==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JUN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 10-MAY-11 3RXZ . COMPND 2 MOLECULE: POLYSACCHARIDE DEACETYLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM SMEGMATIS; . AUTHOR K.MICHALSKA,C.TESAR,J.BEARDEN,A.JOACHIMIAK,MIDWEST CENTER FO . 1146 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 36968.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 786 68.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 132 11.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 24 2.1 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 . 5 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 4 0.3 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 . 60 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 121 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 384 33.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 25 2.2 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 8 0 8 4 0 6 2 2 6 0 0 4 0 0 4 4 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 12 8 4 8 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 PARALLEL BRIDGES PER LADDER . 4 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 0 2 2 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 8 A L 0 0 97 0, 0.0 279,-0.1 0, 0.0 277,-0.0 0.000 360.0 360.0 360.0 91.1 -2.4 13.6 80.0 2 9 A T - 0 0 102 277,-0.1 2,-0.1 1,-0.1 912,-0.1 -0.536 360.0-113.2 -76.6 136.8 0.2 10.8 81.1 3 10 A P - 0 0 65 0, 0.0 2,-0.2 0, 0.0 160,-0.1 -0.470 39.9 -96.7 -71.4 154.4 -0.7 8.0 83.6 4 11 A A - 0 0 15 158,-0.3 160,-0.2 -2,-0.1 161,-0.1 -0.501 40.5-133.2 -71.4 130.0 1.1 8.1 87.0 5 12 A A - 0 0 69 -2,-0.2 -1,-0.1 1,-0.1 -3,-0.0 -0.478 31.5 -85.6 -80.7 156.9 4.0 5.7 87.1 6 13 A P - 0 0 92 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.351 45.6-136.6 -61.5 136.3 4.8 3.3 90.0 7 14 A V - 0 0 10 217,-0.4 2,-0.2 -3,-0.1 263,-0.1 -0.793 19.5-109.3 -93.3 145.9 6.7 5.0 92.8 8 15 A S - 0 0 83 -2,-0.3 6,-0.1 262,-0.1 265,-0.1 -0.548 31.0-145.9 -72.0 137.4 9.7 3.3 94.5 9 16 A W - 0 0 20 4,-0.4 2,-0.1 -2,-0.2 7,-0.0 -0.659 33.9 -79.0-102.1 157.6 9.0 2.2 98.1 10 17 A P S > S- 0 0 26 0, 0.0 3,-2.4 0, 0.0 -1,-0.1 -0.344 79.4 -44.8 -69.5 139.6 11.7 2.2 100.9 11 18 A D T 3 S- 0 0 172 1,-0.3 -2,-0.1 -2,-0.1 0, 0.0 -0.244 127.1 -6.9 51.9-113.7 14.3 -0.5 101.2 12 19 A G T 3 S+ 0 0 67 244,-0.0 -1,-0.3 2,-0.0 2,-0.2 0.348 104.3 110.2 -93.5 4.5 12.6 -3.9 100.8 13 20 A K < - 0 0 65 -3,-2.4 -4,-0.4 1,-0.1 245,-0.2 -0.552 40.4-176.4 -81.9 146.8 9.0 -2.8 100.7 14 21 A T + 0 0 79 243,-2.9 2,-0.3 1,-0.3 244,-0.2 0.339 67.7 30.9-122.3 9.3 7.0 -3.1 97.4 15 22 A C E -a 258 0A 0 242,-0.9 244,-3.2 209,-0.1 2,-0.4 -0.968 67.3-136.0-168.1 139.7 3.7 -1.5 98.5 16 23 A A E -ab 259 226A 0 209,-2.1 211,-3.0 -2,-0.3 2,-0.4 -0.908 13.3-167.3-110.9 141.7 2.4 1.2 100.9 17 24 A V E -ab 260 227A 0 242,-3.0 244,-2.6 -2,-0.4 2,-0.4 -0.991 3.0-174.2-125.3 130.6 -0.7 0.9 103.2 18 25 A A E - b 0 228A 1 209,-2.2 211,-2.9 -2,-0.4 2,-0.6 -0.999 13.8-153.7-126.1 121.7 -2.2 3.9 105.0 19 26 A F E -cb 68 229A 1 48,-0.6 50,-1.6 -2,-0.4 2,-0.3 -0.888 28.3-180.0 -91.4 114.6 -5.1 3.5 107.5 20 27 A T E -cb 69 230A 2 209,-2.0 211,-1.8 -2,-0.6 2,-0.4 -0.877 15.6-162.4-121.9 157.3 -7.0 6.8 107.4 21 28 A F E -cb 70 231A 1 48,-2.4 50,-3.1 -2,-0.3 2,-0.7 -0.993 11.8-151.7-145.2 127.5 -10.1 8.2 109.3 22 29 A D E -c 71 0A 6 209,-2.2 2,-1.8 -2,-0.4 3,-0.3 -0.924 9.6-156.3-101.5 107.9 -12.3 11.1 108.6 23 30 A V + 0 0 2 48,-2.5 53,-0.1 -2,-0.7 209,-0.1 -0.521 37.7 149.9 -85.2 63.0 -13.7 12.3 111.9 24 31 A D > + 0 0 3 -2,-1.8 3,-1.2 1,-0.2 -1,-0.2 0.871 13.4 155.8 -67.3 -41.9 -16.7 13.8 110.1 25 32 A A T 3 S- 0 0 2 -3,-0.3 4,-0.3 1,-0.3 -1,-0.2 -0.216 74.0 -15.7 50.5-130.2 -19.1 13.3 113.0 26 33 A E T >> S+ 0 0 0 1,-0.2 4,-1.7 2,-0.1 3,-1.0 0.777 116.9 88.4 -70.5 -38.1 -22.0 15.9 112.8 27 34 A S H <> S+ 0 0 0 -3,-1.2 4,-2.0 1,-0.2 5,-0.3 0.738 81.5 52.1 -42.9 -48.1 -20.3 18.3 110.3 28 35 A P H 3> S+ 0 0 2 0, 0.0 4,-1.3 0, 0.0 -1,-0.2 0.899 115.9 43.8 -60.6 -34.6 -21.5 16.7 106.8 29 36 A L H <> S+ 0 0 0 -3,-1.0 4,-2.5 -4,-0.3 7,-0.3 0.935 112.1 51.8 -71.4 -46.5 -25.1 16.8 108.0 30 37 A L H < S+ 0 0 2 -4,-1.7 -1,-0.2 1,-0.2 -3,-0.1 0.801 111.9 45.6 -64.2 -37.1 -25.0 20.3 109.5 31 38 A T H < S+ 0 0 46 -4,-2.0 -1,-0.2 69,-0.2 -2,-0.2 0.855 112.9 51.3 -72.2 -36.5 -23.5 21.9 106.4 32 39 A T H < S- 0 0 82 -4,-1.3 -2,-0.2 1,-0.3 -3,-0.1 0.916 137.2 -4.5 -66.5 -43.2 -26.1 20.0 104.2 33 40 A D >< - 0 0 75 -4,-2.5 3,-2.4 -5,-0.1 -1,-0.3 -0.798 57.5-155.1-154.3 109.5 -29.0 21.3 106.4 34 41 A P G > S+ 0 0 80 0, 0.0 3,-1.8 0, 0.0 4,-0.1 0.761 93.7 72.8 -53.4 -24.6 -28.5 23.4 109.6 35 42 A A G > S+ 0 0 49 1,-0.3 3,-1.9 2,-0.2 4,-0.3 0.716 76.0 79.0 -68.1 -16.0 -31.9 22.0 110.8 36 43 A F G X S+ 0 0 11 -3,-2.4 3,-2.2 1,-0.3 -1,-0.3 0.823 76.7 74.3 -60.0 -24.7 -30.2 18.6 111.4 37 44 A A G < S+ 0 0 2 -3,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.745 90.8 56.7 -56.4 -27.9 -28.9 20.2 114.7 38 45 A D G < S+ 0 0 66 -3,-1.9 2,-1.5 -4,-0.1 393,-0.3 0.477 83.0 95.4 -81.7 -8.0 -32.5 19.8 116.1 39 46 A R <> + 0 0 37 -3,-2.2 4,-3.4 -4,-0.3 5,-0.2 -0.640 51.1 178.0 -89.7 88.0 -32.3 16.1 115.4 40 47 A X H > S+ 0 0 2 389,-1.5 4,-2.1 -2,-1.5 -1,-0.2 0.849 79.6 50.6 -58.3 -40.0 -31.2 14.8 118.8 41 48 A G H > S+ 0 0 3 388,-0.6 4,-1.8 2,-0.2 408,-0.3 0.965 116.4 39.7 -64.7 -49.9 -31.3 11.1 117.6 42 49 A T H > S+ 0 0 4 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.918 114.1 54.3 -64.2 -42.1 -29.3 11.8 114.5 43 50 A X H X S+ 0 0 0 -4,-3.4 4,-1.9 -7,-0.2 -1,-0.2 0.893 108.2 50.3 -61.5 -33.4 -26.9 14.1 116.4 44 51 A S H X S+ 0 0 0 -4,-2.1 4,-1.1 -5,-0.2 -1,-0.2 0.861 108.1 52.9 -69.8 -40.0 -26.3 11.3 119.0 45 52 A H H < S+ 0 0 8 -4,-1.8 4,-0.3 2,-0.2 -1,-0.2 0.877 112.7 43.8 -62.0 -40.8 -25.5 8.8 116.1 46 53 A Q H >< S+ 0 0 0 -4,-2.1 3,-1.1 1,-0.2 -2,-0.2 0.846 108.1 59.1 -75.3 -31.5 -22.9 11.2 114.7 47 54 A A H 3X S+ 0 0 0 -4,-1.9 4,-2.4 1,-0.3 5,-0.3 0.778 88.6 74.4 -66.7 -27.0 -21.4 12.0 118.2 48 55 A Y H 3X>S+ 0 0 0 -4,-1.1 5,-2.8 2,-0.2 4,-2.7 0.778 87.2 65.1 -53.1 -36.1 -20.6 8.2 118.6 49 56 A G H <4>S+ 0 0 1 -3,-1.1 5,-2.4 -4,-0.3 4,-0.3 0.995 112.8 27.2 -52.9 -65.0 -17.7 8.8 116.2 50 57 A P H 45S+ 0 0 1 0, 0.0 -2,-0.2 0, 0.0 -1,-0.2 0.851 127.4 46.6 -69.8 -34.4 -15.7 11.2 118.5 51 58 A L H <5S+ 0 0 8 -4,-2.4 -3,-0.2 3,-0.1 -2,-0.2 0.849 135.1 1.0 -74.1 -45.6 -17.1 9.8 121.7 52 59 A V T X5S+ 0 0 15 -4,-2.7 4,-1.7 -5,-0.3 -3,-0.2 0.732 126.7 54.0-114.6 -47.2 -16.8 6.0 121.2 53 60 A G H > S+ 0 0 67 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.891 116.3 49.7 -63.7 -33.1 -11.0 5.8 121.5 56 63 A R H X S+ 0 0 54 -4,-1.7 4,-1.9 2,-0.2 -2,-0.2 0.929 115.5 41.2 -67.0 -45.2 -11.8 2.3 120.2 57 64 A L H X S+ 0 0 2 -4,-2.8 4,-2.6 2,-0.2 5,-0.2 0.913 113.1 53.5 -72.9 -39.9 -9.8 2.8 116.9 58 65 A L H X S+ 0 0 18 -4,-3.3 4,-2.1 -5,-0.3 -1,-0.2 0.881 109.1 51.8 -57.3 -41.1 -7.0 4.6 118.8 59 66 A G H X S+ 0 0 39 -4,-1.9 4,-2.3 -5,-0.3 -2,-0.2 0.912 110.5 46.7 -61.6 -44.9 -6.8 1.5 121.1 60 67 A I H X S+ 0 0 12 -4,-1.9 4,-1.3 2,-0.2 -2,-0.2 0.906 111.5 50.4 -64.8 -44.7 -6.6 -0.9 118.1 61 68 A L H <>S+ 0 0 1 -4,-2.6 5,-2.3 1,-0.2 4,-0.5 0.896 111.8 50.8 -60.1 -36.7 -3.9 1.2 116.3 62 69 A D H ><5S+ 0 0 110 -4,-2.1 3,-1.0 -5,-0.2 -2,-0.2 0.911 103.1 57.8 -66.3 -44.9 -2.0 1.2 119.7 63 70 A E H 3<5S+ 0 0 96 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.822 118.7 31.1 -57.7 -33.5 -2.2 -2.6 120.0 64 71 A F T 3<5S- 0 0 52 -4,-1.3 -1,-0.2 -3,-0.3 -2,-0.2 0.333 105.9-121.7-108.9 10.4 -0.5 -3.1 116.6 65 72 A N T < 5 + 0 0 142 -3,-1.0 -3,-0.2 -4,-0.5 -4,-0.1 0.856 57.2 159.7 46.2 48.5 1.8 0.0 116.8 66 73 A V < - 0 0 5 -5,-2.3 2,-0.3 -6,-0.2 -1,-0.2 -0.817 40.2-130.0 -97.0 128.6 0.1 1.2 113.5 67 74 A P - 0 0 48 0, 0.0 -48,-0.6 0, 0.0 2,-0.3 -0.607 27.4-166.9 -76.9 137.4 0.3 4.9 112.5 68 75 A G E -c 19 0A 1 -2,-0.3 25,-0.9 -50,-0.1 2,-0.5 -0.846 13.3-141.8-121.0 154.7 -3.1 6.3 111.6 69 76 A T E -cd 20 93A 0 -50,-1.6 -48,-2.4 -2,-0.3 2,-0.6 -0.991 13.5-157.8-118.3 128.0 -4.0 9.6 109.9 70 77 A F E -cd 21 94A 0 23,-2.9 25,-2.9 -2,-0.5 2,-0.7 -0.924 6.0-155.7-113.3 119.2 -7.0 11.4 111.0 71 78 A F E -cd 22 95A 0 -50,-3.1 -48,-2.5 -2,-0.6 25,-0.2 -0.808 23.3-172.7 -90.1 114.6 -8.7 13.9 108.7 72 79 A V E - d 0 96A 0 23,-2.6 25,-0.7 -2,-0.7 -48,-0.1 -0.897 20.9-138.3-119.9 112.9 -10.6 16.3 111.1 73 80 A P >> - 0 0 0 0, 0.0 4,-1.8 0, 0.0 3,-0.6 -0.314 27.9-120.4 -58.7 141.9 -13.0 19.0 110.1 74 81 A G H 3> S+ 0 0 0 24,-2.4 4,-2.1 1,-0.2 25,-0.2 0.801 112.7 59.3 -55.5 -28.5 -12.4 22.1 112.2 75 82 A Y H 3> S+ 0 0 17 24,-2.6 4,-2.4 2,-0.2 -1,-0.2 0.880 102.4 50.6 -68.1 -43.0 -16.0 21.9 113.4 76 83 A T H <> S+ 0 0 0 -3,-0.6 4,-4.1 23,-0.4 -2,-0.2 0.925 109.6 52.4 -60.4 -42.6 -15.5 18.4 114.9 77 84 A A H < S+ 0 0 0 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.920 112.8 43.4 -60.0 -46.0 -12.3 19.7 116.7 78 85 A H H < S+ 0 0 65 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.850 121.2 40.3 -69.1 -38.0 -14.3 22.7 118.3 79 86 A R H < S+ 0 0 30 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.872 130.3 28.0 -77.2 -41.8 -17.3 20.5 119.2 80 87 A H S X S+ 0 0 12 -4,-4.1 4,-1.9 -5,-0.2 -1,-0.2 -0.581 71.4 155.4-116.0 64.3 -15.2 17.4 120.3 81 88 A P H > S+ 0 0 17 0, 0.0 4,-3.1 0, 0.0 5,-0.2 0.896 72.6 50.9 -63.4 -36.1 -11.8 18.9 121.6 82 89 A E H > S+ 0 0 91 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.974 110.8 47.1 -69.5 -51.1 -10.9 16.1 124.0 83 90 A P H > S+ 0 0 23 0, 0.0 4,-1.0 0, 0.0 -1,-0.2 0.877 116.7 46.4 -53.7 -38.0 -11.4 13.2 121.4 84 91 A I H >X S+ 0 0 0 -4,-1.9 4,-1.3 1,-0.2 3,-0.8 0.951 113.3 47.1 -71.5 -46.5 -9.4 15.3 118.8 85 92 A R H 3X S+ 0 0 99 -4,-3.1 4,-3.0 1,-0.2 -1,-0.2 0.831 104.7 61.6 -56.3 -40.2 -6.6 16.1 121.3 86 93 A S H 3X S+ 0 0 24 -4,-2.7 4,-1.5 2,-0.2 -1,-0.2 0.811 101.5 53.9 -58.8 -32.8 -6.5 12.4 122.4 87 94 A I H <<>S+ 0 0 0 -4,-1.0 5,-1.8 -3,-0.8 -1,-0.2 0.931 111.0 44.0 -64.9 -50.3 -5.5 11.6 118.7 88 95 A A H ><5S+ 0 0 28 -4,-1.3 3,-1.9 1,-0.2 -2,-0.2 0.919 111.0 54.2 -64.2 -40.3 -2.6 14.0 118.8 89 96 A R H 3<5S+ 0 0 157 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.860 103.5 57.0 -63.9 -31.2 -1.5 12.8 122.3 90 97 A A T 3<5S- 0 0 56 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.486 120.3-113.1 -75.7 -0.0 -1.4 9.2 120.8 91 98 A G T < 5 + 0 0 66 -3,-1.9 2,-0.3 1,-0.3 -3,-0.2 0.578 68.8 139.7 83.4 11.8 1.1 10.5 118.2 92 99 A H < - 0 0 23 -5,-1.8 -1,-0.3 1,-0.1 -23,-0.2 -0.673 57.3-102.9 -91.8 147.6 -1.1 10.1 115.1 93 100 A E E -d 69 0A 33 -25,-0.9 -23,-2.9 -2,-0.3 2,-0.4 -0.378 26.6-151.8 -64.6 140.9 -1.1 12.7 112.4 94 101 A I E -d 70 0A 10 -25,-0.2 38,-0.4 36,-0.1 39,-0.3 -0.963 18.3-172.8-114.1 128.6 -4.1 15.1 112.1 95 102 A A E -d 71 0A 0 -25,-2.9 -23,-2.6 -2,-0.4 39,-0.2 -0.794 28.3 -88.3-122.5 164.5 -4.9 16.4 108.6 96 103 A H E +de 72 134A 0 37,-3.2 39,-1.1 -2,-0.3 3,-0.1 -0.454 38.6 163.9 -78.8 138.8 -7.3 19.1 107.2 97 104 A H - 0 0 1 -25,-0.7 4,-0.3 1,-0.6 -1,-0.1 -0.224 58.5 -88.2-147.9 47.5 -10.9 18.2 106.2 98 105 A G - 0 0 1 -25,-0.2 -24,-2.4 3,-0.1 -1,-0.6 -0.210 42.8 -90.3 74.9-172.4 -12.6 21.6 105.9 99 106 A Y S S+ 0 0 16 -26,-0.3 -24,-2.6 -25,-0.2 -23,-0.4 0.731 119.0 7.6 -99.0 -79.1 -14.3 23.6 108.7 100 107 A L S S- 0 0 23 -26,-0.2 -69,-0.2 -25,-0.1 -2,-0.1 -0.171 113.3 -99.5 -88.5 34.9 -18.0 22.4 108.7 101 108 A H - 0 0 6 -4,-0.3 -3,-0.1 1,-0.2 -70,-0.1 0.877 60.7-167.7 52.8 35.8 -17.0 19.8 106.1 102 109 A E - 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