==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-MAY-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 10-JUN-11 3SED . COMPND 2 MOLECULE: STEROID DELTA-ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS PUTIDA; . AUTHOR S.SOMAROWTHU,H.R.BRODKIN,J.A.D'AQUINO,D.RINGE,M.J.ONDRECHEN, . 124 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7057.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 89 71.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 33 26.6 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 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.8 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 . 2 1.6 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 . 5 4.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 7 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 31 25.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.6 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 0 0 0 1 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 2 3 0 0 0 1 0 0 0 0 1 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 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 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 L 0 0 105 0, 0.0 107,-0.2 0, 0.0 78,-0.1 0.000 360.0 360.0 360.0 152.7 -3.0 8.5 14.7 2 4 A P - 0 0 11 0, 0.0 77,-0.5 0, 0.0 104,-0.1 -0.229 360.0-110.8 -53.8 144.2 -6.8 9.2 14.8 3 5 A T > - 0 0 75 75,-0.1 4,-2.8 76,-0.1 5,-0.2 -0.199 30.6 -99.6 -72.6 169.8 -8.8 6.5 16.6 4 6 A A H > S+ 0 0 22 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.935 127.1 47.5 -57.4 -45.0 -11.2 4.2 14.7 5 7 A Q H > S+ 0 0 162 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.899 111.7 51.1 -62.2 -39.4 -14.2 6.4 15.7 6 8 A E H > S+ 0 0 106 1,-0.2 4,-2.8 2,-0.2 -2,-0.2 0.897 106.6 53.8 -65.2 -40.0 -12.3 9.5 14.7 7 9 A V H X S+ 0 0 0 -4,-2.8 4,-2.8 2,-0.2 5,-0.3 0.904 106.7 52.5 -58.9 -43.9 -11.5 8.1 11.3 8 10 A Q H X S+ 0 0 87 -4,-2.0 4,-2.1 -5,-0.2 -1,-0.2 0.931 111.8 46.0 -57.8 -46.9 -15.2 7.4 10.8 9 11 A G H X S+ 0 0 43 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.917 114.2 47.4 -63.1 -44.3 -16.0 11.0 11.6 10 12 A L H X S+ 0 0 41 -4,-2.8 4,-2.5 2,-0.2 -2,-0.2 0.900 112.7 47.3 -67.6 -41.3 -13.2 12.4 9.4 11 13 A M H X S+ 0 0 2 -4,-2.8 4,-1.7 2,-0.2 -1,-0.2 0.882 112.6 50.2 -70.4 -34.3 -14.0 10.3 6.4 12 14 A A H X S+ 0 0 32 -4,-2.1 4,-1.9 -5,-0.3 -1,-0.2 0.893 109.3 51.9 -64.6 -41.1 -17.7 11.2 6.8 13 15 A R H X S+ 0 0 128 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.921 104.8 56.6 -66.4 -35.7 -16.7 14.9 7.0 14 16 A Y H X S+ 0 0 9 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.917 106.7 49.1 -57.3 -46.5 -14.7 14.5 3.8 15 17 A I H X S+ 0 0 0 -4,-1.7 4,-2.6 1,-0.2 -1,-0.2 0.899 109.1 52.1 -60.7 -41.8 -17.8 13.3 2.0 16 18 A E H X S+ 0 0 105 -4,-1.9 4,-1.8 1,-0.2 -1,-0.2 0.885 109.1 50.6 -62.8 -37.2 -19.9 16.2 3.3 17 19 A L H X>S+ 0 0 18 -4,-2.1 5,-1.8 2,-0.2 4,-1.8 0.857 111.0 47.8 -68.6 -36.9 -17.2 18.7 2.0 18 20 A V H <5S+ 0 0 8 -4,-2.0 -2,-0.2 3,-0.2 -1,-0.2 0.916 108.2 57.1 -67.2 -41.2 -17.3 17.1 -1.4 19 21 A D H <5S+ 0 0 53 -4,-2.6 45,-0.3 1,-0.2 -2,-0.2 0.863 115.8 33.8 -59.7 -41.4 -21.1 17.2 -1.4 20 22 A V H <5S- 0 0 111 -4,-1.8 -1,-0.2 -5,-0.1 -2,-0.2 0.724 108.4-126.3 -86.5 -22.8 -21.1 21.0 -0.8 21 23 A G T <5 + 0 0 32 -4,-1.8 2,-1.4 -5,-0.2 -3,-0.2 0.862 43.7 167.1 84.0 37.5 -18.0 21.5 -2.9 22 24 A D >< - 0 0 76 -5,-1.8 4,-2.6 1,-0.2 -1,-0.2 -0.685 9.6-178.1 -86.1 88.4 -15.9 23.4 -0.4 23 25 A I H > S+ 0 0 32 -2,-1.4 4,-2.6 1,-0.2 5,-0.2 0.912 77.9 48.7 -55.2 -52.6 -12.6 23.2 -2.1 24 26 A E H > S+ 0 0 167 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.871 112.8 48.7 -59.6 -38.5 -10.6 25.1 0.5 25 27 A A H > S+ 0 0 19 2,-0.2 4,-0.9 1,-0.2 -1,-0.2 0.902 111.2 49.9 -70.3 -39.1 -12.1 23.0 3.3 26 28 A I H >X S+ 0 0 0 -4,-2.6 3,-1.0 1,-0.2 4,-0.6 0.942 110.7 50.0 -59.5 -47.7 -11.3 19.7 1.4 27 29 A V H >< S+ 0 0 18 -4,-2.6 3,-1.2 1,-0.3 -2,-0.2 0.874 104.8 57.5 -63.1 -37.1 -7.7 20.8 0.8 28 30 A Q H 3< S+ 0 0 96 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.751 96.6 64.2 -65.4 -23.0 -7.3 21.7 4.5 29 31 A M H << S+ 0 0 11 -3,-1.0 83,-3.0 -4,-0.9 -1,-0.3 0.735 94.1 78.8 -70.6 -23.1 -8.2 18.1 5.4 30 32 A Y E << S-a 112 0A 0 -3,-1.2 83,-0.2 -4,-0.6 18,-0.1 -0.575 92.2-106.5 -83.9 149.9 -5.1 16.9 3.5 31 33 A A E > - 0 0 3 81,-3.1 3,-1.8 -2,-0.2 16,-0.1 -0.367 39.4-108.5 -62.7 154.5 -1.6 17.0 4.8 32 34 A D E 3 S+ 0 0 112 1,-0.3 16,-2.0 15,-0.1 17,-0.3 0.796 120.6 33.9 -60.3 -27.8 0.4 19.7 3.1 33 35 A D E 3 S+ 0 0 91 14,-0.2 -1,-0.3 15,-0.1 -2,-0.1 -0.068 91.8 145.1-115.6 28.8 2.4 17.1 1.2 34 36 A A E < - 0 0 0 -3,-1.8 13,-2.8 12,-0.1 2,-0.4 -0.148 40.1-134.8 -64.6 160.4 -0.4 14.5 0.8 35 37 A T E -aB 114 46A 26 78,-2.1 80,-1.8 11,-0.2 2,-0.4 -0.940 11.8-163.0-117.9 145.9 -0.9 12.3 -2.2 36 38 A V E -aB 115 45A 2 9,-1.8 9,-2.4 -2,-0.4 2,-0.6 -0.996 4.9-171.4-124.2 128.5 -4.0 11.5 -4.1 37 39 A E E -a 116 0A 37 78,-2.4 80,-2.9 -2,-0.4 3,-0.3 -0.952 17.9-171.9-117.5 106.4 -4.4 8.6 -6.5 38 40 A D S S+ 0 0 41 -2,-0.6 2,-0.1 1,-0.5 80,-0.1 -0.861 78.5 19.8-153.1 104.5 -7.7 9.0 -8.3 39 41 A P S > S- 0 0 27 0, 0.0 3,-2.2 0, 0.0 -1,-0.5 0.528 105.5-119.1 -74.4 153.9 -8.5 6.7 -9.9 40 42 A F T 3 S+ 0 0 85 77,-2.7 79,-0.3 -3,-0.3 -2,-0.1 -0.373 102.7 49.6 -57.5 135.9 -6.2 4.3 -8.2 41 43 A G T 3 S+ 0 0 69 1,-0.6 -1,-0.3 77,-0.1 77,-0.0 -0.047 92.3 96.4 114.7 -28.4 -3.8 3.1 -10.9 42 44 A Q S < S- 0 0 109 -3,-2.2 -1,-0.6 1,-0.1 0, 0.0 -0.553 90.7 -82.2 -89.8 159.6 -3.0 6.5 -12.1 43 45 A P - 0 0 98 0, 0.0 -5,-0.3 0, 0.0 -1,-0.1 -0.286 53.0-107.4 -60.1 143.5 0.1 8.5 -11.0 44 46 A P - 0 0 51 0, 0.0 2,-0.4 0, 0.0 -7,-0.2 -0.391 22.0-136.2 -70.7 149.3 -0.3 10.2 -7.7 45 47 A I E -B 36 0A 40 -9,-2.4 -9,-1.8 -2,-0.1 2,-0.4 -0.849 24.0-142.9-101.2 146.2 -0.7 14.0 -7.5 46 48 A H E > +B 35 0A 106 -2,-0.4 4,-0.5 -11,-0.2 -11,-0.2 -0.923 45.5 6.6-118.4 132.8 1.4 15.6 -4.7 47 49 A G H > S- 0 0 15 -13,-2.8 4,-2.6 -2,-0.4 -14,-0.2 0.297 81.4 -78.8 89.9 151.3 0.8 18.5 -2.4 48 50 A R H > S+ 0 0 63 -16,-2.0 4,-2.9 1,-0.2 5,-0.2 0.808 123.9 54.9 -59.3 -33.4 -2.1 20.8 -1.5 49 51 A E H > S+ 0 0 130 -17,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.965 112.8 41.9 -65.6 -48.0 -1.7 23.0 -4.5 50 52 A Q H X S+ 0 0 108 -4,-0.5 4,-2.2 1,-0.2 -2,-0.2 0.889 115.8 50.8 -63.8 -38.9 -2.0 20.1 -6.9 51 53 A I H X S+ 0 0 0 -4,-2.6 4,-2.4 2,-0.2 5,-0.2 0.914 109.0 51.1 -65.9 -41.6 -4.8 18.6 -4.9 52 54 A A H X S+ 0 0 5 -4,-2.9 4,-2.7 2,-0.2 -2,-0.2 0.925 110.3 49.1 -59.5 -43.1 -6.7 21.9 -4.9 53 55 A A H X S+ 0 0 30 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.913 109.6 53.0 -65.2 -39.9 -6.3 22.1 -8.7 54 56 A F H X S+ 0 0 53 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.927 112.9 42.4 -58.9 -48.3 -7.6 18.5 -8.9 55 57 A Y H X>S+ 0 0 10 -4,-2.4 4,-2.5 2,-0.2 5,-0.7 0.854 110.7 55.9 -71.3 -34.2 -10.7 19.3 -6.8 56 58 A R H X5S+ 0 0 123 -4,-2.7 4,-1.6 -5,-0.2 -1,-0.2 0.928 112.1 44.0 -59.6 -46.3 -11.4 22.6 -8.6 57 59 A Q H <5S+ 0 0 149 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.927 119.5 41.1 -63.1 -47.9 -11.4 20.8 -11.9 58 60 A G H <5S+ 0 0 45 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.749 129.2 24.6 -77.4 -26.7 -13.5 17.9 -10.7 59 61 A L H <5S+ 0 0 21 -4,-2.5 3,-0.3 -5,-0.1 -3,-0.2 0.746 102.1 86.2-108.8 -36.0 -16.1 19.7 -8.6 60 62 A G S < - 0 0 23 4,-2.4 3,-2.0 -2,-0.2 -1,-0.1 -0.394 38.7 -86.5 -99.9-177.6 -1.2 11.3 9.9 108 109 A E T 3 S+ 0 0 147 1,-0.3 -1,-0.0 -107,-0.2 -29,-0.0 0.568 127.1 55.3 -67.2 -8.3 -0.5 12.0 13.6 109 110 A H T 3 S- 0 0 143 2,-0.2 -1,-0.3 -107,-0.0 3,-0.1 0.271 120.0-104.7-107.7 8.5 -2.2 15.4 13.1 110 111 A G S < S+ 0 0 25 -3,-2.0 2,-0.3 1,-0.3 -2,-0.1 0.698 78.9 130.7 77.5 19.6 -5.5 14.0 11.8 111 112 A R - 0 0 90 -81,-0.0 -4,-2.4 1,-0.0 2,-0.5 -0.793 67.3-101.8-105.8 150.2 -4.8 15.0 8.2 112 113 A I E +aH 30 106A 1 -83,-3.0 -81,-3.1 -2,-0.3 -6,-0.3 -0.558 37.8 175.0 -71.3 118.1 -5.1 12.8 5.1 113 114 A Q E S+ 0 0 39 -8,-3.0 -78,-2.1 -2,-0.5 2,-0.4 0.820 70.6 14.0 -89.7 -40.0 -1.6 11.7 4.1 114 115 A T E -aH 35 105A 24 -9,-1.6 -9,-2.4 -80,-0.2 2,-0.4 -1.000 62.5-172.5-139.4 137.7 -2.7 9.4 1.3 115 116 A M E -aH 36 104A 3 -80,-1.8 -78,-2.4 -2,-0.4 2,-0.5 -0.999 1.3-172.2-128.3 131.5 -6.0 9.0 -0.5 116 117 A Q E -aH 37 103A 45 -13,-2.7 -13,-2.6 -2,-0.4 2,-0.8 -0.979 7.2-160.8-126.8 116.7 -6.7 6.2 -3.0 117 118 A A E - H 0 102A 0 -80,-2.9 -77,-2.7 -2,-0.5 2,-0.6 -0.864 9.1-155.3-102.1 106.0 -10.0 6.4 -5.0 118 119 A Y E + H 0 101A 102 -17,-3.2 -17,-1.9 -2,-0.8 2,-0.3 -0.733 41.3 111.4 -84.6 119.9 -10.9 3.0 -6.4 119 120 A W - 0 0 70 -2,-0.6 2,-0.3 -79,-0.3 -19,-0.1 -0.910 33.9-171.4-172.9 157.0 -13.2 3.2 -9.5 120 121 A S > - 0 0 44 -2,-0.3 3,-2.3 -21,-0.2 -21,-0.2 -0.870 51.1 -80.9-142.3-177.8 -13.2 2.6 -13.2 121 122 A E G > S+ 0 0 149 1,-0.3 3,-2.1 -2,-0.3 0, 0.0 0.798 122.1 69.4 -59.2 -28.4 -15.5 3.3 -16.1 122 123 A V G 3 S+ 0 0 121 1,-0.3 -1,-0.3 -24,-0.0 -3,-0.0 0.749 95.2 58.2 -58.5 -22.1 -17.5 0.2 -15.2 123 124 A N G < S+ 0 0 56 -3,-2.3 -24,-2.0 -24,-0.1 2,-0.3 0.378 88.4 95.2 -92.2 2.8 -18.6 2.2 -12.1 124 125 A L E < -G 98 0A 81 -3,-2.1 2,-0.4 -26,-0.2 -26,-0.2 -0.743 51.7-172.1 -96.5 143.3 -20.1 5.1 -14.1 125 126 A S E G 97 0A 57 -28,-2.3 -28,-2.5 -2,-0.3 -2,-0.0 -0.996 360.0 360.0-135.7 130.5 -23.7 5.4 -15.0 126 127 A V 0 0 145 -2,-0.4 -30,-0.3 -30,-0.2 -36,-0.1 -0.666 360.0 360.0 -83.2 360.0 -25.4 7.9 -17.3