==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 09-JUN-05 2BU9 . COMPND 2 MOLECULE: ISOPENICILLIN N SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: EMERICELLA NIDULANS; . AUTHOR A.R.HOWARD-JONES,P.J.RUTLEDGE,I.J.CLIFTON,R.M.ADLINGTON, J.E . 329 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14719.0 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 . 33 10.0 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 0 175 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 165.8 -14.1 46.4 -1.5 2 4 A V - 0 0 59 234,-0.0 236,-0.1 1,-0.0 234,-0.1 -0.885 360.0-115.3-109.4 136.3 -10.7 46.1 -2.8 3 5 A S - 0 0 77 -2,-0.4 236,-2.1 234,-0.4 2,-0.4 -0.377 30.8-106.0 -69.4 153.1 -10.2 44.9 -6.5 4 6 A K B -a 239 0A 145 234,-0.2 2,-0.2 1,-0.1 236,-0.2 -0.653 36.1-123.6 -76.5 131.6 -8.5 41.5 -7.2 5 7 A A - 0 0 4 234,-2.8 2,-0.8 -2,-0.4 236,-0.3 -0.504 24.2-107.0 -72.9 148.3 -5.0 41.9 -8.6 6 8 A N + 0 0 98 -2,-0.2 33,-0.4 234,-0.1 31,-0.4 -0.644 49.8 161.8 -75.8 108.7 -4.1 40.3 -11.9 7 9 A V - 0 0 21 -2,-0.8 33,-0.2 31,-0.1 -1,-0.1 -0.841 23.7-155.3-133.0 91.7 -1.9 37.4 -11.0 8 10 A P - 0 0 45 0, 0.0 33,-2.8 0, 0.0 2,-0.5 -0.312 14.7-123.7 -71.0 153.9 -1.7 35.0 -13.8 9 11 A K E -f 41 0B 100 31,-0.2 2,-0.5 33,-0.1 33,-0.2 -0.859 29.2-166.6 -93.8 123.4 -0.9 31.3 -13.6 10 12 A I E -f 42 0B 1 31,-3.1 33,-2.5 -2,-0.5 2,-0.8 -0.973 20.2-136.0-116.7 122.9 2.1 30.4 -15.7 11 13 A D E -f 43 0B 67 -2,-0.5 33,-0.2 31,-0.2 31,-0.1 -0.684 25.3-179.8 -73.0 109.2 3.0 26.8 -16.5 12 14 A V > + 0 0 0 31,-2.2 3,-1.9 -2,-0.8 4,-0.3 0.391 48.3 107.9 -95.3 2.0 6.7 26.9 -16.0 13 15 A S G > + 0 0 52 30,-0.4 3,-2.0 1,-0.3 4,-0.3 0.834 69.2 64.3 -55.1 -34.6 7.4 23.3 -16.9 14 16 A P G > S+ 0 0 36 0, 0.0 3,-1.7 0, 0.0 5,-0.4 0.800 89.3 70.3 -59.5 -21.3 9.1 24.1 -20.3 15 17 A L G < S+ 0 0 1 -3,-1.9 -2,-0.2 1,-0.3 141,-0.1 0.629 93.5 55.6 -71.2 -12.9 11.8 25.9 -18.3 16 18 A F G < S+ 0 0 107 -3,-2.0 -1,-0.3 -4,-0.3 -3,-0.1 0.514 109.2 53.8 -88.6 -8.5 13.0 22.5 -17.1 17 19 A G S < S- 0 0 30 -3,-1.7 6,-0.0 -4,-0.3 0, 0.0 -0.180 87.2-102.4-115.0-158.0 13.4 21.1 -20.6 18 20 A D S S+ 0 0 143 -2,-0.1 2,-1.0 4,-0.0 3,-0.1 0.069 72.0 115.6-125.2 22.4 15.0 21.8 -24.0 19 21 A D > - 0 0 94 -5,-0.4 4,-2.1 1,-0.2 5,-0.1 -0.805 44.8-170.7 -92.1 100.0 12.2 23.1 -26.2 20 22 A Q H > S+ 0 0 103 -2,-1.0 4,-1.9 1,-0.2 -1,-0.2 0.868 80.0 49.6 -65.6 -41.1 13.6 26.6 -26.8 21 23 A A H > S+ 0 0 50 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.897 110.5 51.7 -64.8 -38.8 10.5 28.1 -28.5 22 24 A A H > S+ 0 0 14 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.884 108.2 52.2 -62.5 -40.7 8.3 26.8 -25.7 23 25 A K H X S+ 0 0 2 -4,-2.1 4,-2.5 1,-0.2 -1,-0.2 0.875 106.8 53.4 -62.4 -38.5 10.7 28.5 -23.2 24 26 A M H X S+ 0 0 107 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.874 105.3 53.1 -62.8 -38.4 10.4 31.7 -25.1 25 27 A R H X S+ 0 0 150 -4,-1.9 4,-1.1 2,-0.2 -1,-0.2 0.866 110.4 47.8 -67.9 -29.9 6.6 31.6 -24.8 26 28 A V H X S+ 0 0 4 -4,-1.7 4,-2.1 2,-0.2 3,-0.3 0.919 109.2 54.7 -68.8 -44.1 7.0 31.1 -21.0 27 29 A A H X S+ 0 0 2 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.894 103.7 54.6 -56.1 -39.2 9.4 34.0 -20.9 28 30 A Q H X S+ 0 0 117 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.882 107.1 50.9 -61.0 -39.9 6.9 36.3 -22.6 29 31 A Q H X S+ 0 0 73 -4,-1.1 4,-2.3 -3,-0.3 -1,-0.2 0.893 110.5 48.6 -64.2 -40.6 4.3 35.4 -19.9 30 32 A I H X S+ 0 0 0 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.905 110.5 51.7 -63.8 -43.9 6.9 36.3 -17.3 31 33 A D H X S+ 0 0 15 -4,-2.7 4,-1.9 -5,-0.2 -2,-0.2 0.953 110.3 48.3 -57.7 -48.0 7.6 39.6 -19.0 32 34 A A H X S+ 0 0 41 -4,-2.6 4,-0.8 1,-0.2 -2,-0.2 0.917 114.0 45.8 -60.2 -45.7 4.0 40.5 -19.2 33 35 A A H ><>S+ 0 0 5 -4,-2.3 5,-2.5 1,-0.2 3,-0.7 0.901 111.6 52.4 -65.3 -41.1 3.4 39.7 -15.5 34 36 A S H 3<5S+ 0 0 8 -4,-2.6 230,-0.5 1,-0.3 -1,-0.2 0.777 111.7 46.1 -65.0 -32.5 6.5 41.6 -14.5 35 37 A R H 3<5S+ 0 0 154 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.516 118.0 44.3 -81.9 -16.9 5.4 44.7 -16.4 36 38 A D T <<5S- 0 0 104 -4,-0.8 -3,-0.1 -3,-0.7 -2,-0.1 0.547 135.1 -22.2 -98.4-106.9 1.8 44.5 -15.0 37 39 A T T 5S- 0 0 10 -31,-0.4 -3,-0.2 2,-0.2 -4,-0.1 0.680 81.8-121.9 -83.5 -18.5 1.3 43.8 -11.2 38 40 A G S + 0 0 97 -2,-0.4 4,-1.9 1,-0.2 5,-0.1 -0.597 37.2 168.9 -83.7 88.0 5.4 18.5 -3.5 49 51 A V H > + 0 0 15 -2,-1.5 4,-2.5 2,-0.2 -1,-0.2 0.802 69.9 61.7 -77.3 -25.2 4.1 21.5 -1.6 50 52 A Q H > S+ 0 0 128 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.929 107.5 44.3 -65.1 -41.0 1.6 19.5 0.3 51 53 A R H > S+ 0 0 114 2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.931 110.9 55.1 -69.3 -40.5 4.4 17.5 1.9 52 54 A L H X S+ 0 0 1 -4,-1.9 4,-2.4 1,-0.2 5,-0.2 0.949 110.5 45.9 -51.1 -51.2 6.3 20.7 2.5 53 55 A S H X S+ 0 0 27 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.919 113.2 49.5 -65.4 -38.3 3.3 22.1 4.4 54 56 A Q H X S+ 0 0 78 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.949 112.6 45.7 -67.3 -43.7 2.8 18.9 6.4 55 57 A K H X S+ 0 0 65 -4,-2.9 4,-1.9 2,-0.2 -2,-0.2 0.899 114.5 49.4 -69.1 -35.9 6.5 18.7 7.5 56 58 A T H X S+ 0 0 2 -4,-2.4 4,-2.8 -5,-0.3 5,-0.2 0.918 110.3 50.4 -68.4 -41.6 6.5 22.4 8.4 57 59 A K H X S+ 0 0 62 -4,-2.5 4,-2.5 -5,-0.2 -2,-0.2 0.916 107.6 52.9 -60.8 -44.4 3.4 22.1 10.4 58 60 A E H X S+ 0 0 94 -4,-2.4 4,-0.8 1,-0.2 -1,-0.2 0.905 113.1 45.2 -60.1 -40.8 4.8 19.1 12.3 59 61 A F H >X S+ 0 0 4 -4,-1.9 4,-2.2 1,-0.2 3,-0.7 0.950 114.6 46.3 -62.2 -54.9 7.9 21.2 13.2 60 62 A H H 3< S+ 0 0 4 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.851 114.4 46.9 -62.4 -37.1 6.0 24.4 14.1 61 63 A M H 3< S+ 0 0 95 -4,-2.5 -1,-0.3 -5,-0.2 -2,-0.2 0.634 118.1 40.8 -85.4 -12.8 3.4 22.6 16.3 62 64 A S H << S+ 0 0 59 -4,-0.8 -2,-0.2 -3,-0.7 -1,-0.2 0.643 83.8 105.0-106.9 -18.8 6.0 20.5 18.2 63 65 A I < - 0 0 11 -4,-2.2 70,-0.0 -5,-0.1 -4,-0.0 -0.379 61.6-144.6 -64.4 141.0 8.9 22.9 18.8 64 66 A T > - 0 0 54 1,-0.1 4,-2.1 -2,-0.1 5,-0.2 -0.643 23.4-106.4-106.4 163.2 8.9 24.0 22.5 65 67 A P H > S+ 0 0 91 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.900 120.2 55.5 -54.5 -37.3 9.8 27.2 24.2 66 68 A E H > S+ 0 0 123 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.946 108.2 47.6 -61.6 -45.5 13.0 25.8 25.4 67 69 A E H > S+ 0 0 14 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.866 106.7 58.2 -64.6 -39.2 14.1 24.8 21.9 68 70 A K H X S+ 0 0 29 -4,-2.1 4,-0.6 2,-0.2 3,-0.3 0.931 107.7 45.3 -60.9 -43.3 13.2 28.3 20.6 69 71 A W H >< S+ 0 0 133 -4,-2.0 3,-0.9 1,-0.2 -1,-0.2 0.919 111.5 54.0 -62.1 -40.2 15.6 30.0 23.0 70 72 A D H 3< S+ 0 0 106 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.782 118.3 34.3 -67.8 -22.8 18.2 27.4 22.1 71 73 A L H 3< S+ 0 0 12 -4,-1.6 17,-2.3 -3,-0.3 -1,-0.3 0.349 92.5 134.4-105.8 0.2 17.9 28.1 18.4 72 74 A A B << -h 88 0B 0 -3,-0.9 17,-0.2 -4,-0.6 11,-0.1 -0.185 54.2-119.9 -66.1 141.8 17.2 31.9 18.7 73 75 A I >> - 0 0 3 15,-2.3 3,-1.9 12,-0.1 4,-1.7 -0.221 37.7 -95.7 -64.6 161.4 18.8 34.6 16.6 74 76 A R T 34 S+ 0 0 107 9,-3.0 10,-0.1 6,-0.4 6,-0.1 0.802 120.5 67.8 -49.6 -33.1 20.8 37.4 18.2 75 77 A A T 34 S+ 0 0 58 8,-0.4 -1,-0.3 1,-0.2 3,-0.1 0.768 116.3 26.7 -63.9 -25.1 17.9 39.7 18.3 76 78 A Y T <4 S+ 0 0 43 -3,-1.9 2,-0.4 1,-0.3 -1,-0.2 0.576 129.4 38.0-108.8 -18.4 16.2 37.4 20.9 77 79 A N >< - 0 0 23 -4,-1.7 3,-2.0 3,-0.1 -1,-0.3 -0.881 59.5-162.8-142.9 103.6 19.2 35.8 22.5 78 80 A K T 3 S+ 0 0 100 -2,-0.4 3,-0.3 1,-0.3 -4,-0.1 0.621 87.8 70.3 -61.3 -16.6 22.4 37.8 23.2 79 81 A E T 3 S+ 0 0 167 1,-0.2 2,-0.7 -6,-0.1 -1,-0.3 0.679 88.5 66.8 -72.2 -17.6 24.4 34.6 23.6 80 82 A H X + 0 0 38 -3,-2.0 3,-1.8 1,-0.2 -6,-0.4 -0.444 55.8 156.2-108.4 62.0 24.1 33.8 19.9 81 83 A Q T 3 S+ 0 0 102 -2,-0.7 -1,-0.2 -3,-0.3 -2,-0.1 0.733 70.6 57.0 -63.5 -23.6 26.1 36.6 18.3 82 84 A D T 3 S+ 0 0 123 -3,-0.2 2,-1.3 1,-0.2 3,-0.3 0.573 87.7 86.7 -80.9 -13.9 26.9 34.7 15.1 83 85 A Q < + 0 0 20 -3,-1.8 -9,-3.0 1,-0.2 -8,-0.4 -0.626 38.8 135.2 -93.9 83.2 23.1 34.2 14.4 84 86 A V S S+ 0 0 76 -2,-1.3 -1,-0.2 -11,-0.2 -9,-0.1 0.832 87.0 8.3 -88.5 -38.2 22.1 37.3 12.5 85 87 A R S S+ 0 0 15 -3,-0.3 2,-0.4 1,-0.1 17,-0.1 0.787 114.9 68.2-108.5 -54.3 20.1 35.5 9.8 86 88 A A S S+ 0 0 1 -4,-0.2 2,-0.3 15,-0.1 17,-0.2 -0.682 78.8 38.8 -89.8 136.4 19.7 31.8 10.6 87 89 A G E S- I 0 102B 0 15,-2.1 15,-2.7 -2,-0.4 2,-0.4 -0.913 90.5 -22.1 131.7-160.5 17.6 30.4 13.5 88 90 A Y E -hI 72 101B 0 -17,-2.3 -15,-2.3 -2,-0.3 2,-0.6 -0.703 39.6-158.8 -94.3 138.0 14.4 30.9 15.3 89 91 A Y E - I 0 100B 27 11,-3.1 11,-2.1 -2,-0.4 2,-0.1 -0.957 27.8-141.3-115.6 107.6 12.6 34.3 15.4 90 92 A L - 0 0 16 -2,-0.6 2,-0.1 9,-0.2 8,-0.1 -0.392 2.6-125.9 -79.2 150.4 10.3 34.2 18.5 91 93 A S - 0 0 29 6,-0.1 6,-0.2 -2,-0.1 8,-0.1 -0.446 14.0-143.3 -74.6 161.9 6.8 35.4 18.9 92 94 A I B >> -O 96 0C 81 4,-2.2 4,-2.9 6,-0.1 3,-2.8 -0.867 24.1-133.5-125.8 94.1 6.2 37.8 21.8 93 95 A P T 34 S+ 0 0 115 0, 0.0 4,-0.1 0, 0.0 0, 0.0 -0.208 91.0 21.2 -55.4 142.1 2.7 36.8 23.1 94 96 A G T 34 S+ 0 0 43 1,-0.1 102,-0.3 100,-0.0 103,-0.1 0.202 136.5 37.7 85.3 -15.1 0.5 39.9 23.6 95 97 A K T <4 S+ 0 0 139 -3,-2.8 2,-0.4 1,-0.3 -1,-0.1 0.609 117.3 26.4-134.0 -44.6 2.7 41.9 21.2 96 98 A K B < -O 92 0C 27 -4,-2.9 -4,-2.2 1,-0.1 -1,-0.3 -0.975 54.1-176.6-137.6 114.8 4.1 40.0 18.2 97 99 A A + 0 0 11 -2,-0.4 -6,-0.1 100,-0.2 -1,-0.1 0.876 55.6 83.3 -84.5 -42.6 2.1 37.1 16.8 98 100 A V + 0 0 34 99,-0.1 2,-0.3 110,-0.1 89,-0.2 -0.316 50.5 176.8 -70.2 147.4 4.3 35.8 14.0 99 101 A E E + J 0 186B 8 87,-1.9 87,-3.0 -8,-0.1 2,-0.3 -0.964 4.9 173.6-141.8 162.5 7.2 33.5 14.6 100 102 A S E -IJ 89 185B 5 -11,-2.1 -11,-3.1 -2,-0.3 2,-0.4 -0.987 28.4-132.0-163.8 166.7 9.6 31.8 12.1 101 103 A F E -IJ 88 184B 0 83,-1.4 83,-2.9 -2,-0.3 2,-0.4 -0.990 24.1-164.2-133.1 124.4 12.7 29.7 11.5 102 104 A C E +IJ 87 183B 4 -15,-2.7 -15,-2.1 -2,-0.4 2,-0.3 -0.900 8.8 177.3-110.4 138.1 15.2 30.7 8.9 103 105 A Y E - 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0 0 160 -3,-1.0 -3,-0.2 -4,-0.4 -2,-0.1 0.859 37.4-175.7 59.7 41.4 33.5 35.2 8.7 119 121 A T > < - 0 0 17 -5,-2.4 3,-1.7 -6,-0.1 -1,-0.2 -0.452 33.0 -96.7 -69.0 134.9 32.2 37.1 5.7 120 122 A P T 3 S+ 0 0 53 0, 0.0 -1,-0.1 0, 0.0 196,-0.1 -0.156 106.2 23.6 -53.2 146.8 28.9 39.0 6.5 121 123 A T T 3 S+ 0 0 18 1,-0.2 2,-0.5 -3,-0.1 -2,-0.1 0.233 97.4 106.2 79.3 -4.2 25.7 37.3 5.6 122 124 A H < + 0 0 14 -3,-1.7 2,-0.3 -8,-0.2 -1,-0.2 -0.897 41.6 156.4-104.4 128.2 27.2 33.8 5.7 123 125 A E - 0 0 17 -2,-0.5 2,-0.5 -18,-0.1 -15,-0.1 -0.976 44.2-110.4-144.7 155.3 26.3 31.5 8.7 124 126 A V - 0 0 62 -2,-0.3 -15,-0.1 -9,-0.1 -38,-0.1 -0.782 46.5-111.0 -82.8 127.5 26.2 27.8 9.6 125 127 A N - 0 0 16 -2,-0.5 2,-0.4 -17,-0.5 -22,-0.1 -0.181 23.8-141.3 -57.8 146.8 22.6 26.7 10.0 126 128 A V - 0 0 36 -55,-0.1 -39,-0.1 0, 0.0 -55,-0.1 -0.886 20.5-171.0-107.9 143.1 21.3 25.7 13.4 127 129 A W - 0 0 38 -2,-0.4 3,-0.1 -24,-0.0 -24,-0.0 -0.969 23.5-109.4-132.1 151.1 18.9 22.8 13.8 128 130 A P - 0 0 14 0, 0.0 2,-0.1 0, 0.0 9,-0.1 -0.181 58.7 -70.7 -70.5 168.1 16.8 21.3 16.6 129 131 A D > - 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