A K H >X S+ 0 0 22 -4,-2.3 4,-1.4 1,-0.2 3,-1.3 0.964 111.1 48.2 -60.8 -47.7 16.8 89.8 -9.7 68 71 A W H 3< S+ 0 0 116 -4,-2.6 3,-0.4 1,-0.3 -1,-0.2 0.885 108.8 54.1 -59.4 -41.3 19.1 92.3 -7.9 69 72 A D H 3< S+ 0 0 104 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.673 116.9 37.4 -69.6 -13.8 16.4 94.9 -7.9 70 73 A L H << S+ 0 0 14 -3,-1.3 17,-2.3 -4,-0.9 -1,-0.2 0.462 89.0 125.8-111.5 -10.4 14.0 92.4 -6.2 71 74 A A B < -h 87 0B 0 -4,-1.4 17,-0.2 -3,-0.4 8,-0.1 -0.132 61.4-115.0 -52.4 146.3 16.5 90.7 -4.0 72 75 A I >> - 0 0 1 15,-2.3 4,-2.8 12,-0.1 3,-2.3 -0.289 35.8 -92.7 -77.2 168.8 15.8 90.5 -0.2 73 76 A R T 34 S+ 0 0 29 9,-3.2 10,-0.1 6,-0.4 -1,-0.1 0.779 120.9 67.4 -53.0 -35.1 17.9 92.2 2.4 74 77 A A T 34 S+ 0 0 14 8,-0.3 -1,-0.3 9,-0.2 3,-0.1 0.698 119.3 22.3 -61.5 -19.4 20.2 89.2 3.0 75 78 A Y T <4 S+ 0 0 30 -3,-2.3 2,-0.8 1,-0.2 -2,-0.2 0.749 128.3 42.9-111.2 -51.9 21.5 89.8 -0.6 76 79 A N >< - 0 0 5 -4,-2.8 3,-1.6 1,-0.1 -1,-0.2 -0.824 66.4-162.6-105.3 95.7 20.8 93.4 -1.4 77 80 A K T 3 S+ 0 0 166 -2,-0.8 -1,-0.1 1,-0.3 3,-0.1 0.676 82.3 71.1 -48.6 -19.9 21.7 95.5 1.7 78 81 A E T 3 S+ 0 0 144 1,-0.2 2,-1.9 -6,-0.1 -1,-0.3 0.858 81.9 68.0 -69.8 -41.4 19.6 98.4 0.2 79 82 A H X + 0 0 32 -3,-1.6 3,-2.1 1,-0.2 -6,-0.4 -0.488 58.2 168.4 -83.9 73.1 16.1 96.9 0.7 80 83 A Q T 3 S+ 0 0 103 -2,-1.9 -1,-0.2 1,-0.3 -2,-0.1 0.777 73.0 56.2 -57.4 -26.2 16.1 97.0 4.5 81 84 A D T 3 S+ 0 0 135 -3,-0.2 2,-0.8 1,-0.1 -1,-0.3 0.451 86.8 88.2 -87.2 -1.2 12.4 96.3 4.5 82 85 A Q < + 0 0 22 -3,-2.1 -9,-3.2 1,-0.2 -8,-0.3 -0.832 38.5 137.4-103.8 104.6 12.6 93.1 2.5 83 86 A V S S+ 0 0 46 -2,-0.8 -9,-0.2 -11,-0.2 -1,-0.2 0.807 83.2 5.9-108.7 -47.8 13.2 90.1 4.8 84 87 A R S S+ 0 0 14 1,-0.1 2,-0.2 -11,-0.0 17,-0.2 0.816 115.7 72.6-102.2 -50.9 10.9 87.3 3.5 85 88 A A S S+ 0 0 0 15,-0.1 2,-0.3 -14,-0.1 17,-0.2 -0.513 81.7 38.0 -75.8 135.4 9.4 88.7 0.3 86 89 A G E S- I 0 101B 0 15,-2.5 15,-2.9 -2,-0.2 2,-0.3 -0.861 92.2 -28.1 128.5-165.8 11.4 89.1 -2.8 87 90 A Y E -hI 71 100B 0 -17,-2.3 -15,-2.3 -2,-0.3 2,-0.6 -0.642 38.8-151.7 -93.2 144.7 14.2 87.3 -4.8 88 91 A Y E - 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