==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 12-MAR-97 1ISK . COMPND 2 MOLECULE: 3-OXO-DELTA5-STEROID ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: COMAMONAS TESTOSTERONI; . AUTHOR Z.R.WU,S.EBRAHIMIAN,M.E.ZAWROTNY,L.D.THORNBURG,G.C.PEREZ- . 250 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13216.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 193 77.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 3.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 81 32.4 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 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.6 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 . 0 0.0 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 . 21 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 64 25.6 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+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 0 2 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 0 2 0 2 4 0 2 0 1 1 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 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 1 A M 0 0 198 0, 0.0 75,-1.0 0, 0.0 105,-0.0 0.000 360.0 360.0 360.0 50.8 13.2 -1.6 -0.2 2 2 A N - 0 0 28 104,-0.2 74,-0.2 73,-0.2 75,-0.1 0.661 360.0-117.9 62.4 130.2 13.5 0.8 -3.1 3 3 A T > - 0 0 57 1,-0.1 4,-2.3 72,-0.1 5,-0.2 -0.674 4.3-133.7-100.0 155.1 13.4 4.6 -2.4 4 4 A P H > S+ 0 0 46 0, 0.0 4,-2.5 0, 0.0 5,-0.4 0.767 106.8 56.8 -75.0 -27.4 10.9 7.1 -3.6 5 5 A E H > S+ 0 0 150 3,-0.2 4,-1.8 2,-0.2 5,-0.1 0.920 113.5 37.7 -68.5 -46.1 13.6 9.5 -4.6 6 6 A H H > S+ 0 0 117 2,-0.2 4,-2.1 3,-0.2 -1,-0.1 0.936 123.2 42.9 -70.3 -49.0 15.3 7.0 -6.9 7 7 A M H X S+ 0 0 1 -4,-2.3 4,-2.3 2,-0.2 3,-0.3 0.977 118.9 42.0 -60.4 -60.3 12.0 5.5 -8.1 8 8 A T H X S+ 0 0 23 -4,-2.5 4,-2.6 1,-0.3 -1,-0.2 0.886 113.0 55.5 -54.2 -42.7 10.3 8.9 -8.6 9 9 A A H X S+ 0 0 51 -4,-1.8 4,-3.2 -5,-0.4 -1,-0.3 0.888 107.0 50.6 -57.6 -41.1 13.5 10.3 -10.0 10 10 A V H X S+ 0 0 21 -4,-2.1 4,-2.6 -3,-0.3 -1,-0.2 0.926 108.8 50.6 -62.5 -46.7 13.4 7.5 -12.6 11 11 A V H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.887 113.2 47.7 -57.8 -41.0 9.8 8.2 -13.5 12 12 A Q H X S+ 0 0 137 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.977 112.0 46.0 -63.8 -58.8 10.8 11.9 -13.9 13 13 A R H X S+ 0 0 191 -4,-3.2 4,-2.6 1,-0.2 -1,-0.2 0.831 113.9 53.0 -53.0 -34.7 13.9 11.2 -16.0 14 14 A Y H X S+ 0 0 13 -4,-2.6 4,-2.8 -5,-0.2 -1,-0.2 0.924 106.3 50.4 -67.3 -47.0 11.7 8.8 -18.0 15 15 A V H X S+ 0 0 20 -4,-2.4 4,-2.6 2,-0.2 5,-0.2 0.936 113.2 46.6 -56.1 -50.1 9.0 11.4 -18.6 16 16 A A H X S+ 0 0 60 -4,-2.5 4,-1.8 1,-0.2 5,-0.2 0.959 112.0 49.3 -56.3 -55.7 11.6 13.8 -19.9 17 17 A A H X>S+ 0 0 17 -4,-2.6 5,-2.5 1,-0.2 4,-1.2 0.869 109.7 54.8 -51.2 -40.1 13.2 11.2 -22.1 18 18 A L H ><5S+ 0 0 25 -4,-2.8 3,-1.4 1,-0.3 -1,-0.2 0.961 108.4 45.1 -58.2 -55.2 9.8 10.4 -23.3 19 19 A N H 3<5S+ 0 0 102 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.734 112.1 55.6 -60.8 -21.9 9.1 14.0 -24.3 20 20 A A H 3<5S- 0 0 80 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.703 110.5-127.9 -81.9 -22.2 12.6 13.9 -25.8 21 21 A G T <<5 + 0 0 35 -3,-1.4 2,-1.4 -4,-1.2 -3,-0.2 0.671 49.9 160.6 81.3 19.3 11.6 10.9 -27.9 22 22 A D >< + 0 0 83 -5,-2.5 4,-2.0 1,-0.2 -1,-0.2 -0.624 5.3 163.9 -77.8 94.2 14.6 8.9 -26.6 23 23 A L H > S+ 0 0 21 -2,-1.4 4,-2.6 2,-0.2 -1,-0.2 0.939 75.2 47.7 -75.6 -50.8 13.5 5.4 -27.3 24 24 A D H > S+ 0 0 116 -3,-0.2 4,-2.1 2,-0.2 5,-0.2 0.953 119.3 40.2 -53.7 -55.7 16.9 3.8 -26.9 25 25 A G H > S+ 0 0 27 2,-0.2 4,-1.7 1,-0.2 3,-0.3 0.964 112.7 53.2 -58.0 -57.3 17.5 5.6 -23.7 26 26 A I H X S+ 0 0 0 -4,-2.0 4,-0.7 1,-0.3 -1,-0.2 0.851 110.4 50.9 -46.2 -39.1 14.0 5.2 -22.4 27 27 A V H >< S+ 0 0 17 -4,-2.6 3,-1.0 1,-0.2 -1,-0.3 0.913 108.1 49.6 -65.9 -44.2 14.6 1.5 -23.1 28 28 A A H 3< S+ 0 0 82 -4,-2.1 -1,-0.2 -3,-0.3 -2,-0.2 0.673 95.0 78.1 -67.7 -16.9 17.8 1.6 -21.2 29 29 A L H 3< S+ 0 0 48 -4,-1.7 80,-0.3 -5,-0.2 -1,-0.3 0.900 106.7 21.1 -57.8 -43.0 15.8 3.2 -18.4 30 30 A F S << S- 0 0 12 -3,-1.0 80,-0.2 -4,-0.7 78,-0.1 -0.527 108.5 -56.7-116.5-176.1 14.4 -0.2 -17.5 31 31 A A - 0 0 7 78,-2.9 -1,-0.3 -2,-0.2 78,-0.1 0.165 42.5-125.4 -50.2 178.8 15.4 -3.8 -17.9 32 32 A D S S+ 0 0 83 1,-0.1 16,-2.8 -3,-0.1 17,-0.3 0.576 110.1 40.7-105.0 -17.9 15.9 -5.2 -21.4 33 33 A D S S+ 0 0 117 14,-0.3 -1,-0.1 15,-0.1 77,-0.1 -0.020 89.8 129.9-117.9 25.4 13.5 -8.0 -21.0 34 34 A A - 0 0 0 75,-0.2 13,-2.7 12,-0.1 2,-0.5 -0.213 54.4-125.2 -74.7 170.1 10.9 -6.0 -19.2 35 35 A T E -Ab 46 111A 38 75,-1.8 77,-3.1 11,-0.2 2,-0.3 -0.984 19.5-163.5-125.5 125.9 7.2 -5.9 -20.1 36 36 A V E -Ab 45 112A 7 9,-1.6 9,-2.5 -2,-0.5 2,-0.4 -0.813 2.7-164.6-107.8 148.0 5.3 -2.7 -20.9 37 37 A E E - b 0 113A 24 75,-1.8 77,-2.5 -2,-0.3 6,-0.1 -0.883 11.4-165.9-136.8 102.6 1.5 -2.3 -21.0 38 38 A D S S- 0 0 63 -2,-0.4 2,-0.2 5,-0.3 -2,-0.1 -0.966 73.1 -8.4-143.0 121.8 0.0 0.7 -22.7 39 39 A P S S- 0 0 33 0, 0.0 75,-0.9 0, 0.0 2,-0.3 -0.204 110.6 -79.3 -75.0 -84.3 -2.6 1.4 -22.3 40 40 A V S S+ 0 0 14 -2,-0.2 161,-0.1 73,-0.1 -2,-0.1 -0.995 99.4 1.7-142.9 145.1 -4.1 -1.6 -20.5 41 41 A G S S+ 0 0 71 -2,-0.3 -1,-0.1 1,-0.2 -4,-0.0 0.750 92.8 121.7 50.5 25.6 -5.2 -5.0 -21.7 42 42 A S S S- 0 0 65 1,-0.1 -4,-0.2 0, 0.0 -1,-0.2 -0.367 94.7 -71.8-112.6 49.9 -4.1 -3.9 -25.1 43 43 A E - 0 0 139 -6,-0.1 -5,-0.3 1,-0.1 2,-0.2 0.944 58.0-128.1 59.3 95.9 -1.6 -6.6 -25.7 44 44 A P - 0 0 74 0, 0.0 2,-0.2 0, 0.0 -7,-0.2 -0.469 19.7-139.1 -75.0 143.9 1.4 -6.0 -23.4 45 45 A R E -A 36 0A 76 -9,-2.5 -9,-1.6 -2,-0.2 2,-0.3 -0.646 14.2-164.6-101.7 160.1 4.9 -6.0 -25.0 46 46 A S E > +A 35 0A 73 -11,-0.3 4,-0.6 -2,-0.2 -11,-0.2 -0.991 47.7 36.2-147.9 136.3 8.1 -7.5 -23.7 47 47 A G H >> S- 0 0 15 -13,-2.7 4,-2.8 -2,-0.3 3,-0.8 0.331 89.9 -86.5 96.2 134.4 11.8 -6.9 -24.6 48 48 A T H 3> S+ 0 0 52 -16,-2.8 4,-1.8 1,-0.3 5,-0.1 0.759 132.0 58.6 -39.4 -29.4 13.6 -3.8 -25.6 49 49 A A H 3> S+ 0 0 71 -17,-0.3 4,-2.1 2,-0.2 -1,-0.3 0.968 115.3 30.5 -66.8 -55.3 12.3 -4.8 -29.0 50 50 A A H < S+ 0 0 43 -4,-2.4 3,-2.4 2,-0.2 -2,-0.2 0.955 107.2 46.0 -81.1 -59.4 3.1 5.7 -29.1 59 59 A L H 3< S+ 0 0 46 -4,-2.5 -2,-0.2 1,-0.3 4,-0.2 0.706 88.5 93.4 -56.5 -19.0 5.4 8.6 -29.6 60 60 A K T 3< S+ 0 0 147 -4,-2.0 -1,-0.3 -5,-0.1 -2,-0.2 0.764 78.4 70.4 -45.2 -26.6 4.2 8.3 -33.2 61 61 A L S < S- 0 0 58 -3,-2.4 2,-1.3 -4,-0.1 -3,-0.0 -0.826 94.7-120.8 -99.6 133.5 1.7 10.9 -32.0 62 62 A P + 0 0 113 0, 0.0 25,-0.5 0, 0.0 2,-0.3 -0.586 58.9 140.4 -75.1 94.2 2.9 14.4 -31.2 63 63 A L E -C 86 0A 47 -2,-1.3 2,-0.4 -4,-0.2 23,-0.2 -0.842 43.9-140.2-131.4 167.4 1.9 14.8 -27.5 64 64 A A E -C 85 0A 40 21,-1.9 21,-2.2 -2,-0.3 2,-0.2 -0.950 14.4-155.0-136.1 113.0 3.5 16.3 -24.4 65 65 A V E +C 84 0A 16 -2,-0.4 2,-0.3 19,-0.2 19,-0.2 -0.579 18.0 172.9 -86.3 149.1 3.2 14.5 -21.1 66 66 A E E -C 83 0A 120 17,-2.1 17,-3.2 -2,-0.2 2,-0.2 -0.976 34.1-107.8-157.6 143.1 3.4 16.4 -17.8 67 67 A L E +C 82 0A 67 -2,-0.3 15,-0.2 15,-0.2 4,-0.1 -0.496 36.6 162.7 -73.3 139.2 3.0 15.7 -14.1 68 68 A T E S+ 0 0 81 13,-0.7 -1,-0.1 -2,-0.2 14,-0.1 0.148 75.2 13.8-141.2 14.1 -0.2 17.1 -12.6 69 69 A Q E S- 0 0 90 12,-0.5 2,-0.3 14,-0.0 13,-0.1 0.139 96.5 -95.7-148.2 -88.0 -0.4 15.1 -9.4 70 70 A E E -C 81 0A 59 11,-0.6 11,-2.2 2,-0.0 2,-0.3 -0.968 32.0 -80.0 173.5-175.0 2.5 13.0 -8.1 71 71 A V E -C 80 0A 7 -2,-0.3 2,-0.7 9,-0.3 9,-0.3 -0.872 22.1-144.5-115.4 148.2 4.1 9.6 -8.0 72 72 A R E +C 79 0A 28 7,-0.6 7,-3.0 -2,-0.3 2,-0.4 -0.728 27.6 174.9-113.0 79.7 3.2 6.7 -5.7 73 73 A A E +C 78 0A 15 -2,-0.7 5,-0.3 5,-0.3 2,-0.2 -0.719 17.0 131.7 -88.6 133.0 6.5 5.0 -4.9 74 74 A V E > +C 77 0A 20 3,-2.5 3,-1.7 -2,-0.4 2,-0.5 -0.555 59.1 5.8-148.6-147.4 6.3 2.1 -2.5 75 75 A A T 3 S- 0 0 12 1,-0.3 -73,-0.2 -2,-0.2 3,-0.1 -0.277 132.3 -44.6 -50.5 100.6 7.5 -1.5 -2.1 76 76 A N T 3 S+ 0 0 47 -75,-1.0 27,-1.8 -2,-0.5 -1,-0.3 0.793 123.1 119.5 37.5 34.2 9.7 -1.7 -5.2 77 77 A E E < -CD 74 102A 16 -3,-1.7 -3,-2.5 25,-0.2 25,-0.2 -0.914 45.0-176.6-127.8 154.2 6.7 0.0 -6.7 78 78 A A E +CD 73 101A 0 23,-2.0 23,-2.6 -2,-0.3 2,-0.8 -0.655 9.8 168.4-153.1 88.2 6.2 3.3 -8.5 79 79 A A E +CD 72 100A 6 -7,-3.0 -7,-0.6 21,-0.3 2,-0.3 -0.875 16.0 165.7-108.2 100.5 2.6 4.2 -9.5 80 80 A F E -CD 71 99A 1 19,-2.2 19,-1.8 -2,-0.8 2,-0.5 -0.723 29.4-132.8-112.4 163.0 2.4 7.8 -10.6 81 81 A A E +CD 70 98A 12 -11,-2.2 -13,-0.7 17,-0.3 -11,-0.6 -0.970 29.0 168.2-120.1 129.4 -0.2 9.8 -12.4 82 82 A F E -C 67 0A 14 15,-2.4 2,-0.3 -2,-0.5 -15,-0.2 -0.908 28.0-119.2-136.1 162.7 0.6 12.1 -15.3 83 83 A T E -C 66 0A 16 -17,-3.2 -17,-2.1 -2,-0.3 2,-0.4 -0.692 15.5-150.2-102.6 156.1 -1.3 14.0 -18.0 84 84 A V E -CE 65 95A 14 11,-2.7 11,-2.3 -2,-0.3 2,-0.6 -0.974 5.3-154.0-130.9 116.9 -0.9 13.6 -21.8 85 85 A S E +CE 64 94A 45 -21,-2.2 -21,-1.9 -2,-0.4 2,-0.3 -0.810 30.5 149.7 -93.7 120.6 -1.5 16.6 -24.1 86 86 A F E -CE 63 93A 27 7,-2.6 7,-2.0 -2,-0.6 2,-0.4 -0.981 22.8-169.7-153.2 138.5 -2.5 15.6 -27.6 87 87 A E E + E 0 92A 102 -25,-0.5 2,-0.3 -2,-0.3 5,-0.3 -0.998 12.8 165.1-133.9 132.3 -4.6 17.1 -30.3 88 88 A Y E > + E 0 91A 115 3,-2.9 3,-1.1 -2,-0.4 -2,-0.0 -0.995 60.8 14.1-146.5 147.8 -5.9 15.5 -33.5 89 89 A Q T 3 S- 0 0 180 -2,-0.3 -1,-0.1 1,-0.3 3,-0.1 0.928 130.5 -58.0 54.4 50.2 -8.5 16.3 -36.2 90 90 A G T 3 S+ 0 0 63 1,-0.2 2,-0.5 -3,-0.1 -1,-0.3 0.762 118.2 118.7 51.9 26.7 -8.8 19.8 -34.9 91 91 A R E < -E 88 0A 145 -3,-1.1 -3,-2.9 34,-0.1 2,-0.2 -0.959 52.3-155.3-128.9 113.3 -9.8 18.2 -31.6 92 92 A K E +EF 87 124A 86 32,-2.3 32,-2.4 -2,-0.5 2,-0.3 -0.573 17.6 174.1 -85.8 149.0 -7.7 18.8 -28.5 93 93 A T E -EF 86 123A 3 -7,-2.0 -7,-2.6 30,-0.3 2,-0.4 -0.983 19.3-159.1-156.2 145.2 -7.6 16.3 -25.7 94 94 A V E -EF 85 122A 41 28,-1.7 28,-1.7 -2,-0.3 -9,-0.2 -0.975 12.7-166.6-132.5 117.8 -5.8 15.8 -22.4 95 95 A V E -EF 84 121A 14 -11,-2.3 -11,-2.7 -2,-0.4 26,-0.2 -0.544 12.6-157.6 -98.0 165.8 -5.5 12.4 -20.8 96 96 A A + 0 0 9 24,-1.8 -13,-0.2 -13,-0.3 21,-0.1 -0.468 25.1 170.0-143.4 64.7 -4.4 11.6 -17.2 97 97 A P - 0 0 14 0, 0.0 -15,-2.4 0, 0.0 2,-0.5 -0.283 30.7-125.1 -75.1 163.1 -3.2 8.0 -17.2 98 98 A I E -DG 81 115A 23 17,-2.1 17,-1.2 -17,-0.2 2,-0.6 -0.956 15.3-147.8-115.9 119.1 -1.4 6.4 -14.3 99 99 A D E -DG 80 114A 12 -19,-1.8 -19,-2.2 -2,-0.5 2,-0.6 -0.754 11.2-166.0 -88.3 123.0 1.9 4.7 -14.9 100 100 A H E +DG 79 113A 20 13,-2.5 13,-3.1 -2,-0.6 2,-0.4 -0.916 10.2 178.2-114.2 105.8 2.5 1.7 -12.6 101 101 A F E -DG 78 112A 6 -23,-2.6 -23,-2.0 -2,-0.6 2,-0.6 -0.913 13.0-159.2-111.4 133.3 6.1 0.5 -12.7 102 102 A R E -DG 77 111A 136 9,-2.4 8,-1.4 -2,-0.4 9,-1.0 -0.949 9.2-153.5-115.2 117.3 7.4 -2.3 -10.5 103 103 A F E - G 0 109A 8 -27,-1.8 6,-0.3 -2,-0.6 2,-0.3 -0.618 15.3-178.2 -89.1 147.2 11.1 -2.5 -9.8 104 104 A N E >> + G 0 108A 66 4,-2.8 2,-3.3 -2,-0.3 4,-2.4 -0.806 56.2 30.6-135.3 175.1 12.9 -5.8 -9.1 105 105 A G T 34 S- 0 0 83 1,-0.3 4,-0.1 -2,-0.3 -2,-0.0 -0.272 133.9 -47.9 71.8 -56.2 16.3 -7.0 -8.2 106 106 A A T 34 S- 0 0 79 -2,-3.3 -1,-0.3 2,-0.1 -104,-0.2 0.142 126.2 -13.3-174.9 -39.2 17.1 -3.7 -6.5 107 107 A G T <4 S+ 0 0 30 -3,-1.0 2,-0.6 -105,-0.1 -2,-0.2 0.073 93.7 120.9-172.4 37.4 16.0 -1.0 -8.8 108 108 A K E < - 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