==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 22-JUL-09 2WO7 . COMPND 2 MOLECULE: ISOPENICILLIN N SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: EMERICELLA NIDULANS; . AUTHOR W.GE,I.J.CLIFTON,R.M.ADLINGTON,J.E.BALDWIN,P.J.RUTLEDGE . 329 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14819.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 224 68.1 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 . 59 17.9 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 . 31 9.4 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 . 79 24.0 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 1 1 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 3 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 . 1 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 0 167 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 148.2 17.2 -28.0 -0.2 2 4 A V - 0 0 70 1,-0.0 236,-0.1 236,-0.0 234,-0.1 -0.795 360.0-131.9 -73.4 127.0 15.8 -24.5 0.0 3 5 A S - 0 0 71 -2,-0.5 236,-2.4 234,-0.5 2,-0.5 -0.225 14.0-105.3 -82.1 175.2 16.3 -23.1 -3.5 4 6 A K B -a 239 0A 156 234,-0.2 236,-0.2 226,-0.0 2,-0.1 -0.880 28.1-125.6-106.3 126.7 17.8 -19.7 -4.5 5 7 A A - 0 0 5 234,-2.9 2,-0.8 -2,-0.5 236,-0.3 -0.439 22.4-120.9 -66.3 139.2 15.6 -16.9 -5.8 6 8 A N + 0 0 97 -2,-0.1 31,-0.3 234,-0.1 33,-0.3 -0.759 39.6 172.5 -80.3 110.4 16.6 -15.4 -9.2 7 9 A V - 0 0 23 -2,-0.8 33,-0.2 31,-0.1 34,-0.1 -0.868 20.1-149.3-123.0 96.1 17.2 -11.7 -8.3 8 10 A P - 0 0 40 0, 0.0 33,-2.7 0, 0.0 2,-0.6 -0.207 11.4-124.7 -68.2 155.5 18.7 -10.0 -11.3 9 11 A K E -f 41 0B 120 31,-0.2 2,-0.6 33,-0.1 33,-0.2 -0.890 28.5-163.7 -96.9 120.6 21.1 -7.0 -11.0 10 12 A I E -f 42 0B 0 31,-3.2 33,-2.8 -2,-0.6 2,-0.8 -0.928 17.5-139.9-111.4 117.4 19.7 -4.1 -12.9 11 13 A D E +f 43 0B 67 -2,-0.6 33,-0.2 31,-0.2 31,-0.1 -0.679 24.8 179.1 -70.9 108.3 21.9 -1.1 -13.9 12 14 A V > + 0 0 0 31,-2.0 3,-1.8 -2,-0.8 4,-0.2 0.343 47.6 105.6 -96.6 3.7 19.4 1.7 -13.3 13 15 A S G > + 0 0 45 30,-0.4 3,-1.9 1,-0.3 4,-0.4 0.804 68.9 64.4 -61.4 -29.0 21.7 4.6 -14.2 14 16 A P G > S+ 0 0 35 0, 0.0 3,-1.5 0, 0.0 5,-0.4 0.821 88.4 72.4 -68.1 -16.8 20.1 5.3 -17.6 15 17 A L G < S+ 0 0 3 -3,-1.8 -2,-0.2 1,-0.3 141,-0.1 0.573 94.3 53.8 -68.5 -10.2 16.9 6.3 -15.6 16 18 A F G < S+ 0 0 112 -3,-1.9 -1,-0.3 -4,-0.2 -3,-0.1 0.561 109.1 56.5 -95.7 -10.3 18.7 9.5 -14.5 17 19 A G S < S- 0 0 30 -3,-1.5 6,-0.0 -4,-0.4 0, 0.0 -0.085 87.1-104.5-110.1-157.5 19.6 10.5 -18.0 18 20 A D S S+ 0 0 143 -2,-0.1 2,-1.0 5,-0.0 3,-0.1 0.062 72.2 116.5-127.3 19.0 18.0 11.3 -21.4 19 21 A D > - 0 0 92 -5,-0.4 4,-1.5 1,-0.2 -2,-0.1 -0.813 45.9-169.9 -86.9 103.0 18.8 8.3 -23.5 20 22 A Q H > S+ 0 0 105 -2,-1.0 4,-1.7 1,-0.2 -1,-0.2 0.877 78.7 49.2 -69.9 -39.4 15.2 7.1 -24.0 21 23 A A H > S+ 0 0 51 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.893 109.0 53.2 -64.3 -42.6 15.9 3.7 -25.5 22 24 A A H > S+ 0 0 10 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.867 107.2 53.1 -60.4 -35.7 18.3 2.8 -22.8 23 25 A K H X S+ 0 0 5 -4,-1.5 4,-2.8 1,-0.2 -1,-0.2 0.890 106.9 51.6 -66.7 -40.4 15.6 3.7 -20.3 24 26 A M H X S+ 0 0 105 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.878 107.2 53.5 -62.0 -37.0 13.2 1.3 -22.1 25 27 A R H X S+ 0 0 150 -4,-2.1 4,-1.0 2,-0.2 -2,-0.2 0.831 110.1 46.8 -71.1 -26.3 15.9 -1.4 -21.8 26 28 A V H X S+ 0 0 4 -4,-1.5 4,-2.2 2,-0.2 3,-0.3 0.919 110.5 54.6 -72.0 -46.6 16.1 -0.8 -18.0 27 29 A A H X S+ 0 0 3 -4,-2.8 4,-2.9 1,-0.2 -2,-0.2 0.884 103.7 53.6 -51.0 -46.2 12.2 -0.9 -18.0 28 30 A Q H X S+ 0 0 118 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.888 108.9 50.0 -59.9 -39.5 12.1 -4.4 -19.7 29 31 A Q H X S+ 0 0 72 -4,-1.0 4,-2.4 -3,-0.3 -1,-0.2 0.903 110.4 48.3 -64.2 -44.4 14.4 -5.7 -17.0 30 32 A I H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.888 112.8 51.4 -61.3 -40.6 12.2 -4.2 -14.2 31 33 A D H X S+ 0 0 24 -4,-2.9 4,-1.4 2,-0.2 -2,-0.2 0.932 109.7 47.1 -61.7 -48.5 9.2 -5.8 -16.0 32 34 A A H < S+ 0 0 42 -4,-2.6 4,-0.5 1,-0.2 3,-0.2 0.923 115.9 45.7 -60.4 -45.2 10.8 -9.3 -16.2 33 35 A A H ><>S+ 0 0 3 -4,-2.4 5,-2.0 1,-0.2 3,-0.9 0.896 109.9 54.0 -64.7 -41.1 11.8 -9.1 -12.6 34 36 A S H 3<5S+ 0 0 6 -4,-2.4 230,-0.4 1,-0.3 -1,-0.2 0.773 111.3 45.9 -67.3 -25.2 8.4 -7.8 -11.5 35 37 A R T 3<5S+ 0 0 141 -4,-1.4 -1,-0.3 -3,-0.2 -2,-0.2 0.449 116.1 46.8 -95.3 -5.3 6.7 -10.8 -13.2 36 38 A D T < 5S- 0 0 104 -3,-0.9 -3,-0.1 -4,-0.5 -2,-0.1 0.472 136.2 -25.2-102.4-112.4 9.0 -13.4 -11.8 37 39 A T T 5S- 0 0 15 -31,-0.3 -3,-0.1 2,-0.2 -4,-0.1 0.784 84.0-125.9 -76.4 -24.5 10.0 -13.5 -8.2 38 40 A G S + 0 0 101 -2,-0.4 4,-1.4 1,-0.2 -1,-0.0 -0.623 35.9 172.2 -73.0 96.8 27.0 6.4 -1.1 49 51 A V H > S+ 0 0 18 -2,-1.3 4,-2.0 2,-0.2 -1,-0.2 0.634 72.1 62.4 -85.6 -15.3 25.9 3.3 0.8 50 52 A Q H > S+ 0 0 117 2,-0.2 4,-1.8 3,-0.1 -1,-0.2 0.921 105.6 46.1 -72.2 -42.0 29.1 3.0 2.8 51 53 A R H > S+ 0 0 136 2,-0.2 4,-2.7 1,-0.2 5,-0.3 0.932 112.1 55.5 -62.5 -43.1 28.4 6.4 4.4 52 54 A L H X S+ 0 0 2 -4,-1.4 4,-1.6 1,-0.2 -2,-0.2 0.935 110.6 40.2 -51.1 -57.8 24.8 5.3 5.0 53 55 A S H X S+ 0 0 17 -4,-2.0 4,-1.9 2,-0.2 -1,-0.2 0.833 115.7 54.1 -67.6 -30.8 25.6 2.1 7.0 54 56 A Q H >X S+ 0 0 64 -4,-1.8 4,-2.4 2,-0.2 3,-0.6 0.995 110.8 42.0 -67.5 -59.2 28.4 3.9 8.8 55 57 A K H 3X S+ 0 0 39 -4,-2.7 4,-1.7 1,-0.3 -1,-0.2 0.804 115.6 53.0 -55.3 -30.1 26.4 6.8 10.2 56 58 A T H 3X S+ 0 0 0 -4,-1.6 4,-2.0 -5,-0.3 -1,-0.3 0.840 108.6 49.5 -76.8 -34.3 23.6 4.3 10.9 57 59 A K H - 0 0 54 -2,-0.1 4,-2.0 1,-0.1 3,-0.2 -0.596 22.6-110.0 -98.4 159.0 21.2 5.4 25.4 65 67 A P H > S+ 0 0 91 0, 0.0 4,-2.0 0, 0.0 5,-0.1 0.824 119.2 57.1 -51.0 -38.0 18.0 4.0 27.1 66 68 A E H > S+ 0 0 129 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.932 109.2 44.1 -58.3 -47.9 17.2 7.6 28.3 67 69 A E H > S+ 0 0 14 -3,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.809 108.5 58.1 -70.3 -31.5 17.3 8.9 24.7 68 70 A K H X S+ 0 0 29 -4,-2.0 4,-0.8 1,-0.2 3,-0.3 0.933 107.3 47.0 -66.4 -44.1 15.2 6.0 23.5 69 71 A W H >< S+ 0 0 138 -4,-2.0 3,-0.9 1,-0.2 -2,-0.2 0.929 109.7 54.4 -60.9 -42.9 12.5 6.8 25.9 70 72 A D H 3< S+ 0 0 107 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.792 119.0 33.8 -59.0 -31.2 12.7 10.5 24.8 71 73 A L H 3< S+ 0 0 9 -4,-1.5 17,-2.5 -3,-0.3 -1,-0.2 0.340 91.0 134.4-104.7 -0.0 12.2 9.5 21.1 72 74 A A B << -h 88 0B 0 -3,-0.9 17,-0.2 -4,-0.8 11,-0.2 -0.216 54.6-123.6 -60.8 136.0 9.9 6.5 21.7 73 75 A I >> - 0 0 4 15,-2.1 3,-2.2 12,-0.1 4,-1.5 -0.265 39.1 -93.5 -65.2 165.1 6.8 6.1 19.6 74 76 A R T 34 S+ 0 0 28 9,-2.7 10,-0.1 6,-0.4 -1,-0.1 0.778 122.2 70.7 -51.8 -33.5 3.4 5.8 21.4 75 77 A A T 34 S+ 0 0 54 8,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.765 115.8 23.1 -55.4 -25.6 3.7 2.0 21.4 76 78 A Y T <4 S+ 0 0 44 -3,-2.2 2,-0.3 1,-0.2 -2,-0.2 0.488 128.2 44.2-121.2 -13.4 6.5 2.4 24.0 77 79 A N >< - 0 0 21 -4,-1.5 3,-2.1 3,-0.1 -1,-0.2 -0.833 57.6-162.9-142.0 100.0 5.8 5.8 25.6 78 80 A K T 3 S+ 0 0 188 -2,-0.3 3,-0.3 1,-0.3 -1,-0.1 0.747 89.7 66.8 -48.2 -27.3 2.2 6.8 26.6 79 81 A E T 3 S+ 0 0 169 1,-0.2 2,-0.6 2,-0.1 -1,-0.3 0.679 89.3 67.5 -72.8 -16.9 3.4 10.5 26.7 80 82 A H X + 0 0 35 -3,-2.1 3,-1.4 1,-0.2 -6,-0.4 -0.432 54.5 155.0-104.9 60.5 4.0 10.6 22.9 81 83 A Q T 3 S+ 0 0 131 -2,-0.6 -1,-0.2 -3,-0.3 -2,-0.1 0.705 72.4 55.6 -60.2 -21.5 0.4 10.3 21.5 82 84 A D T 3 S+ 0 0 143 -3,-0.2 2,-1.4 1,-0.1 3,-0.3 0.697 87.1 85.9 -86.3 -19.6 1.4 12.1 18.3 83 85 A Q < + 0 0 21 -3,-1.4 -9,-2.7 1,-0.2 -8,-0.3 -0.641 40.6 136.5 -84.6 83.3 4.2 9.7 17.5 84 86 A V S S+ 0 0 102 -2,-1.4 -1,-0.2 -11,-0.2 -9,-0.2 0.870 86.7 7.8 -90.2 -44.8 2.5 6.8 15.7 85 87 A R S S+ 0 0 15 -3,-0.3 2,-0.4 1,-0.1 17,-0.2 0.874 116.3 68.0-103.1 -49.3 5.0 6.4 12.9 86 88 A A S S+ 0 0 1 -4,-0.2 2,-0.3 15,-0.1 17,-0.2 -0.655 80.1 45.2 -87.6 128.1 8.1 8.6 13.6 87 89 A G E S- I 0 102B 0 15,-1.9 15,-2.4 -2,-0.4 2,-0.3 -0.921 89.7 -28.8 142.2-167.8 10.4 7.9 16.5 88 90 A Y E -hI 72 101B 0 -17,-2.5 -15,-2.1 -2,-0.3 2,-0.6 -0.661 37.8-155.7 -88.8 137.7 12.3 5.0 18.2 89 91 A Y E - I 0 100B 28 11,-3.7 11,-2.0 -2,-0.3 2,-0.1 -0.946 27.8-142.4-109.4 107.5 11.1 1.4 18.2 90 92 A L - 0 0 15 -2,-0.6 2,-0.1 9,-0.2 8,-0.1 -0.398 1.9-132.0 -82.7 146.5 12.6 -0.2 21.3 91 93 A S - 0 0 30 -2,-0.1 6,-0.2 6,-0.1 8,-0.1 -0.399 14.9-139.4 -77.3 168.7 14.0 -3.6 21.7 92 94 A I B >> -O 96 0C 79 4,-2.0 3,-3.0 -2,-0.1 4,-2.9 -0.872 22.0-129.5-129.5 98.7 13.0 -5.6 24.8 93 95 A P T 34 S+ 0 0 119 0, 0.0 4,-0.1 0, 0.0 0, 0.0 -0.164 93.4 17.0 -54.6 137.9 16.0 -7.5 26.1 94 96 A G T 34 S+ 0 0 56 1,-0.1 102,-0.4 2,-0.1 101,-0.1 0.267 137.2 38.9 90.5 -11.8 15.1 -11.2 26.7 95 97 A K T <4 S+ 0 0 130 -3,-3.0 2,-0.4 1,-0.3 -1,-0.1 0.647 113.4 32.0-136.9 -47.0 12.1 -10.9 24.5 96 98 A K B < -O 92 0C 29 -4,-2.9 -4,-2.0 1,-0.1 -1,-0.3 -0.994 50.2-177.4-131.0 125.1 12.4 -8.7 21.4 97 99 A A + 0 0 8 -2,-0.4 -1,-0.1 -6,-0.2 -6,-0.1 0.902 56.6 83.0 -89.0 -49.6 15.7 -8.3 19.5 98 100 A V + 0 0 28 99,-0.1 2,-0.3 110,-0.1 89,-0.2 -0.265 50.4 174.9 -65.7 140.6 15.0 -5.8 16.7 99 101 A E E + J 0 186B 8 87,-1.7 87,-3.0 -8,-0.1 2,-0.3 -0.986 6.1 167.1-139.7 154.4 15.1 -2.1 17.3 100 102 A S E -IJ 89 185B 4 -11,-2.0 -11,-3.7 -2,-0.3 2,-0.4 -0.973 30.4-132.8-161.4 170.8 14.7 0.9 14.9 101 103 A F E -IJ 88 184B 0 83,-1.1 83,-3.1 -2,-0.3 2,-0.4 -0.992 22.3-164.1-138.3 123.9 14.2 4.5 14.2 102 104 A C E -IJ 87 183B 5 -15,-2.4 -15,-1.9 -2,-0.4 2,-0.3 -0.906 7.5-179.2-115.3 135.2 11.7 5.8 11.7 103 105 A Y E - 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