==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 19-SEP-12 4BB3 . COMPND 2 MOLECULE: ISOPENICILLIN N SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ASPERGILLUS NIDULANS FGSC A4; . AUTHOR A.DARUZZAMAN,I.J.CLIFTON,P.J.RUTLEDGE . 329 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14866.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 218 66.3 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 16.4 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 . 27 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 9.7 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 . 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 3 A S 0 0 174 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-167.5 -13.8 47.2 -0.9 2 4 A V - 0 0 55 1,-0.1 236,-0.1 236,-0.0 2,-0.1 -0.643 360.0-127.5-103.6 138.2 -10.6 46.2 -2.7 3 5 A S - 0 0 77 234,-0.4 236,-2.2 -2,-0.3 2,-0.4 -0.428 31.4-102.6 -79.1 158.0 -10.2 44.9 -6.3 4 6 A K B -a 239 0A 153 234,-0.2 236,-0.2 -2,-0.1 2,-0.1 -0.675 35.0-123.7 -81.7 130.8 -8.4 41.7 -7.2 5 7 A A - 0 0 2 234,-3.2 2,-0.9 -2,-0.4 236,-0.3 -0.480 25.3-108.8 -68.7 147.4 -4.9 42.0 -8.5 6 8 A N + 0 0 104 -2,-0.1 31,-0.4 234,-0.1 33,-0.4 -0.687 50.1 162.1 -77.8 106.5 -4.1 40.5 -11.9 7 9 A V - 0 0 20 -2,-0.9 33,-0.2 31,-0.1 -1,-0.0 -0.818 23.8-155.3-128.1 97.4 -1.9 37.6 -11.0 8 10 A P - 0 0 42 0, 0.0 33,-2.9 0, 0.0 2,-0.6 -0.257 14.3-123.7 -78.1 154.5 -1.7 35.2 -13.9 9 11 A K E -f 41 0B 114 31,-0.2 2,-0.5 33,-0.1 33,-0.2 -0.861 29.2-166.1 -94.1 121.9 -1.0 31.5 -13.6 10 12 A I E -f 42 0B 1 31,-3.1 33,-2.5 -2,-0.6 2,-0.8 -0.969 20.3-135.1-115.6 124.6 2.0 30.6 -15.8 11 13 A D E +f 43 0B 66 -2,-0.5 33,-0.2 31,-0.2 31,-0.1 -0.645 26.3 179.4 -75.1 109.3 2.9 26.9 -16.6 12 14 A V > + 0 0 0 31,-2.2 3,-2.1 -2,-0.8 4,-0.3 0.451 48.3 107.0 -97.3 5.6 6.7 27.0 -16.0 13 15 A S G > + 0 0 53 30,-0.4 3,-2.0 1,-0.3 4,-0.3 0.832 69.1 65.3 -59.7 -32.6 7.3 23.4 -16.9 14 16 A P G > S+ 0 0 34 0, 0.0 3,-1.5 0, 0.0 5,-0.3 0.783 89.1 69.1 -57.3 -22.8 9.0 24.2 -20.3 15 17 A L G < S+ 0 0 3 -3,-2.1 -2,-0.2 1,-0.3 141,-0.1 0.608 95.4 54.1 -71.5 -10.9 11.8 25.9 -18.3 16 18 A F G < S+ 0 0 106 -3,-2.0 -1,-0.3 -4,-0.3 -3,-0.1 0.474 109.2 56.1 -88.7 -12.1 12.9 22.5 -17.1 17 19 A G S < S- 0 0 31 -3,-1.5 6,-0.0 -4,-0.3 0, 0.0 -0.197 87.5-103.7-110.6-159.4 13.2 21.1 -20.7 18 20 A D S S+ 0 0 144 -2,-0.1 2,-1.1 4,-0.0 3,-0.1 0.177 73.7 114.0-123.7 20.4 14.9 21.7 -24.0 19 21 A D > - 0 0 95 -5,-0.3 4,-2.2 1,-0.2 5,-0.2 -0.745 44.4-172.6 -93.3 98.9 12.1 23.1 -26.2 20 22 A Q H > S+ 0 0 98 -2,-1.1 4,-2.1 1,-0.2 -1,-0.2 0.877 79.6 51.9 -65.6 -41.4 13.5 26.6 -26.7 21 23 A A H > S+ 0 0 53 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.925 109.4 51.2 -60.2 -41.6 10.5 28.1 -28.5 22 24 A A H > S+ 0 0 14 1,-0.2 4,-1.7 2,-0.2 -2,-0.2 0.895 107.4 53.7 -61.8 -39.1 8.3 26.9 -25.6 23 25 A K H X S+ 0 0 3 -4,-2.2 4,-2.5 -9,-0.2 -1,-0.2 0.892 106.1 53.8 -63.7 -39.1 10.7 28.5 -23.1 24 26 A M H X S+ 0 0 107 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.921 104.8 52.8 -62.6 -36.6 10.3 31.8 -25.1 25 27 A R H X S+ 0 0 149 -4,-2.1 4,-1.2 1,-0.2 -1,-0.2 0.873 110.8 47.5 -69.2 -31.0 6.5 31.6 -24.8 26 28 A V H X S+ 0 0 4 -4,-1.7 4,-2.2 2,-0.2 3,-0.2 0.932 109.1 54.9 -66.9 -43.2 6.9 31.2 -21.0 27 29 A A H X S+ 0 0 3 -4,-2.5 4,-2.9 1,-0.2 -2,-0.2 0.891 103.7 55.0 -61.1 -37.3 9.3 34.2 -20.9 28 30 A Q H X S+ 0 0 116 -4,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.882 108.0 48.9 -60.5 -40.1 6.8 36.4 -22.7 29 31 A Q H X S+ 0 0 74 -4,-1.2 4,-2.5 -3,-0.2 -1,-0.2 0.888 110.9 49.3 -65.6 -38.7 4.2 35.6 -19.9 30 32 A I H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 -2,-0.2 0.924 111.5 51.2 -65.0 -42.4 6.9 36.4 -17.2 31 33 A D H X S+ 0 0 16 -4,-2.9 4,-1.9 1,-0.2 -2,-0.2 0.953 111.0 47.5 -58.2 -46.6 7.6 39.7 -19.1 32 34 A A H X S+ 0 0 41 -4,-2.6 4,-0.7 1,-0.2 -2,-0.2 0.921 114.6 44.5 -64.8 -43.3 3.9 40.6 -19.2 33 35 A A H ><>S+ 0 0 5 -4,-2.5 5,-2.5 1,-0.2 3,-0.9 0.910 112.1 53.1 -69.0 -34.1 3.3 39.9 -15.5 34 36 A S H 3<5S+ 0 0 5 -4,-2.8 230,-0.5 1,-0.3 -1,-0.2 0.791 111.0 47.0 -69.8 -28.5 6.5 41.7 -14.4 35 37 A R H 3<5S+ 0 0 140 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.544 118.5 43.1 -84.6 -13.9 5.5 44.8 -16.4 36 38 A D T <<5S- 0 0 94 -3,-0.9 -3,-0.1 -4,-0.7 -2,-0.1 0.570 135.2 -20.8-101.2-105.6 1.9 44.7 -14.9 37 39 A T T 5S- 0 0 9 -31,-0.4 -3,-0.2 2,-0.2 -4,-0.1 0.698 81.9-122.4 -84.1 -18.9 1.4 44.0 -11.1 38 40 A G S + 0 0 99 -2,-0.4 4,-2.0 1,-0.2 5,-0.1 -0.560 37.5 168.5 -81.7 85.5 5.5 18.5 -3.5 49 51 A V H > + 0 0 13 -2,-1.6 4,-2.5 2,-0.2 -1,-0.2 0.814 69.4 60.5 -75.7 -27.6 4.0 21.5 -1.6 50 52 A Q H > S+ 0 0 126 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.944 108.8 44.6 -64.4 -43.9 1.5 19.5 0.4 51 53 A R H > S+ 0 0 115 2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.924 110.9 54.7 -66.2 -41.3 4.4 17.5 1.9 52 54 A L H X S+ 0 0 2 -4,-2.0 4,-2.5 1,-0.2 5,-0.2 0.950 111.0 45.3 -50.5 -51.9 6.3 20.7 2.5 53 55 A S H X S+ 0 0 29 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.920 112.7 50.4 -65.7 -37.4 3.3 22.2 4.4 54 56 A Q H X S+ 0 0 67 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.916 113.0 45.3 -67.3 -43.0 2.8 19.0 6.4 55 57 A K H X S+ 0 0 64 -4,-2.9 4,-2.0 1,-0.2 -2,-0.2 0.899 114.3 48.6 -69.7 -37.6 6.5 18.8 7.5 56 58 A T H X S+ 0 0 2 -4,-2.5 4,-2.8 -5,-0.3 5,-0.2 0.896 110.8 51.0 -67.3 -38.0 6.6 22.5 8.3 57 59 A K H X S+ 0 0 109 -4,-2.5 4,-2.6 -5,-0.2 -2,-0.2 0.935 107.5 53.3 -65.1 -39.8 3.3 22.2 10.4 58 60 A E H X S+ 0 0 95 -4,-2.4 4,-1.0 1,-0.2 -2,-0.2 0.920 112.7 45.9 -62.9 -40.8 4.8 19.2 12.4 59 61 A F H >X S+ 0 0 3 -4,-2.0 4,-2.2 1,-0.2 3,-0.8 0.950 114.3 44.8 -61.8 -57.6 7.8 21.4 13.2 60 62 A H H 3< S+ 0 0 7 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.867 114.6 49.0 -60.0 -32.9 6.0 24.6 14.2 61 63 A M H 3< S+ 0 0 111 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.655 117.3 39.6 -86.4 -10.2 3.4 22.7 16.3 62 64 A S H << S+ 0 0 60 -4,-1.0 -2,-0.2 -3,-0.8 -1,-0.2 0.660 82.9 107.4-112.1 -17.2 6.0 20.6 18.2 63 65 A I < - 0 0 11 -4,-2.2 70,-0.0 -5,-0.2 -4,-0.0 -0.345 60.0-144.1 -64.7 139.8 8.8 23.0 18.9 64 66 A T > - 0 0 52 1,-0.1 4,-2.0 -2,-0.0 3,-0.2 -0.619 23.6-107.4-105.4 160.7 8.9 24.0 22.5 65 67 A P H > S+ 0 0 94 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.894 119.9 56.7 -52.0 -38.6 9.8 27.4 24.3 66 68 A E H > S+ 0 0 122 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.939 107.6 46.0 -59.4 -46.5 13.1 25.8 25.4 67 69 A E H > S+ 0 0 14 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.844 106.6 60.2 -67.5 -35.6 14.2 24.9 21.9 68 70 A K H X S+ 0 0 31 -4,-2.0 4,-0.6 2,-0.2 3,-0.4 0.929 107.5 44.5 -59.9 -45.4 13.2 28.4 20.6 69 71 A W H >< S+ 0 0 133 -4,-2.0 3,-1.1 1,-0.2 -2,-0.2 0.931 111.3 54.1 -62.6 -36.8 15.7 30.0 23.0 70 72 A D H 3< S+ 0 0 106 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.740 118.3 34.5 -72.4 -22.1 18.3 27.5 22.1 71 73 A L H 3< S+ 0 0 12 -4,-1.4 17,-2.3 -3,-0.4 -1,-0.3 0.354 91.6 133.5-103.6 1.0 18.0 28.2 18.4 72 74 A A B << -h 88 0B 0 -3,-1.1 17,-0.2 -4,-0.6 11,-0.1 -0.203 56.0-120.4 -68.0 144.2 17.2 32.0 18.7 73 75 A I >> - 0 0 3 15,-2.3 3,-2.1 12,-0.1 4,-1.5 -0.280 40.3 -94.6 -65.9 168.6 18.9 34.7 16.6 74 76 A R T 34 S+ 0 0 110 9,-3.2 10,-0.1 6,-0.4 6,-0.1 0.744 119.8 70.6 -65.4 -24.5 20.9 37.4 18.4 75 77 A A T 34 S+ 0 0 56 8,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.797 115.3 27.4 -59.5 -24.6 18.0 39.8 18.5 76 78 A Y T <4 S+ 0 0 45 -3,-2.1 2,-0.4 1,-0.3 -2,-0.2 0.619 129.5 37.0-110.1 -20.2 16.4 37.4 21.0 77 79 A N >< - 0 0 22 -4,-1.5 3,-2.0 3,-0.1 -1,-0.3 -0.882 58.7-162.1-141.9 106.5 19.4 35.8 22.6 78 80 A K T 3 S+ 0 0 177 -2,-0.4 3,-0.4 1,-0.3 -1,-0.1 0.680 88.2 70.5 -64.7 -14.0 22.6 37.8 23.3 79 81 A E T 3 S+ 0 0 170 1,-0.2 2,-0.7 2,-0.1 -1,-0.3 0.735 88.4 67.1 -73.7 -15.1 24.6 34.5 23.7 80 82 A H X + 0 0 38 -3,-2.0 3,-2.0 1,-0.2 -6,-0.4 -0.407 55.0 154.7-108.2 62.2 24.2 33.9 19.9 81 83 A Q T 3 S+ 0 0 99 -2,-0.7 -1,-0.2 -3,-0.4 -2,-0.1 0.727 71.0 56.5 -65.6 -23.8 26.3 36.6 18.4 82 84 A D T 3 S+ 0 0 124 -3,-0.2 2,-1.0 1,-0.1 3,-0.3 0.526 89.3 85.2 -82.6 -4.3 27.0 34.7 15.2 83 85 A Q < + 0 0 20 -3,-2.0 -9,-3.2 1,-0.2 -8,-0.3 -0.755 39.9 135.0-101.7 90.3 23.3 34.2 14.4 84 86 A V S S+ 0 0 70 -2,-1.0 -9,-0.2 -11,-0.2 -1,-0.2 0.884 85.9 8.8 -96.4 -44.1 22.1 37.3 12.6 85 87 A R S S+ 0 0 17 -3,-0.3 2,-0.4 1,-0.1 17,-0.1 0.788 115.6 68.4-104.3 -51.8 20.1 35.7 9.8 86 88 A A S S+ 0 0 0 15,-0.1 2,-0.3 -14,-0.1 17,-0.2 -0.704 81.2 38.8 -88.8 133.3 19.8 31.9 10.6 87 89 A G E S- I 0 102B 0 15,-2.0 15,-2.6 -2,-0.4 2,-0.4 -0.893 91.8 -23.8 134.5-160.8 17.7 30.5 13.5 88 90 A Y E -hI 72 101B 1 -17,-2.3 -15,-2.3 -2,-0.3 2,-0.6 -0.687 38.9-159.4 -93.8 137.1 14.5 31.1 15.4 89 91 A Y E - I 0 100B 27 11,-3.4 11,-2.0 -2,-0.4 -17,-0.0 -0.937 26.9-143.2-114.1 107.7 12.7 34.4 15.5 90 92 A L - 0 0 17 -2,-0.6 2,-0.2 9,-0.2 8,-0.1 -0.335 3.6-125.8 -75.9 150.6 10.4 34.3 18.5 91 93 A S - 0 0 28 6,-0.1 6,-0.2 8,-0.0 8,-0.1 -0.489 14.6-139.4 -74.8 161.0 7.0 35.7 19.0 92 94 A I B >> -O 96 0C 81 4,-2.6 4,-2.9 -2,-0.2 3,-2.7 -0.886 25.4-132.4-119.2 101.0 6.4 38.0 21.8 93 95 A P T 34 S+ 0 0 116 0, 0.0 4,-0.1 0, 0.0 0, 0.0 -0.244 92.1 21.4 -61.7 142.4 2.9 36.9 23.2 94 96 A G T 34 S+ 0 0 39 1,-0.1 102,-0.3 100,-0.0 103,-0.1 0.220 136.5 38.7 86.6 -13.9 0.6 39.9 23.8 95 97 A K T <4 S+ 0 0 135 -3,-2.7 2,-0.4 1,-0.2 -1,-0.1 0.669 116.2 22.6-136.3 -45.6 2.8 41.9 21.3 96 98 A K B < -O 92 0C 31 -4,-2.9 -4,-2.6 1,-0.1 -1,-0.2 -0.901 59.6-171.9-141.0 111.6 4.3 40.4 18.2 97 99 A A + 0 0 10 -2,-0.4 -6,-0.1 100,-0.3 -1,-0.1 0.794 53.7 83.0 -88.6 -30.2 2.3 37.4 17.0 98 100 A V - 0 0 14 99,-0.1 2,-0.3 110,-0.1 89,-0.2 -0.366 51.2-176.9 -79.9 150.9 4.3 35.9 14.2 99 101 A E E + J 0 186B 9 87,-1.9 87,-3.1 -8,-0.1 2,-0.3 -0.977 6.0 177.7-142.0 156.2 7.3 33.5 14.7 100 102 A S E -IJ 89 185B 5 -11,-2.0 -11,-3.4 -2,-0.3 2,-0.4 -0.980 26.6-138.5-154.6 166.1 9.7 32.0 12.2 101 103 A F E -IJ 88 184B 0 83,-1.6 83,-3.0 -2,-0.3 2,-0.4 -0.993 23.2-165.6-132.5 127.0 12.7 29.8 11.5 102 104 A C E +IJ 87 183B 4 -15,-2.6 -15,-2.0 -2,-0.4 2,-0.3 -0.886 7.7 178.5-114.7 138.3 15.3 30.9 8.8 103 105 A Y E - 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0 0 159 -3,-0.9 -3,-0.2 -4,-0.3 -2,-0.1 0.878 38.1-173.7 60.9 41.3 33.5 35.4 8.8 119 121 A T > < - 0 0 16 -5,-2.3 3,-1.8 -6,-0.1 -1,-0.2 -0.436 31.8 -98.0 -68.5 132.5 32.2 37.1 5.6 120 122 A P T 3 S+ 0 0 62 0, 0.0 -1,-0.1 0, 0.0 196,-0.1 -0.175 106.4 22.6 -53.5 145.6 29.0 39.2 6.4 121 123 A T T 3 S+ 0 0 19 1,-0.2 2,-0.5 -3,-0.1 -2,-0.1 0.207 98.6 106.9 79.1 -7.3 25.7 37.5 5.5 122 124 A H < + 0 0 15 -3,-1.8 2,-0.3 -8,-0.2 -1,-0.2 -0.878 41.1 155.8-100.5 129.0 27.2 33.9 5.7 123 125 A E - 0 0 15 -2,-0.5 2,-0.5 -18,-0.1 -15,-0.1 -0.983 44.1-111.1-144.0 157.6 26.3 31.7 8.7 124 126 A V - 0 0 61 -2,-0.3 -15,-0.1 -42,-0.1 -38,-0.1 -0.754 45.1-111.2 -86.5 128.2 26.2 28.0 9.5 125 127 A N - 0 0 17 -17,-0.5 2,-0.4 -2,-0.5 -22,-0.1 -0.185 23.0-142.6 -60.0 145.8 22.6 26.8 10.0 126 128 A V - 0 0 35 -55,-0.1 -39,-0.1 0, 0.0 -55,-0.1 -0.907 19.4-170.3-108.7 143.2 21.3 25.8 13.5 127 129 A W - 0 0 39 -2,-0.4 3,-0.1 -24,-0.0 -24,-0.0 -0.961 23.2-110.4-133.5 147.9 18.9 22.9 13.8 128 130 A P - 0 0 14 0, 0.0 2,-0.2 0, 0.0 9,-0.1 -0.184 59.0 -68.3 -66.4 171.0 16.8 21.4 16.6 129 131 A D >> - 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