==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 24-APR-09 3H78 . COMPND 2 MOLECULE: PQS BIOSYNTHETIC ENZYME; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA PAO1; . AUTHOR A.K.BERA,V.ATANASOVA,J.F.PARSONS . 665 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23850.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 482 72.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 40 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 100 15.0 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 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 42 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 77 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 171 25.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 2.1 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 5 3 0 0 2 4 0 2 0 0 4 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 0 4 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 PARALLEL BRIDGES PER LADDER . 2 2 1 2 0 0 2 4 2 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 . 4 0 0 2 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 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 G 0 0 51 0, 0.0 170,-0.4 0, 0.0 173,-0.3 0.000 360.0 360.0 360.0-164.7 -18.7 23.0 -45.5 2 2 A N - 0 0 25 171,-2.8 171,-0.4 174,-0.4 177,-0.1 -0.562 360.0-104.8 -78.4 139.1 -20.0 19.5 -45.8 3 3 A P - 0 0 3 0, 0.0 175,-2.8 0, 0.0 2,-0.3 -0.245 39.1-141.1 -58.7 152.6 -17.7 16.6 -45.1 4 4 A I E -A 169 0A 44 165,-2.8 165,-2.5 173,-0.2 2,-1.2 -0.842 18.1-119.4-117.4 153.4 -16.5 14.7 -48.2 5 5 A L E +A 168 0A 16 -2,-0.3 163,-0.2 163,-0.2 3,-0.1 -0.809 39.1 179.2 -86.5 93.4 -15.8 11.0 -49.0 6 6 A A E + 0 0 28 161,-1.9 2,-0.3 -2,-1.2 -1,-0.2 0.738 58.5 4.6 -74.6 -28.9 -12.1 11.6 -49.7 7 7 A G E -A 167 0A 2 160,-1.1 160,-2.6 -3,-0.1 2,-0.3 -0.976 59.4-162.6-158.8 144.3 -11.1 8.1 -50.6 8 8 A L E +A 166 0A 16 -2,-0.3 2,-0.3 158,-0.2 158,-0.2 -0.943 11.6 171.8-127.6 152.0 -12.7 4.7 -51.1 9 9 A G E -A 165 0A 1 156,-2.2 156,-2.8 -2,-0.3 2,-0.3 -0.984 6.8-171.9-152.4 157.3 -11.4 1.2 -51.1 10 10 A F E -A 164 0A 66 -2,-0.3 2,-0.3 154,-0.2 154,-0.2 -0.985 4.8-162.4-149.5 159.9 -12.6 -2.4 -51.2 11 11 A S E -A 163 0A 23 152,-2.4 152,-1.9 -2,-0.3 43,-0.1 -0.983 4.6-173.5-147.9 131.9 -11.2 -6.0 -51.0 12 12 A L - 0 0 40 -2,-0.3 150,-0.1 150,-0.2 32,-0.1 -0.902 32.3-104.9-118.6 152.0 -12.6 -9.3 -51.9 13 13 A P - 0 0 7 0, 0.0 32,-0.1 0, 0.0 -1,-0.0 -0.260 31.9-117.7 -64.6 165.8 -11.2 -12.8 -51.3 14 14 A K S S+ 0 0 200 29,-0.1 2,-0.4 30,-0.1 31,-0.1 0.872 87.1 83.8 -72.5 -40.7 -9.6 -14.6 -54.3 15 15 A R E -J 44 0B 100 29,-0.6 29,-2.1 1,-0.0 2,-0.5 -0.546 64.3-152.9 -83.1 121.4 -12.0 -17.6 -54.6 16 16 A Q E -J 43 0B 99 -2,-0.4 2,-0.5 27,-0.2 27,-0.2 -0.808 12.5-154.5 -92.9 124.5 -15.2 -17.2 -56.5 17 17 A V E -J 42 0B 3 25,-3.6 25,-1.7 -2,-0.5 2,-0.1 -0.898 7.5-158.3-108.7 121.8 -17.9 -19.5 -55.3 18 18 A S E > -J 41 0B 28 -2,-0.5 4,-0.8 23,-0.2 3,-0.4 -0.388 32.7-107.5 -91.1 170.5 -20.7 -20.6 -57.6 19 19 A N H >> S+ 0 0 2 21,-1.0 4,-1.3 1,-0.2 3,-0.8 0.885 120.8 58.7 -61.1 -36.9 -24.2 -21.9 -56.9 20 20 A H H 34 S+ 0 0 125 1,-0.3 4,-0.4 2,-0.2 -1,-0.2 0.804 98.7 59.1 -64.3 -29.8 -23.0 -25.3 -58.1 21 21 A D H 34 S+ 0 0 95 -3,-0.4 3,-0.3 1,-0.2 -1,-0.3 0.819 108.6 45.7 -65.2 -30.1 -20.3 -25.3 -55.4 22 22 A L H XX S+ 0 0 2 -3,-0.8 4,-2.0 -4,-0.8 3,-1.5 0.709 89.7 81.1 -87.9 -24.2 -23.0 -25.0 -52.8 23 23 A V T 3< S+ 0 0 63 -4,-1.3 5,-0.3 1,-0.3 -1,-0.2 0.730 89.9 55.6 -61.6 -22.6 -25.5 -27.7 -54.0 24 24 A G T 34 S+ 0 0 79 -4,-0.4 -1,-0.3 -3,-0.3 -2,-0.1 0.714 117.1 33.3 -79.1 -21.7 -23.4 -30.4 -52.4 25 25 A R T <4 S+ 0 0 138 -3,-1.5 2,-0.4 -4,-0.2 -2,-0.2 0.610 118.6 50.5-107.1 -22.0 -23.5 -28.9 -48.9 26 26 A I S < S- 0 0 3 -4,-2.0 2,-2.1 2,-0.1 -1,-0.1 -0.956 84.5-117.1-124.2 138.8 -26.9 -27.2 -48.9 27 27 A N S S+ 0 0 110 121,-0.6 2,-0.3 -2,-0.4 -4,-0.1 -0.530 81.8 94.8 -72.6 81.6 -30.3 -28.8 -49.9 28 28 A T - 0 0 27 -2,-2.1 2,-0.3 -5,-0.3 -2,-0.1 -0.854 62.1-128.7-154.4-179.3 -30.8 -26.4 -52.8 29 29 A S > - 0 0 44 -2,-0.3 4,-2.4 1,-0.1 5,-0.2 -0.967 26.9-115.3-139.9 160.0 -30.4 -26.0 -56.5 30 30 A D H > S+ 0 0 33 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.944 117.4 52.4 -54.7 -48.5 -28.8 -23.5 -58.9 31 31 A E H > S+ 0 0 137 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.889 109.7 48.8 -58.1 -41.0 -32.3 -22.7 -60.3 32 32 A F H > S+ 0 0 77 2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.946 110.8 49.0 -66.1 -48.6 -33.7 -22.1 -56.9 33 33 A I H X>S+ 0 0 0 -4,-2.4 4,-2.1 1,-0.2 5,-0.9 0.932 114.7 45.1 -57.6 -46.4 -30.9 -19.7 -55.8 34 34 A V H X5S+ 0 0 20 -4,-2.5 4,-1.4 3,-0.2 -2,-0.2 0.951 116.3 44.9 -66.3 -47.6 -31.2 -17.7 -59.0 35 35 A E H <5S+ 0 0 118 -4,-2.6 -2,-0.2 -5,-0.2 -1,-0.2 0.915 122.7 35.8 -59.8 -47.7 -35.0 -17.5 -59.0 36 36 A R H <5S+ 0 0 124 -4,-2.9 -1,-0.2 -5,-0.2 226,-0.2 0.647 138.0 9.4 -85.5 -19.4 -35.3 -16.6 -55.3 37 37 A T H <5S- 0 0 5 -4,-2.1 224,-2.8 -5,-0.3 -3,-0.2 0.557 81.8-128.9-136.2 -21.1 -32.2 -14.4 -54.7 38 38 A G << + 0 0 3 -4,-1.4 2,-0.3 -5,-0.9 -4,-0.2 0.428 58.9 144.4 78.0 0.5 -30.6 -13.5 -58.0 39 39 A V + 0 0 0 -6,-0.7 -1,-0.3 1,-0.2 244,-0.2 -0.558 16.7 159.2 -76.9 131.5 -27.2 -14.7 -56.6 40 40 A R + 0 0 146 243,-2.4 -21,-1.0 1,-0.5 2,-0.3 0.639 67.5 8.3-113.1 -42.9 -24.9 -16.4 -59.1 41 41 A T E -J 18 0B 28 242,-2.3 245,-0.5 -23,-0.2 -1,-0.5 -0.942 53.7-177.3-134.1 159.6 -21.5 -16.0 -57.4 42 42 A R E -J 17 0B 0 -25,-1.7 -25,-3.6 -2,-0.3 2,-0.5 -0.901 28.7-120.4-137.7 167.6 -20.0 -14.8 -54.0 43 43 A Y E -J 16 0B 43 242,-0.5 118,-2.1 118,-0.3 2,-0.4 -0.959 29.1-168.3-112.0 130.7 -16.4 -14.6 -53.0 44 44 A H E -J 15 0B 8 -29,-2.1 -29,-0.6 -2,-0.5 -30,-0.1 -0.961 17.2-122.5-122.7 138.1 -15.3 -16.6 -49.9 45 45 A V - 0 0 4 -2,-0.4 6,-0.0 -32,-0.1 96,-0.0 -0.188 32.5-101.4 -66.8 162.3 -12.1 -16.5 -47.9 46 46 A E > - 0 0 68 1,-0.1 3,-2.0 4,-0.1 -1,-0.1 -0.527 39.4-105.9 -75.5 153.3 -9.7 -19.4 -47.4 47 47 A P T 3 S+ 0 0 68 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.780 120.0 57.9 -52.6 -30.6 -10.1 -21.1 -43.9 48 48 A E T 3 S+ 0 0 151 2,-0.0 2,-0.3 492,-0.0 -3,-0.0 0.608 93.4 87.8 -75.2 -12.6 -6.8 -19.5 -42.8 49 49 A Q < - 0 0 62 -3,-2.0 2,-0.2 491,-0.1 -4,-0.1 -0.701 56.5-166.4 -98.1 138.9 -8.1 -16.0 -43.4 50 50 A A > - 0 0 10 -2,-0.3 3,-1.3 488,-0.0 4,-0.4 -0.573 44.6 -91.0-108.8 177.8 -10.1 -13.7 -41.0 51 51 A V T >> S+ 0 0 0 31,-0.4 4,-2.4 1,-0.3 3,-1.8 0.827 121.3 68.6 -63.5 -28.0 -12.0 -10.5 -41.8 52 52 A S H 3> S+ 0 0 16 1,-0.3 4,-2.5 2,-0.2 -1,-0.3 0.834 88.1 66.7 -57.0 -30.8 -8.8 -8.4 -41.0 53 53 A A H <4 S+ 0 0 40 -3,-1.3 -1,-0.3 1,-0.2 -2,-0.2 0.746 111.7 33.5 -61.4 -24.2 -7.3 -9.9 -44.2 54 54 A L H <> S+ 0 0 2 -3,-1.8 4,-1.8 -4,-0.4 -2,-0.2 0.796 115.7 55.1 -98.3 -42.3 -10.0 -8.0 -46.2 55 55 A M H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 5,-0.2 0.886 102.5 57.1 -58.6 -43.8 -10.3 -4.9 -44.0 56 56 A V H X S+ 0 0 12 -4,-2.5 4,-2.6 1,-0.2 5,-0.2 0.962 110.8 39.0 -61.6 -56.1 -6.6 -4.0 -44.1 57 57 A P H > S+ 0 0 54 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.900 115.7 54.3 -59.0 -39.9 -6.1 -3.8 -47.9 58 58 A A H X S+ 0 0 0 -4,-1.8 4,-1.9 1,-0.2 107,-0.2 0.939 112.1 43.4 -58.4 -46.7 -9.5 -2.1 -48.2 59 59 A A H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 5,-0.2 0.902 112.0 52.8 -66.4 -42.8 -8.6 0.6 -45.7 60 60 A R H X S+ 0 0 134 -4,-2.6 4,-2.6 -5,-0.2 -1,-0.2 0.904 108.6 51.2 -59.9 -40.3 -5.1 1.1 -47.2 61 61 A Q H X S+ 0 0 95 -4,-2.5 4,-2.4 -5,-0.2 -1,-0.2 0.907 111.4 47.0 -62.9 -43.4 -6.7 1.6 -50.6 62 62 A A H X S+ 0 0 0 -4,-1.9 4,-1.4 2,-0.2 -2,-0.2 0.907 111.6 50.2 -65.3 -44.0 -9.1 4.3 -49.2 63 63 A I H <>S+ 0 0 3 -4,-2.7 5,-2.1 1,-0.2 3,-0.5 0.945 114.0 45.7 -58.9 -49.0 -6.3 6.1 -47.3 64 64 A E H ><5S+ 0 0 140 -4,-2.6 3,-1.7 1,-0.2 -2,-0.2 0.890 109.3 55.1 -61.3 -41.0 -4.1 6.1 -50.5 65 65 A A H 3<5S+ 0 0 62 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.771 103.1 56.7 -65.7 -25.1 -7.1 7.3 -52.6 66 66 A A T 3<5S- 0 0 23 -4,-1.4 -1,-0.3 -3,-0.5 -2,-0.2 0.465 117.6-113.2 -83.0 -4.0 -7.6 10.2 -50.2 67 67 A G T < 5S+ 0 0 71 -3,-1.7 2,-0.2 1,-0.3 -3,-0.2 0.725 79.4 122.0 76.4 23.6 -4.0 11.4 -50.9 68 68 A L < - 0 0 18 -5,-2.1 -1,-0.3 -6,-0.2 -2,-0.1 -0.589 58.9-132.2-112.2 170.2 -3.2 10.5 -47.2 69 69 A L > - 0 0 91 -2,-0.2 3,-2.4 -3,-0.1 4,-0.4 -0.814 39.5-101.9-112.2 160.9 -0.9 8.3 -45.2 70 70 A P G > S+ 0 0 35 0, 0.0 3,-1.7 0, 0.0 31,-0.4 0.870 120.6 63.2 -51.1 -36.5 -2.1 6.1 -42.3 71 71 A E G 3 S+ 0 0 88 1,-0.3 30,-0.1 29,-0.2 29,-0.1 0.640 90.2 67.8 -63.9 -15.4 -0.8 8.7 -39.8 72 72 A D G < S+ 0 0 64 -3,-2.4 61,-0.3 60,-0.0 2,-0.3 0.668 76.3 103.0 -76.6 -18.9 -3.3 11.3 -41.2 73 73 A I < - 0 0 0 -3,-1.7 28,-0.4 -4,-0.4 61,-0.2 -0.503 47.3-176.0 -71.8 129.0 -6.3 9.3 -39.8 74 74 A D + 0 0 44 59,-3.0 2,-0.3 1,-0.3 60,-0.2 0.627 68.6 12.8 -96.5 -20.8 -7.7 10.8 -36.5 75 75 A L E -b 134 0A 4 58,-0.8 60,-2.7 28,-0.1 2,-0.4 -0.968 61.5-151.8-159.7 140.7 -10.3 8.2 -35.7 76 76 A L E -bc 135 105A 0 28,-1.6 30,-2.2 -2,-0.3 2,-0.4 -0.988 9.7-174.3-123.1 127.8 -11.2 4.6 -36.9 77 77 A L E -bc 136 106A 1 58,-2.8 60,-2.6 -2,-0.4 2,-0.4 -0.987 6.0-170.3-119.6 128.9 -14.7 3.2 -36.9 78 78 A V E -bc 137 107A 0 28,-2.0 30,-2.6 -2,-0.4 2,-0.5 -0.985 5.9-165.0-123.7 125.3 -15.2 -0.5 -37.8 79 79 A N E +bc 138 108A 2 58,-2.7 60,-1.7 -2,-0.4 2,-0.3 -0.948 31.2 130.2-108.4 123.7 -18.5 -2.2 -38.4 80 80 A T - 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