==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER B-LACTAM ANTIBIOTIC 22-JUL-98 1BLZ . COMPND 2 MOLECULE: ISOPENICILLIN N SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: EMERICELLA NIDULANS; . AUTHOR P.L.ROACH,I.J.CLIFTON,C.M.H.HENSGENS,N.SHIBATA, . 327 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15043.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 217 66.4 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 16.5 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 . 25 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 80 24.5 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 5 A S 0 0 125 0, 0.0 236,-2.1 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 -56.5 -9.9 46.2 -6.3 2 6 A K B -a 237 0A 155 234,-0.2 236,-0.2 1,-0.1 2,-0.1 -0.665 360.0-125.6 -88.0 135.5 -8.1 43.0 -7.4 3 7 A A - 0 0 5 234,-2.9 2,-1.0 -2,-0.4 236,-0.3 -0.445 24.3-109.4 -73.5 145.9 -4.6 43.3 -8.9 4 8 A N + 0 0 107 -2,-0.1 31,-0.4 234,-0.1 33,-0.3 -0.622 50.1 162.0 -78.2 99.8 -3.8 41.7 -12.2 5 9 A V - 0 0 22 -2,-1.0 33,-0.2 31,-0.1 -1,-0.1 -0.878 24.4-151.4-123.0 99.3 -1.5 38.8 -11.3 6 10 A P - 0 0 44 0, 0.0 33,-2.9 0, 0.0 2,-0.6 -0.303 12.6-125.8 -73.4 156.4 -1.3 36.2 -14.1 7 11 A K E -f 39 0B 123 31,-0.2 2,-0.5 33,-0.1 33,-0.2 -0.898 29.5-165.7 -97.0 118.4 -0.6 32.4 -13.7 8 12 A I E -f 40 0B 1 31,-3.2 33,-2.5 -2,-0.6 2,-0.8 -0.943 19.9-135.9-112.5 123.5 2.4 31.5 -15.9 9 13 A D E -f 41 0B 70 -2,-0.5 33,-0.2 31,-0.2 31,-0.1 -0.673 24.8-178.7 -73.9 105.3 3.3 27.8 -16.7 10 14 A V > + 0 0 1 31,-2.0 3,-1.5 -2,-0.8 4,-0.3 0.402 48.3 107.6 -94.0 8.1 7.1 27.8 -16.1 11 15 A S G > + 0 0 53 30,-0.4 3,-2.0 1,-0.3 4,-0.3 0.861 69.1 63.5 -57.6 -35.9 7.7 24.2 -17.1 12 16 A P G > S+ 0 0 35 0, 0.0 3,-1.7 0, 0.0 5,-0.3 0.830 89.2 70.5 -60.7 -22.1 9.4 25.0 -20.5 13 17 A L G < S+ 0 0 2 -3,-1.5 -2,-0.2 1,-0.3 141,-0.1 0.648 95.1 54.3 -70.8 -10.0 12.2 26.8 -18.5 14 18 A F G < S+ 0 0 109 -3,-2.0 -1,-0.3 -4,-0.3 -3,-0.1 0.519 109.3 54.3 -94.6 -9.9 13.5 23.4 -17.3 15 19 A G S < S- 0 0 33 -3,-1.7 6,-0.0 -4,-0.3 0, 0.0 -0.174 88.1-101.9-111.6-159.6 13.8 21.9 -20.8 16 20 A D S S+ 0 0 144 -2,-0.1 2,-1.2 4,-0.0 -3,-0.1 0.198 72.7 114.8-118.0 19.4 15.4 22.5 -24.2 17 21 A D > - 0 0 99 -5,-0.3 4,-2.0 1,-0.2 -2,-0.1 -0.754 44.5-170.9 -92.2 96.3 12.6 23.9 -26.4 18 22 A Q H > S+ 0 0 106 -2,-1.2 4,-1.7 1,-0.2 -1,-0.2 0.828 80.1 51.5 -60.4 -38.9 13.9 27.5 -27.0 19 23 A A H > S+ 0 0 51 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.915 109.0 52.3 -65.5 -38.5 10.8 28.9 -28.7 20 24 A A H > S+ 0 0 14 1,-0.2 4,-1.4 2,-0.2 -2,-0.2 0.900 107.3 53.7 -64.4 -37.7 8.7 27.7 -25.8 21 25 A K H X S+ 0 0 4 -4,-2.0 4,-2.6 -9,-0.2 -1,-0.2 0.884 105.7 52.7 -63.1 -41.0 11.1 29.4 -23.4 22 26 A M H X S+ 0 0 112 -4,-1.7 4,-2.2 1,-0.2 -1,-0.2 0.913 105.0 54.5 -62.5 -34.4 10.7 32.8 -25.3 23 27 A R H X S+ 0 0 153 -4,-1.8 4,-1.0 1,-0.2 -1,-0.2 0.823 109.8 47.9 -71.3 -29.9 6.9 32.6 -25.0 24 28 A V H X S+ 0 0 5 -4,-1.4 4,-2.1 2,-0.2 3,-0.4 0.919 108.2 55.1 -70.5 -44.1 7.4 32.2 -21.2 25 29 A A H X S+ 0 0 3 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.908 103.9 55.0 -54.7 -38.3 9.8 35.2 -21.1 26 30 A Q H X S+ 0 0 118 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.906 106.7 50.1 -63.3 -38.4 7.2 37.4 -22.8 27 31 A Q H X S+ 0 0 73 -4,-1.0 4,-2.2 -3,-0.4 -1,-0.2 0.900 110.3 50.4 -66.7 -38.7 4.7 36.6 -20.1 28 32 A I H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.918 110.5 50.4 -62.6 -42.6 7.3 37.5 -17.4 29 33 A D H X S+ 0 0 19 -4,-2.5 4,-1.7 -5,-0.2 -2,-0.2 0.947 109.8 49.1 -61.6 -47.0 8.1 40.8 -19.2 30 34 A A H X S+ 0 0 41 -4,-2.3 4,-0.6 2,-0.2 -1,-0.2 0.922 113.3 46.1 -61.7 -44.3 4.4 41.8 -19.4 31 35 A A H ><>S+ 0 0 5 -4,-2.2 5,-2.4 1,-0.2 3,-1.0 0.914 110.7 53.7 -66.2 -37.8 3.8 41.1 -15.7 32 36 A S H 3<5S+ 0 0 11 -4,-2.5 230,-0.5 1,-0.3 -1,-0.2 0.784 111.2 45.3 -66.6 -28.5 7.0 42.9 -14.7 33 37 A R H 3<5S+ 0 0 151 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.517 118.0 45.2 -91.5 -6.7 5.9 46.1 -16.5 34 38 A D T <<5S- 0 0 105 -3,-1.0 -3,-0.1 -4,-0.6 -2,-0.1 0.632 135.3 -21.6-101.5-103.2 2.4 46.0 -15.1 35 39 A T T 5S- 0 0 11 -31,-0.4 -3,-0.2 2,-0.2 -4,-0.1 0.686 82.6-120.6 -84.0 -20.5 1.8 45.3 -11.4 36 40 A G S + 0 0 100 -2,-0.3 4,-1.8 1,-0.2 3,-0.1 -0.579 37.4 169.8 -80.5 87.6 5.6 19.1 -3.6 47 51 A V H > S+ 0 0 18 -2,-1.7 4,-2.3 1,-0.2 -1,-0.2 0.780 70.6 61.1 -76.3 -27.3 4.2 22.1 -1.7 48 52 A Q H > S+ 0 0 130 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.904 107.8 44.4 -64.6 -41.1 1.7 20.1 0.2 49 53 A R H > S+ 0 0 116 2,-0.2 4,-2.6 1,-0.2 5,-0.3 0.913 111.4 54.4 -68.3 -41.6 4.6 18.1 1.9 50 54 A L H X S+ 0 0 3 -4,-1.8 4,-2.1 1,-0.2 5,-0.2 0.936 110.6 46.3 -52.7 -49.6 6.5 21.4 2.5 51 55 A S H X S+ 0 0 29 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.914 112.5 50.1 -63.7 -40.0 3.4 22.8 4.3 52 56 A Q H X S+ 0 0 71 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.902 112.8 44.4 -68.1 -44.0 2.9 19.6 6.4 53 57 A K H X S+ 0 0 67 -4,-2.6 4,-1.8 2,-0.2 -1,-0.2 0.880 113.9 51.0 -67.8 -37.2 6.6 19.3 7.6 54 58 A T H X S+ 0 0 3 -4,-2.1 4,-2.7 -5,-0.3 5,-0.2 0.900 110.6 49.0 -65.4 -42.3 6.7 23.1 8.3 55 59 A K H X S+ 0 0 73 -4,-2.1 4,-2.4 -5,-0.2 -2,-0.2 0.938 107.3 54.8 -64.3 -40.0 3.4 22.8 10.4 56 60 A E H X S+ 0 0 91 -4,-2.2 4,-0.9 1,-0.2 -1,-0.2 0.908 113.0 44.3 -59.5 -40.4 4.8 19.8 12.3 57 61 A F H >X S+ 0 0 3 -4,-1.8 4,-1.7 2,-0.2 3,-0.8 0.956 113.3 47.7 -69.3 -51.0 7.9 22.0 13.3 58 62 A H H 3< S+ 0 0 6 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.854 115.2 45.7 -62.3 -36.9 6.0 25.2 14.2 59 63 A M H 3< S+ 0 0 102 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.598 116.3 43.9 -85.2 -11.4 3.5 23.4 16.4 60 64 A S H << S+ 0 0 61 -4,-0.9 -2,-0.2 -3,-0.8 -1,-0.2 0.628 85.0 104.5-107.4 -13.1 6.0 21.2 18.2 61 65 A I < - 0 0 15 -4,-1.7 70,-0.0 -5,-0.1 -4,-0.0 -0.361 58.2-149.0 -70.0 142.0 8.8 23.7 19.1 62 66 A T > - 0 0 57 -2,-0.1 4,-2.2 1,-0.1 3,-0.3 -0.703 26.8-104.9-111.9 161.9 9.0 24.9 22.7 63 67 A P H > S+ 0 0 92 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.868 120.1 55.8 -51.3 -40.6 10.0 28.1 24.5 64 68 A E H > S+ 0 0 129 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.946 109.2 46.8 -56.7 -47.6 13.3 26.4 25.6 65 69 A E H > S+ 0 0 17 -3,-0.3 4,-1.4 2,-0.2 -1,-0.2 0.881 109.0 54.7 -66.0 -37.9 14.2 25.5 22.0 66 70 A K H X S+ 0 0 34 -4,-2.2 4,-1.0 2,-0.2 3,-0.3 0.929 108.5 47.2 -63.8 -43.5 13.4 29.1 20.8 67 71 A W H >< S+ 0 0 136 -4,-2.2 3,-0.6 1,-0.2 -1,-0.2 0.930 111.3 53.5 -62.1 -38.5 15.7 30.7 23.3 68 72 A D H 3< S+ 0 0 109 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.749 117.6 35.8 -68.7 -25.1 18.4 28.2 22.3 69 73 A L H 3< S+ 0 0 10 -4,-1.4 17,-2.2 -3,-0.3 -1,-0.2 0.396 91.3 133.0-104.2 -0.4 18.0 29.0 18.6 70 74 A A B << -h 86 0B 0 -4,-1.0 17,-0.2 -3,-0.6 11,-0.1 -0.109 53.5-121.4 -61.7 143.3 17.4 32.8 18.9 71 75 A I >> - 0 0 3 15,-2.2 3,-1.9 1,-0.1 4,-1.3 -0.258 38.4 -94.1 -71.5 167.3 19.1 35.5 16.9 72 76 A R T 34 S+ 0 0 24 9,-3.1 10,-0.1 6,-0.4 -1,-0.1 0.801 119.7 67.3 -55.3 -34.3 21.1 38.4 18.6 73 77 A A T 34 S+ 0 0 61 8,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.782 116.5 27.5 -61.4 -23.0 18.1 40.8 18.7 74 78 A Y T <4 S+ 0 0 46 -3,-1.9 2,-0.3 1,-0.2 -1,-0.2 0.524 128.5 38.8-111.3 -16.1 16.4 38.4 21.2 75 79 A N >< - 0 0 25 -4,-1.3 3,-2.0 3,-0.1 -1,-0.2 -0.840 58.5-163.2-142.8 103.0 19.4 36.7 22.9 76 80 A K T 3 S+ 0 0 183 -2,-0.3 3,-0.3 1,-0.3 -4,-0.1 0.665 88.1 68.6 -61.7 -18.4 22.6 38.7 23.7 77 81 A E T 3 S+ 0 0 170 1,-0.2 2,-0.6 2,-0.1 -1,-0.3 0.641 89.3 67.0 -69.7 -23.5 24.6 35.5 24.1 78 82 A H X + 0 0 39 -3,-2.0 3,-1.5 1,-0.2 -6,-0.4 -0.425 55.8 154.7-102.4 62.8 24.4 34.8 20.3 79 83 A Q T 3 S+ 0 0 129 -2,-0.6 -1,-0.2 -3,-0.3 -7,-0.1 0.729 70.5 55.8 -63.7 -24.7 26.4 37.6 18.9 80 84 A D T 3 S+ 0 0 135 -3,-0.2 2,-1.1 1,-0.1 3,-0.3 0.534 89.9 84.4 -83.6 -9.7 27.3 35.7 15.7 81 85 A Q < + 0 0 25 -3,-1.5 -9,-3.1 1,-0.2 -8,-0.3 -0.706 40.5 135.0 -96.2 89.6 23.6 35.1 14.8 82 86 A V S S+ 0 0 98 -2,-1.1 -1,-0.2 -11,-0.2 -9,-0.2 0.860 85.3 11.1 -96.5 -43.9 22.3 38.1 13.0 83 87 A R S S+ 0 0 19 -3,-0.3 2,-0.4 1,-0.1 17,-0.1 0.828 113.9 68.8-101.8 -46.9 20.4 36.4 10.1 84 88 A A S S+ 0 0 0 38,-0.1 2,-0.3 15,-0.1 17,-0.2 -0.722 81.4 35.3 -89.2 134.1 20.1 32.7 10.9 85 89 A G E S- I 0 100B 1 15,-2.0 15,-2.5 -2,-0.4 2,-0.3 -0.881 92.4 -20.3 133.2-160.8 18.0 31.2 13.7 86 90 A Y E -hI 70 99B 0 -17,-2.2 -15,-2.2 -2,-0.3 2,-0.6 -0.657 39.4-159.5 -94.0 133.9 14.7 31.9 15.5 87 91 A Y E - I 0 98B 25 11,-3.1 11,-2.0 -2,-0.3 2,-0.1 -0.951 28.5-141.0-111.3 101.6 12.9 35.2 15.5 88 92 A L - 0 0 16 -2,-0.6 2,-0.1 9,-0.2 8,-0.1 -0.328 3.6-126.2 -72.7 153.6 10.6 35.1 18.6 89 93 A S - 0 0 31 6,-0.1 6,-0.2 -2,-0.1 8,-0.1 -0.458 19.8-134.9 -79.6 163.0 7.0 36.4 19.1 90 94 A I B >> -O 94 0C 80 4,-2.1 4,-2.8 -2,-0.1 3,-2.8 -0.928 26.8-125.6-122.9 97.2 6.5 38.8 22.0 91 95 A P T 34 S+ 0 0 116 0, 0.0 4,-0.1 0, 0.0 0, 0.0 -0.142 93.1 11.4 -49.2 128.6 3.3 37.6 23.7 92 96 A G T 34 S+ 0 0 58 98,-0.1 102,-0.4 1,-0.1 101,-0.1 0.362 136.5 43.3 84.9 -5.9 0.8 40.4 24.0 93 97 A K T <4 S+ 0 0 135 -3,-2.8 2,-0.4 1,-0.3 -1,-0.1 0.627 111.9 31.7-136.1 -42.1 2.8 42.7 21.7 94 98 A K B < -O 90 0C 31 -4,-2.8 -4,-2.1 1,-0.1 -1,-0.3 -0.978 53.6-174.8-130.9 120.1 4.2 41.0 18.5 95 99 A A + 0 0 7 -2,-0.4 -1,-0.1 -6,-0.2 -6,-0.1 0.890 55.6 83.6 -82.8 -43.9 2.3 38.1 16.9 96 100 A V + 0 0 30 89,-0.1 2,-0.3 110,-0.1 89,-0.2 -0.318 49.1 176.0 -68.2 147.5 4.6 36.8 14.1 97 101 A E E + J 0 184B 8 87,-1.8 87,-3.1 -8,-0.1 2,-0.3 -0.971 5.5 174.0-142.5 154.4 7.4 34.4 14.7 98 102 A S E -IJ 87 183B 5 -11,-2.0 -11,-3.1 -2,-0.3 2,-0.4 -0.986 28.7-133.4-159.0 167.6 9.8 32.7 12.2 99 103 A F E -IJ 86 182B 0 83,-1.4 83,-2.7 -2,-0.3 2,-0.4 -0.995 23.9-164.6-126.7 120.6 12.9 30.5 11.5 100 104 A C E +IJ 85 181B 5 -15,-2.5 -15,-2.0 -2,-0.4 2,-0.3 -0.871 8.4 178.4-110.6 133.2 15.5 31.7 9.0 101 105 A Y E - 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0 0 165 -3,-1.0 -3,-0.2 -4,-0.3 -2,-0.1 0.859 37.4-176.8 60.5 40.0 34.1 36.4 9.0 117 121 A T > < - 0 0 16 -5,-2.0 3,-1.7 1,-0.1 -1,-0.2 -0.502 33.4 -99.4 -70.2 131.9 32.6 38.2 6.0 118 122 A P T 3 S+ 0 0 55 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.087 105.6 24.2 -48.5 146.6 29.4 40.1 6.8 119 123 A T T 3 S+ 0 0 20 1,-0.2 2,-0.4 -3,-0.1 -2,-0.1 0.191 97.3 107.6 75.7 -4.3 26.1 38.4 5.9 120 124 A H < + 0 0 18 -3,-1.7 2,-0.3 -8,-0.2 -1,-0.2 -0.825 40.7 158.2-103.4 128.0 27.6 34.9 6.0 121 125 A E - 0 0 23 -2,-0.4 2,-0.4 -3,-0.1 -15,-0.1 -0.991 42.1-112.1-144.2 153.2 26.7 32.5 8.9 122 126 A V - 0 0 59 -2,-0.3 -15,-0.1 -9,-0.1 -38,-0.1 -0.753 46.3-110.2 -80.5 129.7 26.6 28.8 9.8 123 127 A N - 0 0 19 -17,-0.5 2,-0.3 -2,-0.4 -22,-0.1 -0.252 23.3-142.8 -62.9 151.4 23.0 27.5 10.2 124 128 A V - 0 0 36 -55,-0.1 -39,-0.1 0, 0.0 -55,-0.1 -0.886 19.7-171.0-112.8 140.4 21.6 26.5 13.6 125 129 A W - 0 0 45 -2,-0.3 3,-0.1 -24,-0.0 -24,-0.0 -0.965 22.8-110.1-133.7 150.1 19.2 23.5 14.0 126 130 A P - 0 0 18 0, 0.0 2,-0.2 0, 0.0 9,-0.1 -0.128 57.3 -70.4 -67.7 170.6 16.9 21.9 16.7 127 131 A D >> - 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