==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 15-OCT-07 2VE1 . COMPND 2 MOLECULE: ISOPENICILLIN N SYNTHETASE; . 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) . 15049.0 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 . 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 . 27 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 77 23.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.5 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 2 0 0 0 0 0 0 1 0 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 3 5 2 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 0 165 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 137.8 17.2 -28.2 -0.2 2 4 A V - 0 0 71 1,-0.0 236,-0.1 236,-0.0 2,-0.1 -0.780 360.0-137.0 -76.7 131.7 15.9 -24.6 -0.0 3 5 A S - 0 0 67 -2,-0.5 236,-2.3 234,-0.4 2,-0.4 -0.320 11.6-108.3 -89.4 172.2 16.5 -23.1 -3.5 4 6 A K B -a 239 0A 125 234,-0.2 236,-0.2 -2,-0.1 2,-0.1 -0.878 26.0-122.8-113.3 133.5 17.8 -19.8 -4.4 5 7 A A - 0 0 14 234,-2.5 2,-0.8 -2,-0.4 236,-0.3 -0.387 22.4-118.9 -72.6 146.4 15.8 -16.9 -6.0 6 8 A N + 0 0 100 -2,-0.1 31,-0.4 234,-0.1 33,-0.2 -0.781 39.3 171.8 -89.1 108.5 16.7 -15.3 -9.3 7 9 A V - 0 0 25 -2,-0.8 33,-0.2 30,-0.1 34,-0.0 -0.865 20.3-149.8-123.3 94.4 17.5 -11.7 -8.4 8 10 A P - 0 0 43 0, 0.0 33,-2.4 0, 0.0 2,-0.6 -0.368 11.6-126.5 -73.5 150.3 18.9 -9.9 -11.4 9 11 A K E -f 41 0B 119 31,-0.2 2,-0.5 33,-0.1 33,-0.2 -0.834 29.3-164.7 -88.8 116.6 21.3 -7.1 -11.1 10 12 A I E -f 42 0B 0 31,-3.4 33,-2.7 -2,-0.6 2,-0.8 -0.929 18.6-139.1-113.6 115.8 20.0 -4.1 -13.1 11 13 A D E +f 43 0B 67 -2,-0.5 33,-0.2 31,-0.2 31,-0.1 -0.599 23.8 179.2 -65.3 108.9 22.1 -1.0 -14.1 12 14 A V > + 0 0 0 31,-2.1 3,-2.0 -2,-0.8 4,-0.3 0.399 47.7 107.7 -97.9 3.3 19.6 1.8 -13.5 13 15 A S G > S+ 0 0 45 30,-0.4 3,-1.7 1,-0.3 -1,-0.2 0.828 70.4 61.6 -58.8 -36.3 22.0 4.6 -14.5 14 16 A P G > S+ 0 0 34 0, 0.0 3,-2.2 0, 0.0 5,-0.3 0.801 88.2 72.2 -59.5 -24.9 20.2 5.3 -17.8 15 17 A L G < S+ 0 0 2 -3,-2.0 -2,-0.2 1,-0.3 141,-0.1 0.645 95.9 53.8 -67.1 -10.0 17.0 6.2 -15.8 16 18 A F G < S+ 0 0 113 -3,-1.7 -1,-0.3 -4,-0.3 2,-0.1 0.405 108.1 62.5 -95.5 -0.4 18.9 9.4 -14.8 17 19 A G S < S- 0 0 30 -3,-2.2 6,-0.0 -4,-0.2 0, 0.0 -0.256 84.9-110.2-114.7-167.4 19.7 10.4 -18.4 18 20 A D S S+ 0 0 146 -2,-0.1 2,-1.0 5,-0.0 3,-0.1 0.005 73.9 113.8-117.5 20.1 18.1 11.3 -21.8 19 21 A D > - 0 0 91 -5,-0.3 4,-1.6 1,-0.2 -2,-0.1 -0.834 47.2-171.5 -90.0 97.4 18.9 8.3 -23.8 20 22 A Q H > S+ 0 0 105 -2,-1.0 4,-1.8 1,-0.2 -1,-0.2 0.886 79.7 50.5 -65.7 -40.7 15.3 7.1 -24.3 21 23 A A H > S+ 0 0 51 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.905 107.9 53.3 -61.4 -44.1 16.0 3.8 -25.9 22 24 A A H > S+ 0 0 12 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.877 107.1 53.3 -59.0 -35.0 18.5 2.9 -23.1 23 25 A K H X S+ 0 0 5 -4,-1.6 4,-2.6 1,-0.2 3,-0.3 0.897 105.3 53.8 -68.9 -38.7 15.8 3.6 -20.6 24 26 A M H X S+ 0 0 105 -4,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.880 103.9 55.5 -61.4 -38.0 13.5 1.2 -22.4 25 27 A R H X S+ 0 0 150 -4,-2.0 4,-0.8 1,-0.2 -1,-0.2 0.810 110.5 45.7 -67.4 -26.5 16.1 -1.5 -22.1 26 28 A V H >X S+ 0 0 4 -4,-1.3 4,-2.3 -3,-0.3 3,-0.6 0.918 109.1 55.1 -75.0 -47.8 16.1 -0.9 -18.3 27 29 A A H 3X S+ 0 0 3 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.854 104.6 55.7 -49.0 -41.5 12.2 -0.9 -18.2 28 30 A Q H 3X S+ 0 0 118 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.837 107.1 47.3 -64.1 -39.3 12.3 -4.3 -19.9 29 31 A Q H <>S+ 0 0 2 -4,-2.4 5,-2.1 1,-0.2 3,-0.7 0.895 110.1 53.4 -57.7 -43.7 11.9 -9.2 -12.7 34 36 A S H 3<5S+ 0 0 8 -4,-2.5 230,-0.5 1,-0.3 -2,-0.2 0.794 111.6 45.6 -69.9 -26.9 8.5 -7.9 -11.7 35 37 A R H 3<5S+ 0 0 103 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.574 116.7 46.7 -88.7 -15.1 6.8 -10.8 -13.4 36 38 A D T <<5S- 0 0 99 -4,-0.9 -3,-0.1 -3,-0.7 -2,-0.1 0.613 134.9 -26.0 -92.4-112.5 9.2 -13.5 -12.0 37 39 A T T 5S- 0 0 16 -31,-0.4 -3,-0.1 2,-0.2 -4,-0.1 0.737 83.4-121.3 -79.3 -23.5 10.1 -13.5 -8.3 38 40 A G S > S+ 0 0 17 -2,-1.4 4,-1.4 1,-0.2 3,-0.6 0.627 71.1 64.2 -81.9 -16.4 26.1 3.4 0.7 50 52 A Q H 3> S+ 0 0 153 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.888 101.0 54.0 -70.3 -33.8 29.4 3.0 2.6 51 53 A R H 34 S+ 0 0 130 1,-0.2 4,-0.4 2,-0.2 -1,-0.2 0.410 109.1 49.8 -81.9 3.2 28.6 6.4 4.2 52 54 A L H <> S+ 0 0 2 -3,-0.6 4,-1.4 2,-0.1 -1,-0.2 0.780 106.1 47.2-115.2 -43.9 25.2 5.2 5.4 53 55 A S H X S+ 0 0 23 -4,-1.4 4,-1.9 2,-0.2 5,-0.2 0.842 112.5 56.6 -65.4 -29.9 25.8 1.8 7.1 54 56 A Q H X S+ 0 0 125 -4,-1.1 4,-1.7 1,-0.2 3,-0.3 0.996 108.8 41.9 -62.6 -64.6 28.6 3.6 9.0 55 57 A K H > S+ 0 0 52 -4,-0.4 4,-1.7 1,-0.2 -1,-0.2 0.738 111.9 57.5 -51.5 -31.9 26.5 6.4 10.4 56 58 A T H X S+ 0 0 0 -4,-1.4 4,-2.4 2,-0.2 5,-0.2 0.920 105.3 48.7 -76.5 -47.4 23.7 4.0 11.3 57 59 A K H X S+ 0 0 78 -4,-1.9 4,-3.1 -3,-0.3 5,-0.3 0.988 108.6 52.7 -45.7 -72.7 25.8 1.7 13.5 58 60 A E H X S+ 0 0 105 -4,-1.7 4,-3.2 1,-0.2 5,-0.2 0.875 111.2 48.5 -31.0 -63.0 27.3 4.6 15.5 59 61 A F H X S+ 0 0 2 -4,-1.7 4,-1.5 1,-0.2 -1,-0.2 0.937 115.0 41.7 -45.5 -62.9 23.7 5.9 16.2 60 62 A H H < S+ 0 0 5 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.863 118.5 48.4 -60.8 -37.2 22.2 2.5 17.4 61 63 A M H < S+ 0 0 116 -4,-3.1 -1,-0.2 -5,-0.2 -2,-0.2 0.906 117.7 37.2 -66.1 -44.9 25.4 1.7 19.3 62 64 A S H < S+ 0 0 68 -4,-3.2 2,-0.2 -5,-0.3 -2,-0.2 0.514 86.7 107.7 -93.4 -5.9 25.8 5.0 21.2 63 65 A I < - 0 0 10 -4,-1.5 70,-0.0 -5,-0.2 -4,-0.0 -0.555 60.7-142.8 -74.5 137.7 22.1 5.9 21.9 64 66 A T > - 0 0 57 -2,-0.2 4,-1.9 1,-0.1 5,-0.1 -0.521 22.3-106.2 -99.9 164.7 21.3 5.5 25.7 65 67 A P H > S+ 0 0 93 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.860 120.1 54.7 -52.8 -44.6 18.1 4.2 27.5 66 68 A E H > S+ 0 0 128 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.922 109.7 46.0 -53.4 -49.5 17.3 7.8 28.5 67 69 A E H > S+ 0 0 15 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.848 109.0 55.3 -67.1 -37.0 17.4 9.0 25.0 68 70 A K H < S+ 0 0 34 -4,-1.9 4,-0.4 2,-0.2 20,-0.2 0.857 108.8 46.7 -66.0 -41.9 15.3 6.1 23.6 69 71 A W H >< S+ 0 0 131 -4,-2.0 3,-1.0 2,-0.2 -2,-0.2 0.909 110.5 54.4 -61.6 -43.3 12.5 6.9 26.1 70 72 A D H 3< S+ 0 0 111 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.803 118.6 35.0 -58.8 -32.8 12.7 10.6 25.1 71 73 A L T 3< S+ 0 0 12 -4,-1.3 17,-2.3 -5,-0.1 -1,-0.2 0.334 92.0 133.4 -98.2 0.2 12.4 9.6 21.4 72 74 A A B < -h 88 0B 0 -3,-1.0 17,-0.2 -4,-0.4 11,-0.1 -0.242 54.0-121.9 -70.7 142.0 9.9 6.7 21.8 73 75 A I >> - 0 0 3 15,-2.2 3,-2.7 12,-0.1 4,-1.4 -0.265 40.1 -92.6 -68.3 163.9 6.8 6.2 19.7 74 76 A R T 34 S+ 0 0 105 9,-2.9 10,-0.1 6,-0.4 6,-0.1 0.786 122.7 65.3 -54.2 -33.9 3.3 5.9 21.5 75 77 A A T 34 S+ 0 0 57 8,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.652 115.6 29.0 -62.6 -20.6 3.5 2.1 21.7 76 78 A Y T <4 S+ 0 0 47 -3,-2.7 2,-0.3 1,-0.3 -2,-0.2 0.569 129.4 34.9-111.5 -18.1 6.5 2.5 24.1 77 79 A N >< - 0 0 22 -4,-1.4 3,-1.8 3,-0.1 -1,-0.3 -0.886 58.7-162.2-146.5 100.6 5.8 5.9 25.8 78 80 A K T 3 S+ 0 0 186 -2,-0.3 3,-0.4 1,-0.3 -4,-0.1 0.669 88.8 70.8 -58.3 -19.2 2.1 6.9 26.5 79 81 A E T 3 S+ 0 0 171 1,-0.2 2,-0.4 2,-0.1 -1,-0.3 0.663 89.1 67.0 -68.6 -17.1 3.3 10.6 26.9 80 82 A H X + 0 0 38 -3,-1.8 3,-1.7 1,-0.2 -6,-0.4 -0.379 54.9 153.7-109.9 52.3 3.9 10.7 23.1 81 83 A Q T 3 S+ 0 0 99 -3,-0.4 -1,-0.2 -2,-0.4 -2,-0.1 0.734 72.6 54.9 -51.2 -29.4 0.4 10.4 21.7 82 84 A D T 3 S+ 0 0 147 -3,-0.2 2,-1.2 1,-0.1 3,-0.3 0.660 88.3 84.4 -81.1 -21.1 1.3 12.3 18.4 83 85 A Q < + 0 0 21 -3,-1.7 -9,-2.9 1,-0.2 -8,-0.3 -0.730 42.5 137.1 -84.1 88.1 4.2 9.9 17.6 84 86 A V S S+ 0 0 75 -2,-1.2 -1,-0.2 -11,-0.2 -9,-0.1 0.808 84.8 9.3 -95.1 -40.0 2.5 7.0 15.8 85 87 A R S S+ 0 0 16 -3,-0.3 2,-0.3 1,-0.1 17,-0.2 0.838 115.0 68.7-107.4 -45.1 5.1 6.5 13.0 86 88 A A S S+ 0 0 1 15,-0.1 2,-0.3 -14,-0.1 17,-0.2 -0.648 80.0 35.7 -94.1 133.9 8.1 8.7 13.7 87 89 A G E S- I 0 102B 0 15,-1.9 15,-2.4 -2,-0.3 2,-0.3 -0.881 91.3 -17.4 133.9-158.0 10.7 8.0 16.5 88 90 A Y E -hI 72 101B 0 -17,-2.3 -15,-2.2 -2,-0.3 2,-0.6 -0.668 37.5-161.7 -95.2 135.2 12.3 5.2 18.4 89 91 A Y E - I 0 100B 30 11,-2.8 11,-1.8 -2,-0.3 2,-0.0 -0.940 28.3-143.4-111.8 100.6 11.0 1.5 18.5 90 92 A L - 0 0 19 -2,-0.6 2,-0.1 9,-0.2 8,-0.1 -0.339 2.6-129.9 -75.1 149.2 12.7 -0.1 21.5 91 93 A S - 0 0 28 6,-0.1 6,-0.2 -2,-0.0 8,-0.1 -0.386 16.8-137.1 -76.1 168.1 14.0 -3.6 21.9 92 94 A I B >> -O 96 0C 82 4,-2.2 3,-3.1 -2,-0.1 4,-2.5 -0.825 22.0-128.8-130.3 94.3 13.0 -5.6 25.0 93 95 A P T 34 S+ 0 0 117 0, 0.0 4,-0.1 0, 0.0 0, 0.0 -0.095 94.1 16.6 -49.7 136.6 16.0 -7.5 26.4 94 96 A G T 34 S+ 0 0 57 1,-0.1 102,-0.4 2,-0.0 103,-0.1 0.183 136.8 40.4 87.0 -14.2 15.1 -11.1 26.9 95 97 A K T <4 S+ 0 0 136 -3,-3.1 2,-0.4 1,-0.3 -1,-0.1 0.684 113.3 29.5-132.5 -42.0 12.1 -10.8 24.7 96 98 A K B < -O 92 0C 32 -4,-2.5 -4,-2.2 1,-0.1 -1,-0.3 -0.986 50.0-175.1-137.9 119.2 12.5 -8.7 21.5 97 99 A A + 0 0 9 -2,-0.4 -6,-0.1 -6,-0.2 -1,-0.1 0.876 56.8 86.5 -79.7 -43.9 15.8 -8.3 19.7 98 100 A V + 0 0 30 89,-0.1 2,-0.3 110,-0.1 89,-0.2 -0.340 48.7 175.5 -76.7 140.1 15.1 -5.8 17.0 99 101 A E E + J 0 186B 8 87,-1.8 87,-2.8 -8,-0.1 2,-0.3 -0.994 5.3 170.9-138.2 153.7 15.2 -2.0 17.4 100 102 A S E -IJ 89 185B 6 -11,-1.8 -11,-2.8 -2,-0.3 2,-0.4 -0.941 28.8-136.1-153.6 168.6 14.7 0.8 15.0 101 103 A F E -IJ 88 184B 0 83,-1.4 83,-2.7 -2,-0.3 2,-0.4 -0.966 22.9-164.0-134.8 119.8 14.3 4.6 14.3 102 104 A C E +IJ 87 183B 6 -15,-2.4 -15,-1.9 -2,-0.4 2,-0.3 -0.837 8.9 177.2-105.1 137.1 11.7 5.9 11.8 103 105 A Y E - 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0 0 162 -3,-1.7 -3,-0.2 1,-0.2 -2,-0.1 0.879 37.2-176.6 56.2 39.5 -3.7 17.3 11.9 119 121 A T > < - 0 0 16 -5,-2.2 3,-1.5 1,-0.1 -1,-0.2 -0.512 32.7 -98.4 -69.7 133.8 -4.2 15.0 8.9 120 122 A P T 3 S+ 0 0 57 0, 0.0 -1,-0.1 0, 0.0 196,-0.1 -0.172 104.9 24.3 -52.6 142.6 -3.6 11.3 9.8 121 123 A T T 3 S+ 0 0 22 1,-0.2 2,-0.5 -3,-0.1 -2,-0.1 0.233 96.4 108.5 82.2 -3.6 -0.2 9.7 8.9 122 124 A H < + 0 0 16 -3,-1.5 2,-0.3 -8,-0.2 -1,-0.2 -0.883 40.7 160.1-105.5 131.4 1.6 13.1 9.0 123 125 A E - 0 0 17 -2,-0.5 2,-0.5 -18,-0.1 -15,-0.1 -0.967 42.5-112.5-147.3 157.1 4.0 13.9 11.8 124 126 A V - 0 0 63 -2,-0.3 -15,-0.1 -38,-0.1 -38,-0.1 -0.803 46.5-110.8 -90.2 121.9 6.9 16.2 12.6 125 127 A N - 0 0 16 -2,-0.5 2,-0.3 -17,-0.5 -22,-0.1 -0.219 23.7-144.3 -51.1 141.5 10.2 14.2 13.0 126 128 A V - 0 0 38 -55,-0.1 -39,-0.1 0, 0.0 -55,-0.1 -0.844 20.2-170.6-106.2 146.5 11.8 13.9 16.4 127 129 A W - 0 0 46 -2,-0.3 3,-0.1 -24,-0.0 -24,-0.0 -0.968 22.1-106.4-137.1 151.9 15.6 13.8 16.6 128 130 A P - 0 0 16 0, 0.0 2,-0.3 0, 0.0 9,-0.1 -0.223 56.7 -70.1 -71.2 164.4 18.3 13.2 19.2 129 131 A D > - 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