==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 31-JAN-03 1OBN . COMPND 2 MOLECULE: ISOPENICILLIN N SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: EMERICELLA NIDULANS; . AUTHOR A.J.LONG,I.J.CLIFTON,P.L.ROACH,J.E.BALDWIN,C.J.SCHOFIELD, . 329 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14715.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 219 66.6 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 17.0 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 . 31 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 80 24.3 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 3 A S 0 0 179 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 4.6 -14.4 47.1 -2.0 2 4 A V - 0 0 69 236,-0.0 236,-0.1 234,-0.0 234,-0.1 -0.863 360.0-131.4 -93.8 131.4 -10.8 46.1 -2.8 3 5 A S - 0 0 63 -2,-0.5 236,-2.2 234,-0.3 2,-0.4 -0.345 23.0-105.6 -81.1 155.7 -10.2 44.9 -6.4 4 6 A K B -a 239 0A 133 234,-0.2 2,-0.2 1,-0.1 236,-0.2 -0.647 32.9-123.8 -82.8 133.1 -8.3 41.7 -7.3 5 7 A A - 0 0 0 234,-2.8 2,-0.7 -2,-0.4 236,-0.3 -0.510 25.4-108.3 -74.0 147.1 -4.8 42.1 -8.6 6 8 A N + 0 0 100 -2,-0.2 33,-0.4 234,-0.1 31,-0.3 -0.644 49.5 161.5 -76.2 111.6 -3.9 40.6 -11.9 7 9 A V - 0 0 15 -2,-0.7 33,-0.2 31,-0.1 -1,-0.0 -0.822 24.7-153.7-135.1 89.3 -1.7 37.7 -11.0 8 10 A P - 0 0 44 0, 0.0 33,-2.8 0, 0.0 2,-0.6 -0.283 14.6-124.3 -67.7 156.2 -1.6 35.2 -14.0 9 11 A K E -f 41 0B 112 31,-0.2 2,-0.5 33,-0.1 33,-0.2 -0.893 29.9-166.0 -98.3 113.5 -0.8 31.5 -13.6 10 12 A I E -f 42 0B 0 31,-3.1 33,-2.5 -2,-0.6 2,-0.8 -0.949 19.6-136.3-110.5 122.8 2.2 30.6 -15.7 11 13 A D E -f 43 0B 67 -2,-0.5 33,-0.2 31,-0.2 31,-0.1 -0.680 24.8-178.4 -75.7 108.9 3.0 27.0 -16.5 12 14 A V > + 0 0 0 31,-2.3 3,-2.0 -2,-0.8 4,-0.3 0.403 48.3 108.4 -93.1 1.8 6.8 27.1 -16.0 13 15 A S G > + 0 0 52 30,-0.4 3,-2.0 1,-0.3 4,-0.4 0.820 69.0 64.5 -56.7 -32.6 7.5 23.5 -16.9 14 16 A P G > S+ 0 0 34 0, 0.0 3,-1.4 0, 0.0 5,-0.3 0.779 89.3 69.9 -57.9 -29.8 9.2 24.4 -20.3 15 17 A L G < S+ 0 0 2 -3,-2.0 -2,-0.2 1,-0.2 141,-0.1 0.642 94.3 54.8 -62.3 -16.0 11.9 26.2 -18.3 16 18 A F G < S+ 0 0 104 -3,-2.0 -1,-0.2 -4,-0.3 -3,-0.1 0.580 109.4 55.1 -87.8 -10.9 13.1 22.8 -17.1 17 19 A G S < S- 0 0 32 -3,-1.4 6,-0.0 -4,-0.4 0, 0.0 -0.120 87.4-100.9-112.9-158.6 13.5 21.4 -20.7 18 20 A D S S+ 0 0 144 -2,-0.1 2,-1.2 4,-0.0 3,-0.1 0.131 72.9 114.2-118.7 13.6 15.1 22.0 -24.1 19 21 A D > - 0 0 91 -5,-0.3 4,-1.9 1,-0.2 5,-0.1 -0.754 43.5-172.8 -88.0 97.1 12.3 23.4 -26.2 20 22 A Q H > S+ 0 0 106 -2,-1.2 4,-2.1 1,-0.2 -1,-0.2 0.883 80.3 51.4 -64.1 -36.9 13.7 26.9 -26.8 21 23 A A H > S+ 0 0 52 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.910 109.7 49.7 -65.4 -41.6 10.6 28.3 -28.5 22 24 A A H > S+ 0 0 15 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.844 108.0 54.0 -65.2 -42.2 8.4 27.1 -25.7 23 25 A K H X S+ 0 0 3 -4,-1.9 4,-2.6 2,-0.2 -1,-0.2 0.887 106.1 54.3 -58.9 -41.6 10.8 28.8 -23.2 24 26 A M H X S+ 0 0 104 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.892 104.7 52.3 -60.2 -39.1 10.4 32.0 -25.1 25 27 A R H X S+ 0 0 149 -4,-1.9 4,-1.3 2,-0.2 -1,-0.2 0.878 111.2 47.2 -66.8 -32.2 6.7 31.9 -24.8 26 28 A V H X S+ 0 0 4 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.933 109.2 55.0 -68.1 -42.7 7.0 31.4 -21.0 27 29 A A H X S+ 0 0 2 -4,-2.6 4,-2.8 1,-0.2 -2,-0.2 0.894 104.2 54.3 -57.0 -38.9 9.5 34.3 -20.9 28 30 A Q H X S+ 0 0 114 -4,-2.2 4,-2.7 1,-0.2 -1,-0.2 0.901 107.6 49.7 -63.0 -39.8 7.0 36.6 -22.6 29 31 A Q H X S+ 0 0 71 -4,-1.3 4,-2.3 2,-0.2 -1,-0.2 0.886 111.0 49.6 -65.2 -44.6 4.4 35.7 -19.9 30 32 A I H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.915 110.6 50.6 -57.1 -47.9 7.0 36.6 -17.3 31 33 A D H X S+ 0 0 15 -4,-2.8 4,-1.8 -5,-0.2 -2,-0.2 0.942 111.1 49.0 -54.6 -49.8 7.8 39.9 -19.0 32 34 A A H X S+ 0 0 42 -4,-2.7 4,-1.1 1,-0.2 -2,-0.2 0.943 113.5 44.9 -58.8 -47.1 4.1 40.7 -19.2 33 35 A A H <>S+ 0 0 4 -4,-2.3 5,-2.4 1,-0.2 3,-0.5 0.907 112.3 52.2 -63.9 -40.1 3.5 40.0 -15.5 34 36 A S H <5S+ 0 0 5 -4,-2.6 230,-0.5 1,-0.2 -1,-0.2 0.776 111.6 46.7 -69.0 -30.3 6.7 41.8 -14.4 35 37 A R H <5S+ 0 0 142 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.589 118.3 43.7 -81.5 -19.0 5.6 44.9 -16.4 36 38 A D T <5S- 0 0 96 -4,-1.1 -3,-0.1 -3,-0.5 -2,-0.1 0.536 135.4 -21.8 -97.0-108.4 2.0 44.8 -15.0 37 39 A T T 5S- 0 0 11 -31,-0.3 -3,-0.2 2,-0.2 -4,-0.1 0.715 81.9-122.3 -79.4 -21.7 1.5 44.1 -11.3 38 40 A G S + 0 0 94 -2,-0.4 4,-1.7 1,-0.2 5,-0.1 -0.626 36.3 169.8 -81.8 87.6 5.4 18.7 -3.5 49 51 A V H > S+ 0 0 15 -2,-1.5 4,-2.3 2,-0.2 -1,-0.2 0.791 70.1 60.8 -75.0 -27.3 4.0 21.7 -1.6 50 52 A Q H > S+ 0 0 130 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.923 107.6 45.0 -64.7 -40.1 1.5 19.7 0.3 51 53 A R H > S+ 0 0 118 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.894 110.4 54.5 -69.7 -40.2 4.3 17.7 1.9 52 54 A L H X S+ 0 0 1 -4,-1.7 4,-2.2 2,-0.2 -2,-0.2 0.944 110.1 47.4 -52.9 -46.2 6.3 20.9 2.5 53 55 A S H X S+ 0 0 27 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.917 112.6 49.3 -68.7 -37.2 3.3 22.3 4.4 54 56 A Q H X S+ 0 0 67 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.932 112.0 45.9 -67.9 -44.2 2.8 19.1 6.4 55 57 A K H X S+ 0 0 64 -4,-2.8 4,-1.8 1,-0.2 -1,-0.2 0.880 113.8 50.5 -63.1 -40.1 6.4 18.8 7.5 56 58 A T H X S+ 0 0 2 -4,-2.2 4,-2.9 -5,-0.3 -1,-0.2 0.911 109.0 50.7 -63.4 -44.8 6.5 22.5 8.3 57 59 A K H X S+ 0 0 110 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.924 107.1 54.4 -57.7 -45.8 3.3 22.2 10.4 58 60 A E H X S+ 0 0 93 -4,-2.3 4,-0.7 1,-0.2 -1,-0.2 0.911 112.7 44.7 -59.0 -42.6 4.8 19.2 12.3 59 61 A F H >X S+ 0 0 3 -4,-1.8 4,-2.1 1,-0.2 3,-1.1 0.968 113.9 46.6 -64.4 -53.2 7.8 21.4 13.2 60 62 A H H 3< S+ 0 0 7 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.836 114.4 47.1 -60.8 -34.4 5.9 24.6 14.2 61 63 A M H 3< S+ 0 0 100 -4,-2.5 -1,-0.3 -5,-0.2 -2,-0.2 0.551 117.2 40.7 -90.7 -7.6 3.4 22.8 16.3 62 64 A S H << S+ 0 0 60 -3,-1.1 -2,-0.2 -4,-0.7 -1,-0.2 0.644 83.2 105.7-109.7 -21.6 5.9 20.6 18.2 63 65 A I < - 0 0 12 -4,-2.1 70,-0.0 -5,-0.1 -4,-0.0 -0.349 62.0-142.7 -61.6 139.4 8.8 23.0 18.9 64 66 A T > - 0 0 52 1,-0.1 4,-2.2 -2,-0.0 5,-0.2 -0.594 23.3-107.0-105.1 163.7 8.9 24.1 22.5 65 67 A P H > S+ 0 0 94 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.865 120.4 55.1 -56.1 -39.1 9.7 27.3 24.3 66 68 A E H > S+ 0 0 122 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.942 108.9 46.9 -55.4 -48.0 13.0 25.8 25.5 67 69 A E H > S+ 0 0 12 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.879 107.2 57.5 -65.2 -36.6 14.0 24.8 21.9 68 70 A K H X S+ 0 0 29 -4,-2.2 4,-0.7 1,-0.2 3,-0.3 0.936 108.6 44.9 -66.4 -41.1 13.1 28.3 20.6 69 71 A W H >< S+ 0 0 134 -4,-2.1 3,-1.0 1,-0.2 -1,-0.2 0.937 111.9 53.6 -64.5 -41.6 15.5 30.0 23.1 70 72 A D H 3< S+ 0 0 106 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.786 118.6 35.3 -64.7 -22.8 18.2 27.4 22.2 71 73 A L H 3< S+ 0 0 12 -4,-1.7 17,-2.3 -3,-0.3 -1,-0.3 0.348 91.1 133.9-105.3 -0.4 17.8 28.2 18.5 72 74 A A B << -h 88 0B 0 -3,-1.0 17,-0.2 -4,-0.7 11,-0.1 -0.233 54.5-121.1 -64.9 142.3 17.2 31.9 18.8 73 75 A I >> - 0 0 2 15,-2.4 3,-2.1 12,-0.1 4,-1.6 -0.237 39.7 -94.6 -64.9 165.9 18.8 34.6 16.7 74 76 A R T 34 S+ 0 0 109 9,-3.0 10,-0.1 6,-0.4 -1,-0.1 0.758 119.8 68.5 -55.4 -31.7 20.8 37.3 18.4 75 77 A A T 34 S+ 0 0 60 8,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.786 115.8 27.2 -62.8 -23.1 17.9 39.7 18.5 76 78 A Y T <4 S+ 0 0 46 -3,-2.1 2,-0.4 1,-0.2 -2,-0.2 0.617 130.5 36.0-110.2 -17.6 16.2 37.4 21.1 77 79 A N >< - 0 0 22 -4,-1.6 3,-2.0 3,-0.1 -1,-0.2 -0.897 59.6-163.4-145.1 102.7 19.2 35.7 22.7 78 80 A K T 3 S+ 0 0 155 -2,-0.4 3,-0.3 1,-0.3 -4,-0.1 0.657 86.2 72.0 -69.1 -9.3 22.4 37.7 23.2 79 81 A E T 3 S+ 0 0 158 1,-0.2 2,-0.7 2,-0.1 -1,-0.3 0.694 89.0 66.6 -70.9 -17.5 24.4 34.5 23.7 80 82 A H X + 0 0 38 -3,-2.0 3,-1.9 1,-0.2 -6,-0.4 -0.429 56.0 155.3-106.3 59.3 24.1 33.8 20.0 81 83 A Q T 3 S+ 0 0 99 -2,-0.7 -1,-0.2 -3,-0.3 -2,-0.1 0.752 70.6 57.2 -63.5 -22.9 26.1 36.6 18.5 82 84 A D T 3 S+ 0 0 128 -3,-0.2 2,-1.2 1,-0.2 3,-0.3 0.605 88.2 85.2 -79.9 -12.6 26.8 34.7 15.3 83 85 A Q < + 0 0 21 -3,-1.9 -9,-3.0 1,-0.2 -8,-0.3 -0.673 39.4 135.6 -96.0 87.7 23.1 34.2 14.5 84 86 A V S S+ 0 0 71 -2,-1.2 -1,-0.2 -11,-0.2 -9,-0.2 0.897 86.9 8.9 -91.3 -42.9 22.0 37.3 12.7 85 87 A R S S+ 0 0 15 -3,-0.3 2,-0.4 1,-0.1 17,-0.1 0.826 114.6 69.2-106.3 -46.9 20.0 35.6 10.0 86 88 A A S S+ 0 0 0 -4,-0.2 2,-0.3 15,-0.1 17,-0.2 -0.670 80.6 36.8 -92.1 133.5 19.7 31.8 10.7 87 89 A G E S- I 0 102B 0 15,-2.0 15,-2.5 -2,-0.4 2,-0.4 -0.920 91.8 -20.4 131.3-160.1 17.6 30.4 13.6 88 90 A Y E -hI 72 101B 0 -17,-2.3 -15,-2.4 -2,-0.3 2,-0.6 -0.705 39.0-158.8 -94.0 138.4 14.4 31.0 15.5 89 91 A Y E - I 0 100B 27 11,-3.2 11,-2.0 -2,-0.4 2,-0.1 -0.950 28.2-142.4-113.4 104.4 12.6 34.3 15.5 90 92 A L - 0 0 16 -2,-0.6 2,-0.2 9,-0.2 8,-0.1 -0.309 1.1-129.6 -81.1 150.9 10.4 34.2 18.6 91 93 A S - 0 0 29 6,-0.1 6,-0.2 -2,-0.1 8,-0.1 -0.466 12.8-141.4 -77.0 169.8 6.8 35.5 19.1 92 94 A I B >> -O 96 0C 79 4,-2.3 4,-2.9 -2,-0.2 3,-2.8 -0.870 22.2-131.2-135.1 90.9 6.0 37.7 22.1 93 95 A P T 34 S+ 0 0 118 0, 0.0 4,-0.1 0, 0.0 0, 0.0 -0.230 94.1 19.7 -49.3 132.7 2.6 36.8 23.4 94 96 A G T 34 S+ 0 0 48 1,-0.1 102,-0.4 2,-0.0 103,-0.1 0.201 136.6 37.8 92.8 -17.3 0.4 39.9 23.9 95 97 A K T <4 S+ 0 0 135 -3,-2.8 2,-0.4 1,-0.3 -1,-0.1 0.651 115.7 28.2-133.0 -42.0 2.7 41.9 21.5 96 98 A K B < -O 92 0C 31 -4,-2.9 -4,-2.3 1,-0.1 -1,-0.3 -0.992 51.7-177.4-138.3 117.9 4.0 40.0 18.5 97 99 A A + 0 0 9 -2,-0.4 -1,-0.1 100,-0.2 -6,-0.1 0.863 56.5 82.9 -86.4 -41.2 2.1 37.1 16.9 98 100 A V + 0 0 25 99,-0.1 2,-0.3 110,-0.1 89,-0.2 -0.297 49.6 173.7 -72.0 149.0 4.4 36.0 14.1 99 101 A E E + J 0 186B 10 87,-1.8 87,-3.0 -8,-0.1 2,-0.3 -0.981 5.4 174.2-147.0 159.8 7.3 33.6 14.7 100 102 A S E -IJ 89 185B 4 -11,-2.0 -11,-3.2 -2,-0.3 2,-0.4 -0.984 28.6-131.8-162.3 164.8 9.6 31.9 12.2 101 103 A F E -IJ 88 184B 0 83,-1.4 83,-3.0 -2,-0.3 2,-0.4 -0.998 24.6-165.2-128.8 121.7 12.7 29.7 11.5 102 104 A C E +IJ 87 183B 4 -15,-2.5 -15,-2.0 -2,-0.4 2,-0.3 -0.908 7.9 178.5-110.7 136.8 15.2 30.8 8.9 103 105 A Y E - 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0 0 162 -3,-0.9 -3,-0.2 -4,-0.3 -2,-0.1 0.815 38.0-176.2 56.7 39.7 33.7 35.4 8.8 119 121 A T > < - 0 0 15 -5,-2.2 3,-1.5 -6,-0.1 -1,-0.2 -0.419 32.3-102.1 -64.5 130.9 32.2 37.2 5.8 120 122 A P T 3 S+ 0 0 64 0, 0.0 -1,-0.1 0, 0.0 196,-0.1 -0.161 103.5 26.8 -54.4 150.8 29.0 39.0 6.7 121 123 A T T 3 S+ 0 0 19 1,-0.2 2,-0.5 -3,-0.1 -2,-0.1 0.230 96.8 105.5 78.8 -6.4 25.7 37.3 5.8 122 124 A H < + 0 0 15 -3,-1.5 2,-0.3 -8,-0.2 -1,-0.2 -0.917 43.0 158.5-101.5 129.8 27.2 33.8 5.8 123 125 A E - 0 0 17 -2,-0.5 2,-0.5 -18,-0.1 -15,-0.1 -0.979 43.4-111.9-142.7 160.2 26.3 31.6 8.8 124 126 A V - 0 0 59 -2,-0.3 -15,-0.1 1,-0.1 -38,-0.1 -0.738 46.9-111.6 -88.8 123.8 26.2 27.9 9.7 125 127 A N - 0 0 16 -17,-0.5 2,-0.4 -2,-0.5 -22,-0.1 -0.201 22.9-141.4 -54.7 146.5 22.6 26.8 10.1 126 128 A V - 0 0 36 -55,-0.1 -39,-0.1 0, 0.0 -55,-0.1 -0.895 20.4-169.9-109.1 143.1 21.3 25.8 13.5 127 129 A W - 0 0 42 -2,-0.4 3,-0.1 -24,-0.0 -24,-0.0 -0.962 23.0-109.6-134.6 145.8 18.9 22.8 13.9 128 130 A P - 0 0 14 0, 0.0 9,-0.1 0, 0.0 2,-0.1 -0.272 59.0 -70.1 -64.5 168.7 16.7 21.3 16.6 129 131 A D > - 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