==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 27-AUG-13 4MFG . COMPND 2 MOLECULE: PUTATIVE ACYLTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM DIFFICILE; . AUTHOR G.MINASOV,Z.WAWRZAK,M.KUDRITSKA,S.GRIMSHAW,K.KWON,A.SAVCHENK . 672 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28763.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 565 84.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 224 33.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 24 3.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.6 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 . 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 . 4 0.6 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 . 92 13.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 52 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 104 15.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.6 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 0 0 4 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 46 11 0 0 0 4 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 4 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 4 0 0 4 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 S 0 0 114 0, 0.0 2,-0.3 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 165.7 -63.6 27.3 13.4 2 -1 A N > - 0 0 78 1,-0.0 4,-2.7 0, 0.0 5,-0.2 -0.887 360.0 -73.1-156.9-180.0 -63.1 30.7 14.9 3 0 A A H > S+ 0 0 62 -2,-0.3 4,-1.5 1,-0.2 5,-0.1 0.828 127.3 48.7 -58.2 -40.9 -60.3 33.3 15.6 4 1 A M H > S+ 0 0 144 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.893 113.0 47.6 -71.4 -35.7 -58.6 31.3 18.3 5 2 A I H > S+ 0 0 71 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.871 109.2 53.5 -71.0 -39.2 -58.6 28.1 16.3 6 3 A R H X S+ 0 0 146 -4,-2.7 4,-1.1 1,-0.2 -1,-0.2 0.872 110.3 48.9 -62.5 -33.5 -57.2 29.9 13.2 7 4 A D H X S+ 0 0 93 -4,-1.5 4,-0.8 -5,-0.2 -2,-0.2 0.864 109.8 50.2 -73.9 -37.0 -54.4 31.1 15.4 8 5 A Y H >X S+ 0 0 121 -4,-1.7 4,-3.2 1,-0.2 3,-0.9 0.929 108.6 54.5 -62.1 -46.8 -53.7 27.7 16.8 9 6 A L H 3< S+ 0 0 40 -4,-2.6 22,-0.3 1,-0.3 -1,-0.2 0.749 102.1 54.9 -62.1 -30.3 -53.6 26.3 13.3 10 7 A E H 3< S+ 0 0 92 -4,-1.1 -1,-0.3 -5,-0.1 -2,-0.2 0.750 121.7 31.4 -75.4 -20.7 -50.9 28.8 12.1 11 8 A D H << S+ 0 0 95 -3,-0.9 18,-0.4 -4,-0.8 -2,-0.2 0.699 117.2 51.1-105.3 -29.3 -48.7 27.6 15.0 12 9 A K S < S- 0 0 108 -4,-3.2 -1,-0.2 -5,-0.1 16,-0.1 -0.861 73.7-138.2-125.2 105.3 -49.5 24.0 15.6 13 10 A P - 0 0 31 0, 0.0 2,-1.0 0, 0.0 19,-0.2 -0.153 20.8-125.2 -48.8 138.3 -49.6 21.4 12.8 14 11 A L E +a 32 0A 73 17,-2.7 19,-2.8 -5,-0.1 2,-0.6 -0.845 40.2 176.3 -88.7 100.3 -52.5 19.0 13.0 15 12 A I E -a 33 0A 61 -2,-1.0 19,-0.2 17,-0.2 17,-0.1 -0.948 31.3-122.4-112.4 119.4 -50.6 15.8 13.0 16 13 A D > - 0 0 70 17,-2.8 3,-1.6 -2,-0.6 18,-0.0 -0.260 23.8-120.6 -57.1 143.8 -52.5 12.6 13.3 17 14 A E T 3 S+ 0 0 185 1,-0.3 -1,-0.1 3,-0.0 17,-0.1 0.762 110.8 60.4 -59.8 -25.7 -51.3 10.6 16.3 18 15 A S T 3 S+ 0 0 26 2,-0.1 -1,-0.3 20,-0.0 2,-0.1 0.686 82.7 107.6 -75.8 -16.2 -50.4 7.6 14.1 19 16 A V < - 0 0 13 -3,-1.6 2,-0.5 14,-0.2 19,-0.2 -0.389 63.7-139.9 -70.7 132.9 -47.9 9.7 12.0 20 17 A F E -k 38 0B 22 17,-1.4 19,-3.5 -2,-0.1 2,-0.5 -0.811 20.4-176.3 -89.8 124.7 -44.1 9.1 12.4 21 18 A V E -k 39 0B 51 -2,-0.5 19,-0.2 17,-0.2 6,-0.0 -0.934 24.1-130.1-124.0 111.2 -42.1 12.3 12.3 22 19 A A > - 0 0 3 17,-3.0 3,-1.1 -2,-0.5 21,-0.0 -0.222 20.1-122.7 -54.4 146.5 -38.4 12.0 12.5 23 20 A K T 3 S+ 0 0 207 1,-0.2 -1,-0.1 3,-0.0 17,-0.1 0.824 111.4 55.9 -61.2 -33.9 -36.8 14.2 15.2 24 21 A S T 3 S+ 0 0 23 2,-0.1 -1,-0.2 187,-0.0 2,-0.1 0.593 91.0 95.3 -77.6 -10.7 -34.6 15.9 12.6 25 22 A A < - 0 0 11 -3,-1.1 2,-0.5 14,-0.2 19,-0.2 -0.414 66.6-143.4 -76.6 158.4 -37.6 16.9 10.5 26 23 A D E - b 0 44A 29 17,-2.2 19,-3.4 -2,-0.1 2,-0.6 -0.989 15.6-178.9-123.8 116.7 -39.4 20.3 10.8 27 24 A V E + b 0 45A 22 -2,-0.5 2,-0.4 17,-0.2 19,-0.2 -0.989 24.4 175.1-115.1 113.8 -43.2 20.4 10.5 28 25 A I E - b 0 46A 33 17,-2.9 19,-2.9 -2,-0.6 2,-0.2 -0.980 31.6 -16.5-134.4 134.9 -43.9 24.1 10.8 29 26 A G E S+ b 0 47A 8 -18,-0.4 2,-1.4 -2,-0.4 19,-0.2 -0.470 112.0 6.2 82.5-147.7 -47.0 26.3 10.6 30 27 A N E S+ 0 0 38 17,-1.8 22,-2.6 -20,-0.2 2,-0.4 -0.605 84.1 142.2 -83.8 90.8 -50.3 25.4 9.0 31 28 A V E - b 0 52A 3 -2,-1.4 -17,-2.7 -22,-0.3 2,-0.5 -0.994 33.2-165.4-135.7 134.5 -49.9 21.8 8.2 32 29 A K E -ab 14 53A 105 20,-2.3 22,-3.0 -2,-0.4 2,-0.4 -0.984 7.8-174.8-121.5 128.8 -52.2 18.9 8.4 33 30 A I E -ab 15 54A 2 -19,-2.8 -17,-2.8 -2,-0.5 22,-0.2 -0.979 15.1-143.9-128.1 122.2 -50.9 15.4 8.2 34 31 A G > - 0 0 16 20,-2.0 3,-1.5 21,-0.8 23,-0.1 -0.099 37.7 -49.1 -82.6 176.8 -53.3 12.4 8.1 35 32 A K T 3 S- 0 0 100 1,-0.2 22,-2.3 21,-0.1 23,-0.3 -0.028 114.6 -3.1 -47.8 134.5 -53.3 8.9 9.4 36 33 A D T 3 S+ 0 0 48 20,-0.2 -1,-0.2 1,-0.2 2,-0.1 0.563 91.9 135.5 59.6 16.1 -50.3 6.6 9.0 37 34 A S < - 0 0 1 -3,-1.5 -17,-1.4 20,-0.2 2,-0.3 -0.373 41.1-146.7 -82.4 171.2 -48.3 9.1 6.9 38 35 A S E -kl 20 59B 2 20,-2.2 22,-2.6 -19,-0.2 2,-0.5 -1.000 13.3-154.7-148.5 141.3 -44.7 9.6 7.7 39 36 A I E -kl 21 60B 0 -19,-3.5 -17,-3.0 -2,-0.3 -14,-0.2 -0.962 25.9-150.1-120.4 118.6 -42.1 12.4 7.7 40 37 A W > - 0 0 0 20,-2.8 3,-2.1 -2,-0.5 23,-0.2 -0.082 34.7 -46.5 -93.0-179.6 -38.6 11.4 7.3 41 38 A Y T 3 S- 0 0 17 1,-0.3 22,-2.0 21,-0.1 -1,-0.2 -0.141 117.0 -10.4 -54.1 129.5 -35.1 12.6 8.4 42 39 A N T 3 S+ 0 0 3 20,-0.2 -1,-0.3 1,-0.2 -17,-0.1 0.560 90.8 148.1 56.9 15.0 -34.4 16.3 7.8 43 40 A A < - 0 0 0 -3,-2.1 -17,-2.2 20,-0.2 2,-0.4 -0.403 36.8-146.6 -68.3 159.7 -37.5 16.8 5.8 44 41 A V E -bc 26 65A 0 20,-2.9 22,-2.4 -19,-0.2 2,-0.6 -0.969 17.3-179.5-134.7 116.4 -39.1 20.3 6.0 45 42 A V E +bc 27 66A 0 -19,-3.4 -17,-2.9 -2,-0.4 2,-0.6 -0.899 13.6 177.7-118.9 98.8 -42.9 20.7 5.8 46 43 A R E +b 28 0A 0 20,-2.9 22,-0.4 -2,-0.6 3,-0.3 -0.872 17.9 173.3-117.2 105.7 -43.6 24.5 6.1 47 44 A G E +b 29 0A 0 -19,-2.9 -17,-1.8 -2,-0.6 5,-0.1 -0.258 44.5 116.0-101.7 44.3 -47.1 25.8 5.9 48 45 A D E S+ 0 0 29 -19,-0.2 -1,-0.2 -2,-0.2 -19,-0.1 0.469 87.3 24.1 -90.7 -4.0 -46.4 29.4 6.8 49 46 A E E S+ 0 0 64 1,-0.8 20,-0.2 -3,-0.3 -2,-0.1 0.326 135.1 15.0-121.2-100.0 -47.4 30.7 3.4 50 47 A G E S- 0 0 4 18,-3.1 -1,-0.8 20,-0.3 18,-0.2 -0.573 93.7-114.2 -72.7 141.9 -49.8 28.5 1.6 51 48 A P E - 0 0 49 0, 0.0 21,-2.4 0, 0.0 2,-0.4 -0.341 30.0-134.2 -71.8 162.7 -51.3 25.9 4.1 52 49 A I E -bd 31 72A 0 -22,-2.6 -20,-2.3 19,-0.2 2,-0.5 -0.966 17.7-170.8-126.8 137.3 -50.4 22.3 3.5 53 50 A T E -bd 32 73A 43 19,-2.3 21,-3.4 -2,-0.4 2,-0.4 -0.991 3.6-175.2-127.7 123.3 -52.5 19.2 3.6 54 51 A I E -bd 33 74A 2 -22,-3.0 -20,-2.0 -2,-0.5 21,-0.2 -0.980 15.8-146.2-117.7 134.9 -51.0 15.7 3.5 55 52 A G - 0 0 14 19,-1.6 -21,-0.8 20,-0.8 3,-0.3 0.415 33.1 -55.6 -79.6-147.4 -53.3 12.7 3.3 56 53 A E S S+ 0 0 87 1,-0.2 21,-2.7 -23,-0.1 22,-0.3 -0.728 110.2 6.3-100.3 146.8 -53.1 9.2 4.7 57 54 A N S S+ 0 0 34 -22,-2.3 2,-0.4 -2,-0.3 -1,-0.2 0.656 91.4 143.3 60.4 18.9 -50.4 6.6 4.2 58 55 A T - 0 0 0 -3,-0.3 -20,-2.2 -23,-0.3 2,-0.5 -0.777 38.2-151.2 -98.3 132.8 -48.2 9.2 2.5 59 56 A N E -lm 38 79B 0 19,-2.3 21,-3.1 -2,-0.4 2,-0.7 -0.869 9.2-164.9-107.2 133.2 -44.5 9.3 2.9 60 57 A I E -lm 39 80B 0 -22,-2.6 -20,-2.8 -2,-0.5 -17,-0.1 -0.929 28.4-145.2-112.1 103.7 -42.3 12.4 2.7 61 58 A Q > - 0 0 10 19,-2.3 3,-1.9 -2,-0.7 23,-0.1 -0.024 35.1 -49.7 -73.6 175.9 -38.8 11.1 2.4 62 59 A D T 3 S- 0 0 0 1,-0.3 21,-2.8 20,-0.1 -20,-0.2 -0.048 119.7 -2.7 -51.0 135.2 -35.5 12.5 3.8 63 60 A C T 3 S+ 0 0 5 -22,-2.0 -1,-0.3 -23,-0.2 -20,-0.2 0.592 90.5 149.2 56.3 16.3 -34.8 16.2 3.1 64 61 A S < - 0 0 0 -3,-1.9 -20,-2.9 -23,-0.2 2,-0.4 -0.392 34.8-146.1 -69.5 158.8 -38.0 16.7 1.1 65 62 A I E -ce 44 85A 0 19,-2.2 21,-2.6 -22,-0.2 2,-0.5 -0.998 15.6-173.7-132.6 129.5 -39.5 20.2 1.2 66 63 A V E +ce 45 86A 0 -22,-2.4 -20,-2.9 -2,-0.4 2,-0.3 -0.998 31.3 127.4-124.6 122.1 -43.1 21.1 1.1 67 64 A H E - e 0 87A 2 19,-1.3 21,-0.9 -2,-0.5 2,-0.3 -0.941 28.7-171.4-162.0 167.1 -43.9 24.8 1.0 68 65 A G - 0 0 0 -22,-0.4 -18,-3.1 -2,-0.3 4,-0.1 -0.920 40.9-141.6-175.2 146.1 -46.0 27.0 -1.3 69 66 A D S S+ 0 0 70 -2,-0.3 2,-0.2 -20,-0.2 -1,-0.2 0.956 107.3 25.8 -66.8 -51.0 -47.2 30.4 -2.5 70 67 A T S S- 0 0 54 1,-0.2 -20,-0.3 -20,-0.1 18,-0.1 -0.505 117.8 -59.1-101.5 174.8 -50.6 28.8 -2.8 71 68 A E - 0 0 101 -2,-0.2 2,-0.5 -21,-0.1 35,-0.3 -0.179 47.0-145.2 -51.6 136.3 -52.0 25.9 -1.0 72 69 A T E -d 52 0A 0 -21,-2.4 -19,-2.3 -4,-0.1 2,-0.5 -0.940 15.7-172.0-108.8 127.2 -50.1 22.6 -1.3 73 70 A I E -df 53 90A 50 16,-2.4 18,-2.8 -2,-0.5 2,-0.5 -0.959 5.7-177.2-120.6 116.9 -52.3 19.4 -1.3 74 71 A I E -df 54 91A 2 -21,-3.4 -19,-1.6 -2,-0.5 18,-0.2 -0.958 18.0-147.7-112.8 127.5 -50.7 16.0 -1.2 75 72 A G > - 0 0 11 16,-2.0 -20,-0.8 -2,-0.5 3,-0.5 0.222 28.1 -64.2 -78.8-161.5 -53.1 13.1 -1.4 76 73 A N T 3 S+ 0 0 57 1,-0.2 18,-2.4 -21,-0.2 19,-0.3 -0.518 109.3 16.1 -85.7 154.3 -53.2 9.6 0.0 77 74 A N T 3 S+ 0 0 27 -21,-2.7 2,-0.3 16,-0.2 -1,-0.2 0.800 87.4 152.7 56.7 31.4 -50.8 6.7 -0.7 78 75 A V < - 0 0 0 -3,-0.5 -19,-2.3 -22,-0.3 2,-0.6 -0.733 35.5-154.8 -94.5 139.2 -48.3 9.2 -2.1 79 76 A T E -mn 59 96B 3 16,-2.6 18,-3.3 -2,-0.3 2,-0.8 -0.972 4.2-164.3-113.0 111.1 -44.5 8.5 -2.0 80 77 A V E -mn 60 97B 0 -21,-3.1 -19,-2.3 -2,-0.6 3,-0.1 -0.877 25.3-134.7 -96.4 107.4 -42.5 11.7 -2.1 81 78 A G > - 0 0 4 16,-2.1 3,-1.2 -2,-0.8 19,-0.3 -0.181 38.2 -63.3 -63.1 159.7 -39.0 10.5 -3.0 82 79 A H T 3 S+ 0 0 2 1,-0.2 18,-3.0 17,-0.2 19,-0.2 0.027 117.4 1.2 -41.4 137.1 -35.8 11.6 -1.2 83 80 A R T 3 S+ 0 0 5 -21,-2.8 -1,-0.2 16,-0.2 2,-0.2 0.769 88.9 151.9 55.1 29.8 -35.1 15.3 -1.6 84 81 A S < - 0 0 0 -3,-1.2 -19,-2.2 16,-0.2 2,-0.5 -0.600 38.3-141.4 -87.4 157.6 -38.1 16.3 -3.7 85 82 A I E -eg 65 102A 1 16,-2.8 18,-2.9 -2,-0.2 2,-0.7 -0.980 15.1-174.2-118.5 117.1 -39.6 19.7 -3.6 86 83 A V E -eg 66 103A 1 -21,-2.6 -19,-1.3 -2,-0.5 2,-0.6 -0.925 13.7-178.6-112.3 106.9 -43.4 19.8 -3.7 87 84 A H E -e 67 0A 4 16,-3.2 20,-0.3 -2,-0.7 -19,-0.2 -0.805 57.6 -39.4-125.5 98.6 -44.4 23.4 -3.9 88 85 A G S S+ 0 0 2 -21,-0.9 18,-3.1 -2,-0.6 2,-0.1 0.677 100.4 126.7 67.7 19.6 -47.9 24.8 -4.0 89 86 A C - 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