==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 17-MAY-03 1OGX . COMPND 2 MOLECULE: STEROID DELTA-ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS PUTIDA; . AUTHOR N.-C.HA,M.-S.KIM,B.-H.OH . 252 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12364.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 185 73.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 70 27.8 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 . 4 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 3 1.2 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 . 17 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 17 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 58 23.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 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 0 2 0 0 0 0 0 1 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 2 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 . 0 6 0 2 0 2 0 0 0 0 0 2 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 2 0 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 2 A N 0 0 57 0, 0.0 78,-0.2 0, 0.0 106,-0.1 0.000 360.0 360.0 360.0 57.0 8.2 -49.7 -36.9 2 3 A L + 0 0 128 105,-0.5 106,-0.1 77,-0.1 2,-0.1 0.633 360.0 97.4-124.7 -30.8 9.8 -53.0 -38.0 3 4 A P S S- 0 0 11 0, 0.0 76,-0.4 0, 0.0 103,-0.1 -0.482 78.9-117.9 -63.0 137.3 13.5 -52.8 -37.5 4 5 A T >> - 0 0 71 -2,-0.1 4,-2.7 1,-0.1 3,-0.5 -0.277 27.9 -99.1 -66.4 167.6 14.3 -54.5 -34.1 5 6 A A H 3> S+ 0 0 5 1,-0.3 4,-1.8 2,-0.2 5,-0.1 0.881 127.9 50.8 -56.5 -40.5 15.8 -52.5 -31.3 6 7 A Q H 3> S+ 0 0 141 2,-0.2 4,-1.4 1,-0.2 -1,-0.3 0.822 109.0 51.1 -66.4 -33.5 19.2 -54.0 -32.2 7 8 A E H <> S+ 0 0 105 -3,-0.5 4,-2.7 2,-0.2 -2,-0.2 0.917 106.8 53.9 -69.8 -41.8 18.7 -53.0 -35.8 8 9 A V H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 5,-0.3 0.896 106.6 52.1 -57.9 -43.8 17.8 -49.4 -34.8 9 10 A Q H X S+ 0 0 53 -4,-1.8 4,-1.9 -5,-0.2 -1,-0.2 0.897 112.0 46.6 -59.9 -42.3 21.1 -49.1 -32.9 10 11 A G H X S+ 0 0 44 -4,-1.4 4,-1.9 2,-0.2 -2,-0.2 0.926 112.4 48.2 -65.3 -47.0 23.0 -50.3 -35.9 11 12 A L H X S+ 0 0 46 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.901 113.8 47.4 -59.7 -45.7 21.2 -48.0 -38.4 12 13 A M H X S+ 0 0 0 -4,-2.5 4,-1.5 1,-0.2 -1,-0.2 0.882 111.1 49.6 -69.1 -36.9 21.7 -45.0 -36.2 13 14 A A H X S+ 0 0 26 -4,-1.9 4,-1.4 -5,-0.3 -1,-0.2 0.861 110.1 52.3 -69.8 -32.8 25.4 -45.6 -35.5 14 15 A R H X S+ 0 0 116 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.926 103.7 57.6 -66.0 -43.1 25.9 -46.1 -39.3 15 16 A Y H X S+ 0 0 8 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.898 105.4 49.9 -53.0 -45.1 24.3 -42.7 -39.9 16 17 A I H X S+ 0 0 7 -4,-1.5 4,-2.4 1,-0.2 -1,-0.2 0.868 108.5 53.7 -63.0 -37.3 26.8 -41.0 -37.6 17 18 A E H X S+ 0 0 124 -4,-1.4 4,-2.2 2,-0.2 -1,-0.2 0.888 109.4 47.4 -63.6 -41.6 29.6 -42.7 -39.5 18 19 A L H X>S+ 0 0 16 -4,-2.2 4,-1.9 2,-0.2 5,-1.9 0.900 111.8 50.0 -68.0 -40.7 28.4 -41.4 -42.9 19 20 A V H <5S+ 0 0 11 -4,-2.2 -2,-0.2 2,-0.2 -1,-0.2 0.928 109.0 53.6 -63.3 -41.8 28.0 -37.9 -41.5 20 21 A D H <5S+ 0 0 49 -4,-2.4 45,-0.2 1,-0.2 -2,-0.2 0.941 115.6 37.5 -58.9 -50.2 31.5 -38.1 -40.1 21 22 A V H <5S- 0 0 97 -4,-2.2 -1,-0.2 -5,-0.1 -2,-0.2 0.704 110.4-123.1 -75.2 -21.1 33.0 -39.1 -43.5 22 23 A G T <5 + 0 0 28 -4,-1.9 2,-2.3 1,-0.2 -3,-0.2 0.726 49.0 162.9 85.9 23.7 30.6 -36.7 -45.3 23 24 A D >< + 0 0 66 -5,-1.9 4,-1.9 1,-0.2 -1,-0.2 -0.478 6.1 172.4 -78.0 78.4 29.0 -39.3 -47.6 24 25 A I H > S+ 0 0 15 -2,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.819 71.9 57.4 -58.3 -32.2 26.1 -37.2 -48.5 25 26 A E H > S+ 0 0 170 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.966 108.6 43.9 -63.5 -54.9 24.8 -39.7 -51.1 26 27 A A H 4 S+ 0 0 21 1,-0.2 4,-0.4 2,-0.2 -1,-0.2 0.828 111.0 56.5 -61.1 -33.4 24.6 -42.6 -48.7 27 28 A I H >X S+ 0 0 0 -4,-1.9 3,-1.9 1,-0.2 4,-0.8 0.964 105.4 49.4 -64.0 -49.9 22.9 -40.4 -46.0 28 29 A V H >< S+ 0 0 20 -4,-2.0 3,-0.7 1,-0.3 -1,-0.2 0.837 106.3 56.4 -59.9 -34.4 20.1 -39.3 -48.3 29 30 A Q T 3< S+ 0 0 100 -4,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.611 95.6 66.0 -74.2 -11.9 19.4 -42.8 -49.2 30 31 A M T <4 S+ 0 0 15 -3,-1.9 82,-2.4 -4,-0.4 -1,-0.2 0.771 94.1 80.6 -75.9 -25.3 19.0 -43.7 -45.5 31 32 A Y E << S-a 112 0A 0 -4,-0.8 82,-0.2 -3,-0.7 2,-0.1 -0.508 90.5-112.4 -85.9 147.4 15.9 -41.5 -45.7 32 33 A A E > - 0 0 3 80,-2.4 3,-1.7 -2,-0.2 16,-0.1 -0.436 38.1-110.6 -66.5 152.8 12.5 -42.4 -46.9 33 34 A D E 3 S+ 0 0 108 1,-0.3 16,-1.8 15,-0.1 17,-0.3 0.749 118.9 33.8 -61.0 -27.5 11.7 -40.4 -50.2 34 35 A D E 3 S+ 0 0 90 14,-0.2 -1,-0.3 15,-0.1 -2,-0.0 -0.090 91.4 142.9-116.9 30.1 9.1 -38.2 -48.4 35 36 A A E < - 0 0 1 -3,-1.7 13,-3.0 77,-0.1 2,-0.4 -0.198 41.7-135.2 -67.1 161.4 10.8 -38.2 -44.9 36 37 A T E -aB 114 47A 34 77,-1.8 79,-1.6 11,-0.2 2,-0.4 -0.953 14.6-166.6-124.3 143.9 10.8 -35.1 -42.7 37 38 A V E -aB 115 46A 0 9,-2.3 9,-2.7 -2,-0.4 2,-0.5 -0.986 7.5-168.7-128.1 134.2 13.6 -33.5 -40.8 38 39 A E E -a 116 0A 37 77,-1.9 79,-2.5 -2,-0.4 3,-0.2 -0.938 18.3-174.0-124.2 103.1 13.4 -30.9 -38.1 39 40 A N S S+ 0 0 36 -2,-0.5 2,-0.1 1,-0.5 79,-0.1 -0.843 78.4 23.8-147.9 106.9 16.9 -29.6 -37.4 40 41 A P S > S- 0 0 29 0, 0.0 3,-2.3 0, 0.0 -1,-0.5 0.472 104.4-121.7 -76.0 155.3 17.0 -27.8 -35.1 41 42 A F T 3 S+ 0 0 23 76,-3.0 163,-0.5 1,-0.3 78,-0.2 -0.431 102.3 44.0 -60.3 133.6 13.9 -29.0 -33.4 42 43 A G T 3 S+ 0 0 37 1,-0.6 -1,-0.3 161,-0.1 76,-0.0 0.071 94.6 98.7 113.1 -23.7 11.6 -26.0 -33.2 43 44 A Q S < S- 0 0 105 -3,-2.3 -1,-0.6 1,-0.1 0, 0.0 -0.556 89.8 -81.9 -90.6 157.1 12.3 -24.9 -36.7 44 45 A P - 0 0 101 0, 0.0 -5,-0.3 0, 0.0 -1,-0.1 -0.337 55.1 -96.8 -63.4 142.2 9.9 -25.7 -39.6 45 46 A P - 0 0 77 0, 0.0 2,-0.5 0, 0.0 -7,-0.2 -0.286 23.7-145.1 -59.7 136.8 10.2 -29.2 -41.2 46 47 A I E -B 37 0A 38 -9,-2.7 -9,-2.3 -2,-0.0 2,-0.4 -0.923 26.2-156.3-102.9 128.5 12.2 -29.8 -44.4 47 48 A H E +B 36 0A 97 -2,-0.5 4,-0.4 -11,-0.2 -11,-0.2 -0.934 39.5 12.0-119.0 135.2 10.4 -32.5 -46.4 48 49 A G S > S- 0 0 10 -13,-3.0 4,-2.5 -2,-0.4 3,-0.3 0.237 85.4 -77.9 88.4 149.1 11.5 -35.0 -49.1 49 50 A R H > S+ 0 0 59 -16,-1.8 4,-2.7 1,-0.2 5,-0.2 0.754 122.5 58.4 -52.2 -35.7 14.9 -36.2 -50.3 50 51 A E H > S+ 0 0 177 -17,-0.3 4,-1.6 2,-0.2 -1,-0.2 0.974 113.2 37.6 -61.6 -55.5 15.7 -33.1 -52.4 51 52 A Q H > S+ 0 0 107 -4,-0.4 4,-1.8 -3,-0.3 3,-0.3 0.939 117.2 52.2 -61.6 -43.5 15.4 -30.7 -49.6 52 53 A I H X S+ 0 0 0 -4,-2.5 4,-1.8 1,-0.3 5,-0.2 0.897 107.1 53.1 -60.1 -39.7 17.0 -33.1 -47.1 53 54 A A H X S+ 0 0 27 -4,-2.7 4,-2.4 -5,-0.2 -1,-0.3 0.871 105.1 55.2 -64.3 -35.1 19.9 -33.5 -49.5 54 55 A A H X S+ 0 0 41 -4,-1.6 4,-2.6 -3,-0.3 5,-0.3 0.925 103.7 55.5 -63.5 -42.6 20.4 -29.8 -49.6 55 56 A F H X S+ 0 0 68 -4,-1.8 4,-2.6 1,-0.2 5,-0.2 0.954 114.5 37.5 -53.7 -56.2 20.7 -29.6 -45.8 56 57 A Y H X S+ 0 0 5 -4,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.814 112.3 59.7 -67.1 -31.7 23.5 -32.1 -45.7 57 58 A R H < S+ 0 0 155 -4,-2.4 4,-0.3 -5,-0.2 -2,-0.2 0.968 116.5 31.9 -59.6 -53.3 25.1 -30.7 -48.9 58 59 A Q H < S+ 0 0 164 -4,-2.6 4,-0.2 2,-0.2 -2,-0.2 0.809 121.3 49.8 -74.9 -37.3 25.5 -27.2 -47.3 59 60 A G H < S+ 0 0 46 -4,-2.6 3,-0.2 -5,-0.3 -3,-0.2 0.947 123.5 29.0 -69.0 -49.3 26.0 -28.4 -43.7 60 61 A L S < S+ 0 0 20 -4,-2.2 5,-0.2 -5,-0.2 -1,-0.2 0.468 93.2 138.1 -90.1 0.5 28.7 -31.0 -44.5 61 62 A G + 0 0 31 -4,-0.3 -1,-0.2 -5,-0.2 -2,-0.1 0.509 69.6 17.5 -8.0 -88.3 29.7 -28.8 -47.4 62 63 A G S S- 0 0 95 -4,-0.2 -1,-0.2 -3,-0.2 -2,-0.1 0.989 107.1-105.7 -63.3 -63.3 33.5 -28.7 -47.6 63 64 A G S S+ 0 0 35 3,-0.0 -2,-0.1 0, 0.0 -3,-0.1 0.476 83.5 115.4 141.4 23.4 34.4 -31.6 -45.4 64 65 A K + 0 0 153 -4,-0.1 2,-0.4 26,-0.1 26,-0.1 -0.260 48.2 103.1-112.2 46.6 35.6 -30.2 -42.2 65 66 A V - 0 0 22 -45,-0.2 2,-0.3 -5,-0.2 24,-0.2 -0.996 48.4-169.7-128.7 124.2 32.8 -31.5 -39.9 66 67 A R E -C 88 0A 87 22,-2.5 22,-2.9 -2,-0.4 2,-0.3 -0.846 2.2-171.1-111.7 152.3 33.4 -34.4 -37.7 67 68 A A E +C 87 0A 4 -2,-0.3 2,-0.3 20,-0.2 20,-0.2 -0.991 5.8 175.5-144.6 141.7 30.7 -36.3 -35.7 68 69 A C E -C 86 0A 58 18,-2.0 18,-2.5 -2,-0.3 2,-0.2 -0.994 34.2-113.0-149.6 141.0 30.9 -39.0 -33.1 69 70 A L E -C 85 0A 61 -2,-0.3 16,-0.3 16,-0.2 4,-0.0 -0.548 23.1-168.0 -66.8 140.4 28.5 -40.9 -30.8 70 71 A T + 0 0 75 14,-2.1 15,-0.2 1,-0.2 -1,-0.1 0.098 69.1 1.3-119.0 21.6 29.2 -39.9 -27.2 71 72 A G S S- 0 0 24 13,-0.5 -1,-0.2 155,-0.0 127,-0.0 -0.916 96.7 -55.9 172.2 167.6 27.1 -42.6 -25.7 72 73 A P - 0 0 52 0, 0.0 2,-0.5 0, 0.0 -2,-0.1 -0.148 51.8-108.4 -63.1 155.9 24.9 -45.7 -26.7 73 74 A V - 0 0 6 10,-0.1 2,-0.5 -64,-0.0 10,-0.2 -0.725 29.3-142.0 -85.0 129.4 22.0 -45.5 -29.0 74 75 A R E -D 82 0A 2 8,-2.9 8,-2.3 -2,-0.5 2,-0.4 -0.850 24.4-171.9 -92.2 128.2 18.8 -45.9 -27.0 75 76 A A E -D 81 0A 0 -2,-0.5 6,-0.2 6,-0.2 174,-0.2 -0.958 10.8-157.3-128.9 140.1 16.3 -48.0 -29.0 76 77 A S - 0 0 2 4,-2.8 3,-0.4 -2,-0.4 -68,-0.2 -0.285 31.7-109.0 -98.4-173.1 12.7 -48.8 -28.5 77 78 A H S S+ 0 0 115 91,-0.5 92,-0.1 169,-0.2 4,-0.1 0.285 106.7 67.8-100.3 5.6 10.6 -51.7 -29.8 78 79 A N S S- 0 0 30 90,-0.2 -1,-0.2 2,-0.2 28,-0.1 -0.058 122.3 -88.4-117.6 38.0 8.5 -49.6 -32.2 79 80 A G S S+ 0 0 0 -76,-0.4 27,-2.6 -3,-0.4 2,-0.3 0.703 90.6 119.8 68.9 23.7 11.2 -48.7 -34.6 80 81 A C E + E 0 105A 3 25,-0.2 -4,-2.8 88,-0.1 2,-0.3 -0.862 33.0 173.9-119.4 156.1 12.5 -45.6 -32.8 81 82 A G E -DE 75 104A 0 23,-2.0 23,-2.5 -2,-0.3 2,-0.3 -0.957 14.9-156.4-151.7 162.6 15.8 -44.6 -31.4 82 83 A A E -DE 74 103A 0 -8,-2.3 -8,-2.9 -2,-0.3 21,-0.2 -0.988 15.5-174.7-143.0 142.0 17.5 -41.6 -29.8 83 84 A M E - E 0 102A 0 19,-2.1 19,-1.8 -2,-0.3 2,-0.4 -0.996 20.9-135.2-144.9 147.7 21.2 -41.0 -29.6 84 85 A P E + E 0 101A 3 0, 0.0 -14,-2.1 0, 0.0 -13,-0.5 -0.859 37.6 153.6 -99.5 137.1 23.7 -38.5 -28.1 85 86 A F E -CE 69 100A 11 15,-2.4 15,-2.9 -2,-0.4 2,-0.4 -0.982 34.6-128.3-156.8 164.9 26.5 -37.2 -30.3 86 87 A R E -CE 68 99A 72 -18,-2.5 -18,-2.0 -2,-0.3 2,-0.4 -0.956 12.4-156.1-122.9 139.7 28.9 -34.3 -30.8 87 88 A V E -CE 67 98A 24 11,-2.8 11,-2.6 -2,-0.4 2,-0.5 -0.947 9.2-161.7-113.6 129.8 29.5 -32.4 -34.1 88 89 A E E +CE 66 97A 84 -22,-2.9 -22,-2.5 -2,-0.4 2,-0.2 -0.972 27.8 133.3-116.7 130.7 32.8 -30.6 -34.5 89 90 A M E - 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G 0 112A 1 -27,-2.6 6,-0.2 -2,-0.4 2,-0.1 -0.698 6.0-135.5-105.7 157.2 12.1 -45.9 -39.0 107 108 A D > - 0 0 12 4,-1.9 3,-2.2 -2,-0.2 -105,-0.5 -0.401 40.9 -82.3-100.9-175.4 9.6 -47.5 -41.4 108 109 A E T 3 S+ 0 0 124 1,-0.3 -29,-0.0 -107,-0.1 -2,-0.0 0.698 128.9 55.2 -60.4 -17.1 8.9 -51.1 -42.5 109 110 A H T 3 S- 0 0 124 2,-0.2 -1,-0.3 -106,-0.0 3,-0.1 0.278 118.1-107.8-100.2 9.3 11.8 -50.7 -45.0 110 111 A G S < S+ 0 0 24 -3,-2.2 2,-0.4 1,-0.3 -2,-0.1 0.723 77.0 133.1 72.1 22.8 14.5 -49.7 -42.5 111 112 A R - 0 0 83 -80,-0.0 -4,-1.9 1,-0.0 2,-0.6 -0.843 66.5-102.5-109.5 148.0 14.5 -46.1 -43.7 112 113 A I E +aG 31 106A 0 -82,-2.4 -80,-2.4 -2,-0.4 -6,-0.2 -0.495 38.1 173.3 -69.0 112.4 14.3 -42.9 -41.7 113 114 A Q E S+ 0 0 94 -8,-2.5 -77,-1.8 -2,-0.6 2,-0.3 0.801 70.0 14.2 -87.3 -33.4 10.8 -41.6 -41.8 114 115 A T E -aG 36 105A 35 -9,-1.6 -9,-2.2 -79,-0.2 2,-0.4 -1.000 60.4-177.5-147.4 138.6 11.3 -38.8 -39.3 115 116 A M E -aG 37 104A 0 -79,-1.6 -77,-1.9 -2,-0.3 2,-0.4 -0.998 2.0-173.8-138.5 134.5 14.3 -37.2 -37.6 116 117 A Q E -aG 38 103A 46 -13,-2.1 -13,-2.4 -2,-0.4 2,-0.6 -1.000 11.3-153.9-129.5 126.7 14.4 -34.4 -34.9 117 118 A A E - 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