==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 04-SEP-98 1BUQ . COMPND 2 MOLECULE: PROTEIN (3-KETOSTEROID ISOMERASE-19- . SOURCE 2 ORGANISM_SCIENTIFIC: COMAMONAS TESTOSTERONI; . AUTHOR M.A.MASSIAH,C.ABEYGUNAWARDANA,A.G.GITTIS,A.S.MILDVAN . 250 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13812.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 164 65.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 4.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 45 18.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 10 4.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 20 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 58 23.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 3.2 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 0 0 2 0 0 0 0 2 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 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 . 8 4 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 2 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 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 1 A M 0 0 221 0, 0.0 2,-0.3 0, 0.0 73,-0.0 0.000 360.0 360.0 360.0 94.0 -4.4 18.9 1.3 2 2 A N - 0 0 98 73,-0.0 242,-0.2 3,-0.0 73,-0.0 -0.993 360.0-102.5-152.3 157.5 -0.6 18.8 1.5 3 3 A T >> - 0 0 97 -2,-0.3 3,-0.9 1,-0.2 4,-0.6 -0.743 23.2-167.6 -88.1 110.0 2.4 19.0 -0.8 4 4 A P H 3> + 0 0 27 0, 0.0 4,-4.0 0, 0.0 5,-0.4 0.519 69.8 95.6 -72.4 -3.6 3.8 15.5 -1.3 5 5 A E H 3> S+ 0 0 146 2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.935 88.2 42.5 -54.2 -45.4 6.9 17.1 -2.9 6 6 A H H <> S+ 0 0 106 -3,-0.9 4,-1.1 2,-0.2 -1,-0.2 0.983 119.6 41.5 -66.7 -55.4 8.6 16.9 0.5 7 7 A M H >X S+ 0 0 4 -4,-0.6 4,-1.3 1,-0.2 3,-1.0 0.956 113.4 53.7 -58.0 -48.7 7.4 13.4 1.4 8 8 A T H 3X S+ 0 0 33 -4,-4.0 4,-2.4 1,-0.3 -1,-0.2 0.904 96.9 67.6 -54.4 -38.1 8.0 12.2 -2.2 9 9 A A H 3X>S+ 0 0 34 -4,-1.8 4,-2.1 -5,-0.4 5,-0.5 0.927 96.4 54.8 -49.3 -43.1 11.6 13.5 -1.8 10 10 A V H X5S+ 0 0 124 -4,-2.4 4,-4.4 2,-0.2 3,-1.3 0.991 119.4 35.6 -63.2 -75.1 13.5 9.7 -4.4 13 13 A R H 3X5S+ 0 0 131 -4,-2.1 4,-2.9 1,-0.3 5,-0.3 0.907 113.6 62.6 -43.7 -46.0 16.5 9.8 -2.1 14 14 A Y H 3XS+ 0 0 6 -4,-2.9 5,-2.9 -5,-0.3 -1,-0.3 0.870 113.8 49.8 -72.0 -32.9 20.4 5.4 -2.3 18 18 A L H ><5S+ 0 0 18 -4,-0.7 3,-3.4 -5,-0.3 -2,-0.2 0.990 109.0 48.7 -67.3 -59.5 19.0 2.1 -3.6 19 19 A N H 3<5S+ 0 0 92 -4,-3.4 -1,-0.2 1,-0.3 -2,-0.2 0.888 118.3 42.5 -48.0 -39.9 20.0 2.7 -7.2 20 20 A A T 3<5S- 0 0 72 -4,-1.7 -1,-0.3 -5,-0.5 -2,-0.2 0.388 106.2-132.7 -89.4 6.1 23.4 3.6 -5.8 21 21 A G T < 5 + 0 0 30 -3,-3.4 2,-1.1 -6,-0.3 -3,-0.2 0.845 55.7 150.0 47.7 30.9 23.3 0.6 -3.4 22 22 A D >>< - 0 0 81 -5,-2.9 4,-1.5 -6,-0.2 3,-0.6 -0.699 30.9-173.1 -96.9 88.4 24.4 3.2 -0.8 23 23 A L H 3> S+ 0 0 16 -2,-1.1 4,-3.1 1,-0.2 5,-0.4 0.764 81.9 69.7 -51.8 -20.3 22.9 1.9 2.5 24 24 A D H 3> S+ 0 0 106 2,-0.2 4,-3.9 1,-0.2 5,-0.2 0.986 98.2 43.9 -64.1 -56.3 24.2 5.2 3.9 25 25 A G H <> S+ 0 0 10 -3,-0.6 4,-2.9 2,-0.2 -1,-0.2 0.856 115.6 53.2 -58.3 -29.3 21.8 7.4 2.0 26 26 A I H X S+ 0 0 0 -4,-1.5 4,-1.7 2,-0.2 -2,-0.2 0.995 114.8 36.1 -69.1 -62.3 19.1 4.9 3.0 27 27 A V H < S+ 0 0 21 -4,-3.1 -2,-0.2 2,-0.2 -3,-0.2 0.918 116.9 57.4 -57.3 -37.9 19.9 4.9 6.7 28 28 A A H < S+ 0 0 62 -4,-3.9 81,-0.3 -5,-0.4 -2,-0.2 0.984 107.8 44.2 -55.8 -55.9 20.5 8.7 6.3 29 29 A L H < S+ 0 0 14 -4,-2.9 80,-1.4 -5,-0.2 2,-0.4 0.788 107.8 79.1 -59.1 -22.7 17.0 9.1 4.9 30 30 A F E < S-a 109 0A 7 -4,-1.7 80,-0.2 -5,-0.2 81,-0.0 -0.697 94.7-111.0 -88.5 136.5 16.0 6.9 7.8 31 31 A A E > - 0 0 12 78,-1.4 3,-0.8 -2,-0.4 -1,-0.1 0.136 45.8 -86.0 -51.1-178.1 15.8 8.5 11.2 32 32 A D E 3 S+ 0 0 143 1,-0.3 16,-0.1 16,-0.0 -1,-0.1 0.794 128.2 9.4 -66.3 -23.5 18.4 7.5 13.8 33 33 A D E 3 S+ 0 0 99 14,-0.2 14,-1.1 15,-0.1 -1,-0.3 -0.170 89.0 167.6-148.4 45.5 16.1 4.6 14.7 34 34 A A E < - 0 0 4 -3,-0.8 13,-1.4 12,-0.2 2,-0.4 0.142 35.0-112.6 -51.6-178.5 13.4 4.5 12.0 35 35 A T E -a 111 0A 44 75,-3.0 77,-1.9 11,-0.2 11,-0.2 -0.975 27.7-166.2-126.0 135.9 11.2 1.5 11.8 36 36 A V - 0 0 7 -2,-0.4 9,-0.7 9,-0.4 2,-0.3 -0.704 6.8-159.6-113.8 169.0 11.0 -1.1 8.9 37 37 A E B -F 44 0B 40 7,-0.3 77,-0.1 -2,-0.2 -2,-0.0 -0.841 27.4-164.2-150.4 106.1 8.5 -3.8 8.1 38 38 A D - 0 0 38 5,-1.4 2,-0.2 -2,-0.3 -2,-0.1 -0.946 42.8 -15.5-174.4 153.7 9.5 -6.7 5.8 39 39 A P S S- 0 0 57 0, 0.0 75,-0.2 0, 0.0 2,-0.1 -0.488 100.0 -76.8 -73.9 -66.7 9.1 -8.9 4.2 40 40 A V S S+ 0 0 35 -2,-0.2 163,-0.1 1,-0.1 161,-0.1 -0.552 102.4 64.8-159.1 87.6 5.4 -9.5 5.1 41 41 A G S S- 0 0 49 -2,-0.1 -1,-0.1 160,-0.1 160,-0.0 0.287 119.0 -56.8 164.3 38.7 4.6 -11.2 8.4 42 42 A S S S+ 0 0 112 1,-0.1 -5,-0.1 -3,-0.1 -2,-0.0 0.978 88.1 136.6 72.9 56.0 5.7 -9.1 11.4 43 43 A E + 0 0 108 2,-0.0 -5,-1.4 -4,-0.0 -1,-0.1 -0.377 23.1 151.4-132.6 58.4 9.4 -8.7 10.5 44 44 A P B -F 37 0B 61 0, 0.0 -7,-0.3 0, 0.0 2,-0.3 -0.186 32.8-148.7 -79.7 175.1 10.1 -5.0 11.1 45 45 A R - 0 0 116 -9,-0.7 -9,-0.4 2,-0.1 2,-0.1 -0.776 13.4-171.5-151.0 100.2 13.5 -3.6 12.1 46 46 A S + 0 0 71 -2,-0.3 4,-0.4 -11,-0.2 -11,-0.2 -0.454 52.0 35.1 -89.4 166.7 13.7 -0.4 14.3 47 47 A G S > S- 0 0 17 -13,-1.4 4,-0.6 -14,-1.1 -14,-0.2 -0.384 95.1 -83.3 86.4-169.8 16.9 1.5 15.1 48 48 A T H >>S+ 0 0 46 -15,-0.2 4,-3.0 2,-0.2 5,-0.7 0.817 123.5 55.4-103.5 -46.6 19.7 2.0 12.6 49 49 A A H >5S+ 0 0 82 1,-0.2 4,-0.7 3,-0.2 -2,-0.1 0.802 118.0 40.8 -58.3 -23.7 21.8 -1.2 13.0 50 50 A A H >5S+ 0 0 13 -4,-0.4 4,-2.0 3,-0.2 5,-0.3 0.914 116.0 45.2 -89.9 -52.5 18.5 -3.0 12.2 51 51 A I H X5S+ 0 0 0 -4,-0.6 4,-3.1 2,-0.2 5,-0.3 0.950 123.9 37.4 -57.2 -46.8 17.1 -0.8 9.4 52 52 A R H X>S+ 0 0 131 -4,-3.0 4,-4.1 2,-0.2 5,-0.5 0.985 112.5 55.0 -70.0 -56.3 20.5 -0.7 7.7 53 53 A E H XX5S+ 0 0 24 -4,-4.1 4,-1.2 -5,-0.3 3,-0.6 0.962 106.1 49.1 -75.1 -50.8 21.8 -3.6 3.5 57 57 A N H ><< S+ 0 0 64 -4,-2.9 3,-1.3 1,-0.3 -1,-0.3 0.897 102.4 54.6 -64.8 -36.6 18.4 -6.4 0.8 59 59 A L H << S+ 0 0 50 -4,-1.2 -1,-0.3 -3,-0.6 -2,-0.2 0.737 86.0 83.0 -69.4 -19.3 21.2 -4.7 -1.2 60 60 A K T << S+ 0 0 150 -4,-1.2 -1,-0.3 -3,-0.6 -2,-0.2 0.818 79.2 77.8 -55.5 -25.6 23.1 -8.0 -1.1 61 61 A L S < S- 0 0 81 -3,-1.3 2,-1.0 -4,-0.4 -1,-0.0 -0.769 88.1-132.0 -89.9 121.3 20.9 -9.0 -4.1 62 62 A P + 0 0 103 0, 0.0 25,-0.8 0, 0.0 2,-0.2 -0.583 51.4 136.9 -74.0 103.2 22.1 -7.4 -7.3 63 63 A L - 0 0 59 -2,-1.0 2,-0.5 23,-0.2 23,-0.2 -0.791 52.8-107.7-136.2-178.5 19.0 -6.0 -8.9 64 64 A A - 0 0 38 -2,-0.2 21,-1.3 2,-0.0 2,-0.6 -0.954 25.6-166.3-117.9 127.3 17.9 -2.8 -10.8 65 65 A V B +G 84 0C 11 -2,-0.5 2,-0.3 19,-0.2 19,-0.1 -0.926 24.4 145.4-116.4 115.9 15.6 -0.3 -9.0 66 66 A E - 0 0 132 17,-0.8 17,-0.1 -2,-0.6 -2,-0.0 -0.726 39.7-136.5-150.2 95.7 13.9 2.4 -11.2 67 67 A L + 0 0 46 -2,-0.3 15,-0.2 1,-0.1 3,-0.0 0.088 25.7 172.3 -42.8 166.5 10.4 3.6 -10.3 68 68 A T + 0 0 109 13,-0.3 -1,-0.1 2,-0.0 14,-0.1 0.413 56.9 53.5-149.7 -39.9 8.1 4.0 -13.3 69 69 A Q S S- 0 0 91 1,-0.1 2,-0.5 12,-0.1 11,-0.0 0.272 103.8 -65.7 -81.8-146.0 4.5 4.7 -12.1 70 70 A E - 0 0 92 -3,-0.0 -1,-0.1 176,-0.0 11,-0.1 -0.925 45.1-127.1-113.1 129.6 3.7 7.5 -9.6 71 71 A V - 0 0 17 -2,-0.5 2,-0.4 9,-0.1 9,-0.2 -0.342 23.5-135.6 -67.9 152.3 4.9 7.5 -6.0 72 72 A R B +B 79 0A 26 7,-2.3 7,-3.1 -65,-0.1 2,-0.3 -0.922 29.2 165.4-114.6 135.3 2.2 7.9 -3.3 73 73 A A + 0 0 11 -2,-0.4 2,-0.3 5,-0.3 5,-0.3 -0.871 4.9 162.5-149.9 112.9 2.6 10.2 -0.3 74 74 A V > - 0 0 19 -2,-0.3 3,-1.3 3,-0.3 93,-0.1 -0.932 56.6 -20.9-130.1 155.7 -0.2 11.4 2.0 75 75 A A T 3 S- 0 0 33 -2,-0.3 -68,-0.1 1,-0.3 30,-0.1 -0.059 121.5 -36.6 43.6-147.4 -0.3 12.9 5.5 76 76 A N T 3 S+ 0 0 84 27,-0.1 27,-3.2 28,-0.1 -1,-0.3 0.534 134.7 62.6 -82.6 -3.2 2.9 12.1 7.4 77 77 A E E < - C 0 102A 39 -3,-1.3 25,-0.3 25,-0.3 2,-0.3 -0.255 64.5-175.6-104.8-163.6 3.0 8.7 5.7 78 78 A A E - C 0 101A 0 23,-2.3 23,-2.8 -5,-0.3 2,-0.3 -0.958 13.3-145.9 178.4 166.3 3.3 7.6 2.0 79 79 A A E +BC 72 100A 5 -7,-3.1 -7,-2.3 21,-0.3 2,-0.3 -0.991 20.3 164.0-150.3 140.1 3.3 4.6 -0.3 80 80 A F E - C 0 99A 0 19,-3.1 19,-3.5 -2,-0.3 2,-0.2 -0.956 12.8-161.7-150.6 169.2 5.2 3.8 -3.5 81 81 A A E + C 0 98A 2 17,-0.3 2,-0.3 -2,-0.3 -13,-0.3 -0.801 14.0 156.1-141.8-175.4 6.1 0.9 -5.8 82 82 A F - 0 0 28 15,-1.6 2,-0.3 -2,-0.2 -15,-0.1 -0.954 36.9 -86.1 177.0-159.2 8.5 -0.0 -8.6 83 83 A T - 0 0 53 -2,-0.3 -17,-0.8 13,-0.2 2,-0.5 -0.978 21.0-146.7-137.9 151.8 10.2 -3.0 -10.3 84 84 A V E -GH 65 95C 13 11,-3.3 11,-2.0 -2,-0.3 2,-0.7 -0.965 8.0-169.8-122.1 124.3 13.3 -5.0 -9.6 85 85 A S E + H 0 94C 61 -21,-1.3 9,-0.2 -2,-0.5 2,-0.2 -0.795 27.1 147.0-114.7 92.8 15.4 -6.5 -12.5 86 86 A F E - H 0 93C 29 7,-1.7 7,-1.1 -2,-0.7 2,-0.2 -0.614 42.1-110.7-115.5 177.9 18.0 -8.9 -11.1 87 87 A E E - H 0 92C 136 -25,-0.8 5,-0.2 5,-0.2 2,-0.1 -0.657 22.8-148.8-107.4 166.9 19.6 -12.1 -12.4 88 88 A F - 0 0 100 3,-2.9 -1,-0.1 -2,-0.2 4,-0.0 -0.365 50.0 -67.0-116.8-161.3 19.2 -15.7 -11.3 89 89 A Q S S- 0 0 180 -2,-0.1 3,-0.1 1,-0.1 -2,-0.0 0.623 124.0 -24.5 -67.9 -7.4 21.4 -18.8 -11.3 90 90 A G S S+ 0 0 61 1,-0.4 -1,-0.1 0, 0.0 2,-0.1 0.238 129.8 58.9-170.1 -40.4 21.1 -18.7 -15.1 91 91 A R S S- 0 0 173 -4,-0.1 -3,-2.9 1,-0.0 2,-0.5 -0.333 82.2-106.0 -95.7-176.9 17.9 -16.9 -16.2 92 92 A K E -H 87 0C 106 32,-0.4 2,-0.4 -5,-0.2 32,-0.3 -0.941 32.1-171.7-115.6 127.2 16.8 -13.3 -15.5 93 93 A T E -H 86 0C 5 -7,-1.1 -7,-1.7 -2,-0.5 2,-0.2 -0.924 1.9-165.4-118.3 142.6 14.0 -12.6 -12.9 94 94 A V E -HI 85 122C 22 28,-1.4 28,-0.9 -2,-0.4 2,-0.3 -0.658 7.1-146.1-116.1 175.2 12.3 -9.3 -12.2 95 95 A V E -HI 84 121C 20 -11,-2.0 -11,-3.3 26,-0.2 26,-0.3 -1.000 11.5-167.8-145.4 144.1 10.1 -8.2 -9.3 96 96 A A + 0 0 29 24,-3.9 -13,-0.2 -2,-0.3 2,-0.1 -0.544 33.2 145.3-133.1 71.6 7.1 -5.8 -9.0 97 97 A P - 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