==== 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 1QJE . COMPND 2 MOLECULE: ISOPENICILLIN N SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: EMERICELLA NIDULANS; . AUTHOR N.I.BURZLAFF,I.J.CLIFTON,P.J.RUTLEDGE,P.L.ROACH, . 327 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14554.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 223 68.2 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 . 29 8.9 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 . 81 24.8 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 5 A S 0 0 114 0, 0.0 236,-2.3 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 142.8 -10.2 44.8 -6.3 2 6 A K B -a 237 0A 150 234,-0.2 2,-0.2 1,-0.1 236,-0.2 -0.642 360.0-126.6 -86.6 131.4 -8.2 41.6 -7.3 3 7 A A - 0 0 4 234,-3.0 2,-0.9 -2,-0.4 236,-0.3 -0.470 26.4-107.3 -73.4 145.3 -4.8 42.0 -8.7 4 8 A N + 0 0 103 -2,-0.2 31,-0.4 234,-0.1 33,-0.4 -0.654 49.2 163.9 -71.1 105.8 -3.9 40.4 -12.0 5 9 A V - 0 0 20 -2,-0.9 33,-0.2 31,-0.1 234,-0.0 -0.864 23.0-153.9-128.1 92.4 -1.8 37.5 -11.0 6 10 A P - 0 0 44 0, 0.0 33,-2.9 0, 0.0 2,-0.6 -0.299 13.8-125.8 -70.4 150.6 -1.5 35.1 -14.0 7 11 A K E -f 39 0B 111 31,-0.2 2,-0.5 33,-0.1 33,-0.2 -0.877 29.4-165.7 -93.3 118.4 -0.8 31.4 -13.6 8 12 A I E -f 40 0B 0 31,-3.1 33,-2.6 -2,-0.6 2,-0.9 -0.955 19.8-136.3-114.0 121.6 2.2 30.5 -15.7 9 13 A D E -f 41 0B 65 -2,-0.5 33,-0.2 31,-0.2 31,-0.1 -0.664 25.5-179.7 -74.8 107.7 3.0 26.9 -16.6 10 14 A V > + 0 0 0 31,-2.2 3,-2.1 -2,-0.9 4,-0.3 0.426 48.2 106.7 -92.5 2.9 6.8 27.0 -16.0 11 15 A S G > + 0 0 53 30,-0.4 3,-1.9 1,-0.3 4,-0.3 0.817 69.1 64.3 -57.2 -31.9 7.5 23.3 -16.9 12 16 A P G > S+ 0 0 34 0, 0.0 3,-1.8 0, 0.0 5,-0.4 0.797 89.0 70.4 -61.7 -21.3 9.1 24.1 -20.2 13 17 A L G < S+ 0 0 1 -3,-2.1 -2,-0.2 1,-0.3 141,-0.1 0.626 94.1 56.2 -71.7 -9.8 11.9 25.9 -18.3 14 18 A F G < S+ 0 0 108 -3,-1.9 -1,-0.3 -4,-0.3 -3,-0.1 0.485 109.2 54.5 -91.3 -6.7 13.1 22.6 -17.1 15 19 A G S < S- 0 0 30 -3,-1.8 0, 0.0 -4,-0.3 0, 0.0 -0.205 87.7-101.3-115.4-158.6 13.5 21.2 -20.6 16 20 A D S S+ 0 0 140 -2,-0.1 2,-1.1 5,-0.0 3,-0.1 0.115 72.9 115.1-118.0 14.2 15.0 21.8 -24.1 17 21 A D > - 0 0 94 -5,-0.4 4,-2.0 1,-0.2 5,-0.1 -0.774 43.4-174.3 -88.9 99.2 12.2 23.2 -26.1 18 22 A Q H > S+ 0 0 100 -2,-1.1 4,-2.1 1,-0.2 -1,-0.2 0.889 79.3 49.3 -67.3 -37.9 13.6 26.7 -26.7 19 23 A A H > S+ 0 0 50 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.908 111.3 50.7 -63.8 -40.2 10.6 28.2 -28.5 20 24 A A H > S+ 0 0 14 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.888 108.4 53.3 -65.6 -33.4 8.4 26.9 -25.7 21 25 A K H X S+ 0 0 4 -4,-2.0 4,-2.7 1,-0.2 -2,-0.2 0.922 106.4 52.5 -66.2 -41.3 10.8 28.5 -23.2 22 26 A M H X S+ 0 0 104 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.872 105.5 54.2 -63.7 -36.2 10.5 31.8 -25.0 23 27 A R H X S+ 0 0 152 -4,-2.0 4,-1.2 1,-0.2 -1,-0.2 0.870 110.3 46.6 -67.7 -33.1 6.7 31.6 -24.8 24 28 A V H X S+ 0 0 4 -4,-1.7 4,-2.2 2,-0.2 3,-0.4 0.917 108.9 55.5 -67.0 -44.4 7.0 31.2 -21.0 25 29 A A H X S+ 0 0 2 -4,-2.7 4,-2.8 1,-0.3 -2,-0.2 0.876 103.6 55.2 -55.4 -40.0 9.5 34.1 -20.9 26 30 A Q H X S+ 0 0 115 -4,-2.3 4,-2.4 2,-0.2 -1,-0.3 0.869 107.3 49.2 -61.3 -45.0 6.9 36.3 -22.6 27 31 A Q H X S+ 0 0 73 -4,-1.2 4,-2.3 -3,-0.4 -1,-0.2 0.866 111.4 49.1 -61.5 -38.8 4.4 35.5 -19.9 28 32 A I H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 -2,-0.2 0.921 110.8 51.1 -63.7 -45.3 7.0 36.3 -17.2 29 33 A D H X S+ 0 0 16 -4,-2.8 4,-2.0 1,-0.2 -2,-0.2 0.943 111.3 47.8 -57.6 -48.7 7.8 39.6 -19.0 30 34 A A H X S+ 0 0 42 -4,-2.4 4,-0.9 2,-0.2 -1,-0.2 0.942 114.0 45.2 -61.9 -43.7 4.2 40.6 -19.1 31 35 A A H ><>S+ 0 0 4 -4,-2.3 5,-2.6 1,-0.2 3,-0.5 0.906 111.2 54.0 -67.3 -39.3 3.5 39.8 -15.5 32 36 A S H 3<5S+ 0 0 8 -4,-2.8 230,-0.5 1,-0.2 -1,-0.2 0.818 111.5 45.7 -64.8 -30.7 6.7 41.6 -14.5 33 37 A R H 3<5S+ 0 0 156 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.567 117.7 44.6 -88.6 -10.5 5.6 44.7 -16.3 34 38 A D T <<5S- 0 0 104 -4,-0.9 -3,-0.1 -3,-0.5 -2,-0.1 0.605 135.5 -22.5 -99.2-110.2 2.1 44.6 -15.0 35 39 A T T 5S- 0 0 10 -31,-0.4 -3,-0.2 2,-0.2 -4,-0.1 0.727 82.4-123.1 -78.3 -21.0 1.5 43.9 -11.2 36 40 A G S + 0 0 96 -2,-0.4 4,-1.8 1,-0.2 5,-0.1 -0.595 36.4 169.3 -83.2 89.4 5.4 18.6 -3.5 47 51 A V H > S+ 0 0 14 -2,-1.5 4,-2.6 1,-0.2 -1,-0.2 0.801 70.2 61.1 -78.0 -28.3 4.0 21.6 -1.7 48 52 A Q H > S+ 0 0 127 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.908 108.1 45.4 -63.7 -41.8 1.5 19.6 0.3 49 53 A R H > S+ 0 0 115 2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.906 110.2 54.2 -70.0 -38.7 4.3 17.6 1.9 50 54 A L H X S+ 0 0 1 -4,-1.8 4,-2.2 2,-0.2 5,-0.2 0.921 110.8 47.3 -52.8 -49.8 6.3 20.8 2.5 51 55 A S H X S+ 0 0 25 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.917 112.3 48.6 -61.9 -41.5 3.3 22.2 4.3 52 56 A Q H X S+ 0 0 70 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.930 112.4 46.1 -67.6 -42.4 2.8 19.1 6.4 53 57 A K H X S+ 0 0 64 -4,-2.9 4,-1.8 2,-0.2 -1,-0.2 0.862 113.4 50.7 -67.0 -33.6 6.4 18.8 7.5 54 58 A T H X S+ 0 0 2 -4,-2.2 4,-3.0 -5,-0.3 5,-0.3 0.899 110.1 50.3 -66.6 -43.7 6.5 22.5 8.3 55 59 A K H X S+ 0 0 77 -4,-2.5 4,-2.4 -5,-0.2 5,-0.3 0.933 107.6 53.5 -59.3 -45.9 3.3 22.2 10.4 56 60 A E H X S+ 0 0 93 -4,-2.5 4,-1.0 1,-0.2 -1,-0.2 0.917 113.1 44.1 -56.6 -42.2 4.7 19.2 12.2 57 61 A F H >X S+ 0 0 3 -4,-1.8 4,-2.2 2,-0.2 3,-0.7 0.967 114.4 46.7 -63.0 -57.1 7.8 21.3 13.1 58 62 A H H 3< S+ 0 0 7 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.847 114.9 46.4 -60.6 -34.8 5.9 24.5 14.1 59 63 A M H 3< S+ 0 0 99 -4,-2.4 -1,-0.2 -5,-0.3 -2,-0.2 0.749 117.5 41.1 -84.7 -16.3 3.4 22.8 16.2 60 64 A S H << S+ 0 0 58 -4,-1.0 -2,-0.2 -3,-0.7 -1,-0.2 0.691 84.4 103.7-106.2 -17.9 5.8 20.6 18.1 61 65 A I < - 0 0 11 -4,-2.2 70,-0.0 -5,-0.1 -4,-0.0 -0.369 61.9-143.4 -65.5 144.7 8.8 22.8 18.8 62 66 A T > - 0 0 53 1,-0.1 4,-2.0 -2,-0.1 3,-0.2 -0.583 23.3-104.5-106.4 163.1 8.8 24.0 22.4 63 67 A P H > S+ 0 0 90 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.877 120.5 54.2 -55.5 -37.9 9.8 27.3 24.1 64 68 A E H > S+ 0 0 123 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.922 109.2 47.4 -60.8 -42.5 13.1 25.7 25.3 65 69 A E H > S+ 0 0 13 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.896 107.6 57.1 -63.2 -40.1 14.0 24.8 21.8 66 70 A K H X S+ 0 0 29 -4,-2.0 4,-0.5 2,-0.2 3,-0.3 0.912 108.8 45.0 -62.4 -47.1 13.1 28.2 20.5 67 71 A W H >< S+ 0 0 130 -4,-2.2 3,-1.1 1,-0.2 -1,-0.2 0.916 111.4 53.9 -58.5 -44.4 15.6 29.9 22.9 68 72 A D H 3< S+ 0 0 104 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.727 117.8 35.5 -65.4 -25.9 18.2 27.3 22.0 69 73 A L H 3< S+ 0 0 11 -4,-1.4 17,-2.2 -3,-0.3 -1,-0.3 0.337 91.5 134.8-101.8 -0.7 17.8 28.1 18.3 70 74 A A B << -h 86 0B 0 -3,-1.1 17,-0.2 -4,-0.5 11,-0.1 -0.209 54.7-122.3 -66.9 141.6 17.2 31.8 18.7 71 75 A I >> - 0 0 2 15,-2.3 3,-2.0 12,-0.1 4,-1.7 -0.257 40.1 -95.9 -66.6 167.4 18.9 34.5 16.5 72 76 A R T 34 S+ 0 0 113 9,-3.1 10,-0.1 6,-0.4 6,-0.1 0.743 119.5 70.8 -62.8 -25.1 20.8 37.2 18.4 73 77 A A T 34 S+ 0 0 55 8,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.744 115.6 25.8 -60.7 -26.8 17.8 39.6 18.4 74 78 A Y T <4 S+ 0 0 45 -3,-2.0 2,-0.4 1,-0.2 -2,-0.2 0.563 130.2 38.8-109.3 -19.5 16.2 37.3 20.9 75 79 A N >< - 0 0 23 -4,-1.7 3,-2.0 3,-0.1 -1,-0.2 -0.878 59.3-161.7-141.0 105.4 19.2 35.6 22.5 76 80 A K T 3 S+ 0 0 184 -2,-0.4 3,-0.3 1,-0.3 -4,-0.1 0.699 87.7 69.2 -62.9 -18.8 22.4 37.6 23.3 77 81 A E T 3 S+ 0 0 166 1,-0.2 2,-0.9 -6,-0.1 -1,-0.3 0.729 88.6 67.1 -73.0 -18.5 24.4 34.4 23.6 78 82 A H X + 0 0 38 -3,-2.0 3,-2.0 1,-0.2 -6,-0.4 -0.445 55.9 156.2-104.6 62.3 24.1 33.7 19.9 79 83 A Q T 3 S+ 0 0 100 -2,-0.9 -1,-0.2 -3,-0.3 -2,-0.1 0.743 70.2 57.2 -63.7 -20.9 26.1 36.5 18.4 80 84 A D T 3 S+ 0 0 125 -3,-0.2 2,-1.1 1,-0.1 3,-0.3 0.621 87.0 86.3 -83.4 -9.0 26.8 34.6 15.2 81 85 A Q < + 0 0 22 -3,-2.0 -9,-3.1 1,-0.2 -8,-0.3 -0.740 38.5 135.7 -96.0 91.7 23.1 34.1 14.4 82 86 A V S S+ 0 0 73 -2,-1.1 -1,-0.2 -11,-0.2 -9,-0.1 0.787 86.6 9.5 -96.9 -41.7 22.0 37.2 12.6 83 87 A R S S+ 0 0 15 -3,-0.3 2,-0.4 1,-0.1 17,-0.2 0.839 114.9 68.3-101.3 -49.9 20.0 35.4 9.8 84 88 A A S S+ 0 0 1 -4,-0.2 2,-0.3 15,-0.1 17,-0.2 -0.706 80.5 37.5 -91.2 131.3 19.7 31.7 10.6 85 89 A G E S- I 0 100B 0 15,-2.1 15,-2.5 -2,-0.4 2,-0.4 -0.889 91.4 -22.3 134.3-160.6 17.7 30.3 13.5 86 90 A Y E -hI 70 99B 0 -17,-2.2 -15,-2.3 -2,-0.3 2,-0.6 -0.685 39.2-159.6 -95.4 137.2 14.4 30.9 15.4 87 91 A Y E - I 0 98B 27 11,-3.1 11,-2.2 -2,-0.4 2,-0.1 -0.958 28.4-141.2-114.2 104.5 12.6 34.3 15.4 88 92 A L - 0 0 14 -2,-0.6 2,-0.1 9,-0.2 8,-0.1 -0.367 1.9-127.6 -77.8 152.0 10.3 34.1 18.4 89 93 A S - 0 0 28 6,-0.1 6,-0.2 -2,-0.1 8,-0.1 -0.404 14.3-141.9 -77.1 167.0 6.8 35.4 18.9 90 94 A I B >> -O 94 0C 78 4,-2.7 4,-3.0 -2,-0.1 3,-2.6 -0.841 22.8-131.0-132.5 92.7 6.1 37.6 21.8 91 95 A P T 34 S+ 0 0 120 0, 0.0 4,-0.1 0, 0.0 0, 0.0 -0.168 93.2 19.1 -53.1 132.0 2.6 36.6 23.2 92 96 A G T 34 S+ 0 0 44 1,-0.1 102,-0.4 100,-0.0 3,-0.1 0.253 136.0 39.1 91.4 -7.7 0.5 39.7 23.6 93 97 A K T <4 S+ 0 0 133 -3,-2.6 2,-0.4 1,-0.3 -1,-0.1 0.599 115.5 26.5-136.2 -44.5 2.7 41.7 21.3 94 98 A K B < -O 90 0C 28 -4,-3.0 -4,-2.7 1,-0.1 -1,-0.3 -0.976 51.9-175.4-137.0 119.7 4.0 39.9 18.2 95 99 A A + 0 0 8 -2,-0.4 -1,-0.1 -6,-0.2 -6,-0.1 0.872 56.6 83.1 -86.4 -42.2 2.2 37.0 16.7 96 100 A V + 0 0 25 110,-0.1 2,-0.3 89,-0.1 89,-0.2 -0.270 49.3 174.6 -69.0 148.2 4.4 35.8 14.0 97 101 A E E + J 0 184B 9 87,-1.7 87,-3.0 -8,-0.1 2,-0.3 -0.983 6.4 173.8-143.5 158.5 7.3 33.5 14.5 98 102 A S E -IJ 87 183B 3 -11,-2.2 -11,-3.1 -2,-0.3 2,-0.4 -0.972 28.0-132.5-162.5 167.8 9.6 31.8 12.1 99 103 A F E -IJ 86 182B 0 83,-1.3 83,-2.9 -2,-0.3 2,-0.4 -0.992 23.2-165.8-131.9 122.8 12.7 29.7 11.4 100 104 A C E +IJ 85 181B 4 -15,-2.5 -15,-2.1 -2,-0.4 2,-0.3 -0.901 7.9 177.3-112.2 139.6 15.2 30.7 8.8 101 105 A Y E - 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0 0 160 -3,-1.1 -3,-0.2 -4,-0.4 -2,-0.1 0.869 38.3-174.9 60.2 41.0 33.5 35.1 8.8 117 121 A T > < - 0 0 15 -5,-2.4 3,-1.6 -6,-0.1 -1,-0.2 -0.495 31.1 -98.5 -68.1 131.8 32.1 36.9 5.7 118 122 A P T 3 S+ 0 0 51 0, 0.0 -1,-0.1 0, 0.0 196,-0.1 -0.109 105.0 21.8 -50.3 144.9 29.0 38.8 6.5 119 123 A T T 3 S+ 0 0 17 1,-0.2 2,-0.5 -3,-0.1 -2,-0.1 0.256 98.4 107.2 77.0 -5.9 25.6 37.2 5.6 120 124 A H < + 0 0 15 -3,-1.6 2,-0.3 -8,-0.2 -1,-0.2 -0.896 41.9 156.8 -98.7 129.3 27.2 33.7 5.7 121 125 A E - 0 0 18 -2,-0.5 2,-0.5 -18,-0.1 -15,-0.1 -0.975 44.1-111.0-145.0 156.7 26.3 31.5 8.7 122 126 A V - 0 0 60 -2,-0.3 -15,-0.1 -42,-0.1 -38,-0.1 -0.779 46.4-111.2 -86.0 128.7 26.2 27.8 9.6 123 127 A N - 0 0 16 -2,-0.5 2,-0.4 -17,-0.5 -22,-0.1 -0.184 23.2-141.2 -58.8 149.8 22.6 26.7 10.0 124 128 A V - 0 0 36 -55,-0.1 -39,-0.1 0, 0.0 -55,-0.1 -0.888 19.7-170.7-111.2 142.4 21.2 25.7 13.4 125 129 A W - 0 0 40 -2,-0.4 3,-0.1 -24,-0.0 -24,-0.0 -0.958 21.8-113.5-133.3 149.4 18.9 22.8 13.8 126 130 A P - 0 0 15 0, 0.0 2,-0.1 0, 0.0 9,-0.1 -0.215 58.2 -66.2 -73.7 174.4 16.7 21.3 16.5 127 131 A D >> - 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