==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 20-MAR-08 2VQY . COMPND 2 MOLECULE: AAC(6')-IB; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR M.W.VETTING,C.H.PARK,S.S.HEDGE,D.C.HOOPER,J.S.BLANCHARD . 177 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9698.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 118 66.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 2.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 38 21.5 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 1.1 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 . 6 3.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 15.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 40 22.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.1 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 1 1 1 1 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 0 0 0 1 1 0 2 1 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 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 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 21 A D 0 0 148 0, 0.0 2,-0.3 0, 0.0 60,-0.0 0.000 360.0 360.0 360.0-141.6 19.1 -9.9 30.2 2 22 A S - 0 0 78 1,-0.0 60,-0.6 109,-0.0 2,-0.5 -0.625 360.0-143.0 -85.4 135.5 21.0 -6.6 29.8 3 23 A V E +A 61 0A 9 -2,-0.3 2,-0.3 58,-0.1 58,-0.2 -0.858 26.5 178.2 -94.7 127.0 20.7 -4.4 26.7 4 24 A T E -A 60 0A 78 56,-2.3 56,-2.8 -2,-0.5 2,-0.4 -0.762 19.6-131.0-122.8 168.8 23.9 -2.7 25.7 5 25 A L E +A 59 0A 33 -2,-0.3 2,-0.3 54,-0.2 54,-0.2 -0.961 18.7 179.3-122.7 139.4 25.0 -0.4 22.9 6 26 A R E -A 58 0A 84 52,-2.1 52,-2.8 -2,-0.4 -2,-0.0 -0.949 41.8 -92.3-126.6 153.9 28.0 -0.5 20.5 7 27 A L E -A 57 0A 115 -2,-0.3 50,-0.3 50,-0.2 2,-0.3 -0.372 43.5-120.0 -56.7 140.7 28.9 1.8 17.7 8 28 A M - 0 0 6 48,-2.4 2,-0.2 2,-0.0 -1,-0.1 -0.634 31.8-160.0 -77.6 146.5 27.5 0.7 14.4 9 29 A T > - 0 0 57 -2,-0.3 3,-2.0 37,-0.0 4,-0.3 -0.754 36.9 -98.6-118.0 170.7 30.1 0.0 11.7 10 30 A E G > S+ 0 0 126 1,-0.3 3,-1.3 -2,-0.2 4,-0.3 0.816 120.8 68.3 -58.6 -26.7 30.0 -0.2 7.9 11 31 A H G 3 S+ 0 0 153 1,-0.2 4,-0.3 2,-0.1 -1,-0.3 0.674 95.2 56.4 -65.3 -16.8 29.9 -4.0 8.4 12 32 A D G <> S+ 0 0 16 -3,-2.0 4,-2.6 1,-0.2 -1,-0.2 0.521 79.8 91.1 -92.0 -5.5 26.3 -3.5 9.9 13 33 A L H <> S+ 0 0 10 -3,-1.3 4,-2.6 -4,-0.3 -1,-0.2 0.873 83.7 51.0 -67.9 -37.7 24.8 -1.8 6.9 14 34 A A H > S+ 0 0 62 -4,-0.3 4,-2.1 -3,-0.2 -1,-0.2 0.919 113.2 46.8 -63.8 -42.2 23.5 -4.9 5.1 15 35 A M H > S+ 0 0 43 -4,-0.3 4,-2.4 2,-0.2 -2,-0.2 0.901 112.2 50.5 -62.4 -44.6 21.8 -6.0 8.4 16 36 A L H X S+ 0 0 0 -4,-2.6 4,-3.0 2,-0.2 -2,-0.2 0.907 107.4 53.9 -62.1 -41.8 20.4 -2.5 8.9 17 37 A Y H X S+ 0 0 86 -4,-2.6 4,-0.7 2,-0.2 -2,-0.2 0.945 108.6 49.0 -55.0 -50.8 19.0 -2.6 5.3 18 38 A E H >< S+ 0 0 108 -4,-2.1 3,-0.9 1,-0.2 -2,-0.2 0.930 113.4 47.5 -52.6 -50.3 17.2 -5.8 6.0 19 39 A W H >< S+ 0 0 9 -4,-2.4 3,-2.5 1,-0.2 6,-0.2 0.925 105.1 57.6 -58.0 -48.2 15.8 -4.4 9.3 20 40 A L H 3< S+ 0 0 4 -4,-3.0 14,-0.5 1,-0.3 -1,-0.2 0.582 105.7 53.2 -64.4 -12.4 14.6 -1.1 7.6 21 41 A N T << S+ 0 0 38 -3,-0.9 -1,-0.3 -4,-0.7 2,-0.3 0.256 80.4 111.9-105.4 8.7 12.5 -3.2 5.2 22 42 A R S X> S- 0 0 61 -3,-2.5 4,-2.8 1,-0.1 3,-1.4 -0.646 75.1-124.8 -81.3 141.0 10.7 -5.2 7.9 23 43 A S H 3> S+ 0 0 92 -2,-0.3 4,-1.8 1,-0.3 -1,-0.1 0.871 107.4 55.4 -61.1 -37.6 7.0 -4.3 8.0 24 44 A H H 34 S+ 0 0 27 1,-0.2 4,-0.3 2,-0.2 -1,-0.3 0.686 115.6 41.5 -66.0 -19.6 6.9 -3.3 11.7 25 45 A I H X> S+ 0 0 7 -3,-1.4 4,-2.1 -6,-0.2 3,-1.3 0.856 107.6 57.8 -91.0 -48.6 9.7 -0.9 11.1 26 46 A V H 3< S+ 0 0 26 -4,-2.8 5,-0.5 1,-0.3 -2,-0.2 0.840 97.7 64.9 -50.2 -38.0 8.5 0.5 7.8 27 47 A E T 3< S+ 0 0 132 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.1 0.871 120.6 18.0 -52.2 -40.3 5.2 1.6 9.5 28 48 A W T <4 S+ 0 0 90 -3,-1.3 2,-0.5 -4,-0.3 -2,-0.2 0.555 117.8 63.5-113.7 -11.0 7.1 4.1 11.8 29 49 A W S < S+ 0 0 46 -4,-2.1 5,-0.4 2,-0.2 -1,-0.1 -0.970 101.4 10.5-130.0 124.8 10.5 4.7 10.1 30 50 A G 0 0 53 -2,-0.5 -1,-0.1 3,-0.1 -4,-0.1 -0.277 360.0 360.0 116.5 -41.4 11.3 6.3 6.8 31 51 A G 0 0 86 -5,-0.5 -2,-0.2 127,-0.0 3,-0.1 -0.912 360.0 360.0 117.7 360.0 7.9 7.6 5.9 32 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 33 54 A A 0 0 80 0, 0.0 -3,-0.1 0, 0.0 -12,-0.1 0.000 360.0 360.0 360.0 96.4 11.4 4.8 3.3 34 55 A R - 0 0 133 -14,-0.5 2,-0.1 -5,-0.4 -13,-0.1 0.994 360.0-156.3 43.1 70.7 11.7 1.3 2.2 35 56 A P - 0 0 11 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.459 8.3-123.9 -71.4 147.3 15.3 2.2 1.4 36 57 A T > - 0 0 74 -2,-0.1 4,-2.4 1,-0.1 5,-0.2 -0.313 33.3-100.8 -76.1 171.4 17.3 0.2 -1.1 37 58 A L H > S+ 0 0 64 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.932 127.6 50.8 -60.9 -44.0 20.6 -1.3 -0.1 38 59 A A H > S+ 0 0 45 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.896 107.9 54.3 -60.4 -42.2 22.4 1.6 -1.8 39 60 A D H > S+ 0 0 53 2,-0.2 4,-2.3 1,-0.2 5,-0.3 0.942 112.7 42.1 -51.7 -54.0 20.1 4.1 0.1 40 61 A V H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 5,-0.3 0.918 115.0 50.8 -65.9 -41.6 21.1 2.5 3.4 41 62 A Q H < S+ 0 0 93 -4,-3.1 4,-0.5 -5,-0.2 -1,-0.2 0.892 116.5 40.6 -61.7 -40.0 24.8 2.3 2.4 42 63 A E H < S+ 0 0 124 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.798 124.1 35.7 -77.3 -33.7 24.9 6.0 1.3 43 64 A Q H < S+ 0 0 101 -4,-2.3 -2,-0.2 -5,-0.2 -3,-0.2 0.761 119.9 40.7 -96.9 -30.3 22.8 7.4 4.2 44 65 A Y S < S+ 0 0 32 -4,-2.4 -3,-0.1 -5,-0.3 -2,-0.1 0.403 73.4 127.5-107.1 0.0 23.8 5.4 7.3 45 66 A L >> - 0 0 45 -4,-0.5 4,-2.5 -5,-0.3 3,-0.9 -0.406 68.8-126.0 -50.3 127.2 27.5 5.0 6.7 46 67 A P H 3> S+ 0 0 36 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.884 108.9 52.8 -52.6 -38.8 28.8 6.3 10.1 47 68 A S H 3> S+ 0 0 66 1,-0.2 4,-0.6 2,-0.2 -2,-0.1 0.855 111.6 45.8 -63.9 -33.1 31.0 8.9 8.3 48 69 A V H X4 S+ 0 0 61 -3,-0.9 3,-1.0 2,-0.2 4,-0.5 0.898 110.4 52.3 -74.4 -44.5 28.1 10.3 6.4 49 70 A L H ><>S+ 0 0 20 -4,-2.5 5,-2.2 1,-0.2 3,-1.6 0.859 99.7 66.1 -58.4 -32.6 25.8 10.3 9.5 50 71 A A H ><5S+ 0 0 59 -4,-1.8 3,-2.1 -5,-0.3 -1,-0.2 0.834 88.0 67.7 -60.9 -30.7 28.6 12.3 11.2 51 72 A Q T <<5S+ 0 0 156 -3,-1.0 -1,-0.3 -4,-0.6 -2,-0.2 0.762 105.7 40.3 -64.1 -23.6 28.0 15.2 8.7 52 73 A E T < 5S- 0 0 108 -3,-1.6 -1,-0.3 -4,-0.5 26,-0.2 0.078 123.0-104.9-107.8 22.5 24.6 15.8 10.4 53 74 A S T < 5S+ 0 0 44 -3,-2.1 20,-1.7 1,-0.2 2,-0.5 0.819 74.7 143.8 59.2 36.4 26.0 15.2 13.9 54 75 A V E < - B 0 72A 15 -5,-2.2 18,-0.2 18,-0.2 -1,-0.2 -0.915 35.3-162.9-109.0 132.8 24.4 11.7 14.1 55 76 A T E - B 0 71A 54 16,-3.1 16,-2.2 -2,-0.5 2,-0.3 -0.958 12.8-148.4-111.1 119.1 26.0 8.7 15.8 56 77 A P E - B 0 70A 6 0, 0.0 -48,-2.4 0, 0.0 2,-0.3 -0.712 15.9-174.3 -89.8 143.6 24.6 5.3 15.0 57 78 A Y E -AB 7 69A 16 12,-3.3 12,-2.1 -2,-0.3 2,-0.5 -0.924 21.5-138.1-128.4 153.5 24.5 2.3 17.4 58 79 A I E -AB 6 68A 0 -52,-2.8 -52,-2.1 -2,-0.3 2,-0.4 -0.962 23.4-137.9-108.7 129.9 23.6 -1.3 17.4 59 80 A A E -AB 5 67A 0 8,-2.4 7,-3.3 -2,-0.5 8,-1.2 -0.777 22.3-159.1 -87.3 133.5 21.7 -2.5 20.4 60 81 A M E +AB 4 65A 34 -56,-2.8 -56,-2.3 -2,-0.4 2,-0.4 -0.892 17.0 178.9-121.4 141.6 22.8 -5.9 21.7 61 82 A L E > S-AB 3 64A 18 3,-2.6 3,-1.9 -2,-0.3 -58,-0.1 -0.967 76.9 -15.8-143.4 121.7 21.2 -8.5 23.9 62 83 A N T 3 S- 0 0 115 -60,-0.6 -59,-0.1 -2,-0.4 -1,-0.1 0.898 128.9 -52.4 49.4 46.8 22.8 -11.8 24.9 63 84 A G T 3 S+ 0 0 64 1,-0.2 -1,-0.3 0, 0.0 -3,-0.0 0.523 117.4 110.9 67.0 11.0 25.4 -11.3 22.2 64 85 A E E < S-B 61 0A 127 -3,-1.9 -3,-2.6 2,-0.0 2,-0.4 -0.924 73.4-117.7-114.1 139.3 22.8 -10.8 19.4 65 86 A P E +B 60 0A 36 0, 0.0 -5,-0.3 0, 0.0 3,-0.1 -0.642 38.9 168.0 -71.2 124.2 22.1 -7.5 17.6 66 87 A I E - 0 0 3 -7,-3.3 32,-2.3 -2,-0.4 33,-0.5 0.409 53.0 -9.5-120.1 -2.6 18.5 -6.6 18.5 67 88 A G E -BC 59 97A 0 -8,-1.2 -8,-2.4 30,-0.3 2,-0.4 -0.993 56.5-110.1-178.5 175.8 18.0 -3.1 17.2 68 89 A Y E +BC 58 96A 0 28,-1.7 28,-2.5 -2,-0.3 2,-0.3 -0.958 30.3 173.3-123.4 140.5 19.3 0.2 15.9 69 90 A A E -BC 57 95A 0 -12,-2.1 -12,-3.3 -2,-0.4 2,-0.3 -0.959 8.8-166.4-138.6 164.2 19.6 3.5 17.7 70 91 A Q E -BC 56 94A 26 24,-2.6 24,-2.0 -2,-0.3 2,-0.3 -0.995 5.6-159.0-147.2 146.6 21.1 6.9 17.0 71 92 A S E -BC 55 93A 5 -16,-2.2 -16,-3.1 -2,-0.3 2,-0.3 -0.918 15.6-171.8-117.3 156.8 21.9 10.0 19.0 72 93 A Y E -BC 54 92A 12 20,-2.0 20,-2.3 -2,-0.3 2,-0.8 -0.986 32.3-114.9-146.0 151.8 22.4 13.5 17.5 73 94 A V E > - C 0 91A 42 -20,-1.7 3,-1.1 -2,-0.3 18,-0.2 -0.820 28.9-152.8 -83.0 113.3 23.5 16.9 18.5 74 95 A A G > S+ 0 0 1 16,-1.6 3,-1.6 -2,-0.8 -1,-0.2 0.904 94.3 53.3 -59.6 -43.8 20.2 18.9 18.1 75 96 A L G 3 S+ 0 0 85 15,-0.4 -1,-0.3 12,-0.4 16,-0.1 0.766 109.7 52.5 -59.5 -25.4 22.0 22.2 17.4 76 97 A G G < S+ 0 0 29 -3,-1.1 -1,-0.2 -23,-0.1 -2,-0.2 0.245 84.9 122.2 -92.3 9.1 24.0 20.3 14.6 77 98 A S < - 0 0 26 -3,-1.6 3,-0.1 -4,-0.2 -24,-0.1 -0.206 68.6 -82.8 -78.0 162.7 21.0 18.9 12.8 78 99 A G > - 0 0 13 -26,-0.2 3,-2.1 1,-0.2 -1,-0.1 0.001 66.6 -61.7 -57.3 166.7 20.1 19.4 9.1 79 100 A D T 3 S+ 0 0 158 1,-0.2 -1,-0.2 3,-0.0 3,-0.1 -0.221 126.5 21.7 -50.4 129.9 18.2 22.4 7.7 80 101 A G T 3 S+ 0 0 32 1,-0.2 2,-0.5 -3,-0.1 3,-0.4 0.128 98.2 114.4 99.3 -21.0 14.7 22.7 9.2 81 102 A W S < S- 0 0 56 -3,-2.1 -1,-0.2 1,-0.2 -4,-0.2 -0.758 89.7 -21.0 -94.1 127.0 15.6 20.6 12.3 82 103 A W S > S+ 0 0 34 -2,-0.5 3,-1.6 1,-0.1 -1,-0.2 0.821 74.5 164.7 52.4 42.2 15.6 22.0 15.8 83 104 A E T 3 + 0 0 126 -3,-0.4 -1,-0.1 1,-0.3 -2,-0.1 0.706 69.8 54.0 -68.0 -21.1 16.0 25.6 14.5 84 105 A E T 3 S+ 0 0 170 2,-0.0 -1,-0.3 0, 0.0 -2,-0.1 0.539 83.4 115.8 -83.8 -8.5 15.0 27.2 17.9 85 106 A E < + 0 0 35 -3,-1.6 0, 0.0 1,-0.1 0, 0.0 -0.334 28.6 163.4 -67.3 142.1 17.7 25.2 19.8 86 107 A T + 0 0 119 1,-0.1 -1,-0.1 -2,-0.0 -3,-0.0 0.460 49.7 89.8-126.9 -14.0 20.5 27.2 21.4 87 108 A D > - 0 0 55 1,-0.1 3,-1.7 2,-0.0 -12,-0.4 -0.783 55.1-162.5 -94.9 112.2 22.0 24.6 23.9 88 109 A P T 3 S+ 0 0 84 0, 0.0 -1,-0.1 0, 0.0 -12,-0.1 0.615 87.2 70.3 -69.2 -6.9 24.9 22.6 22.3 89 110 A G T 3 S+ 0 0 3 36,-0.1 37,-1.6 -16,-0.1 38,-0.9 0.505 72.9 106.9 -82.3 -9.4 24.4 20.1 25.2 90 111 A V E < - 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