==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 06-JUN-00 1E33 . COMPND 2 MOLECULE: ARYLSULFATASE A; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR R.VON BUELOW,B.SCHMIDT,T.DIERKS,K.VON FIGURA,I.USON . 480 3 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16901.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 312 65.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 32 6.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 49 10.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 1 0.2 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 . 32 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 65 13.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 95 19.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.7 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 0 2 0 1 0 0 0 0 0 0 0 1 0 1 0 0 1 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 2 0 1 1 1 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 2 2 1 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 1 0 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 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 19 P R 0 0 144 0, 0.0 326,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 163.4 35.1 67.8 -17.4 2 20 P P - 0 0 43 0, 0.0 324,-0.2 0, 0.0 3,-0.1 -0.352 360.0-108.7 -61.5 147.1 33.0 64.6 -17.2 3 21 P P - 0 0 7 0, 0.0 2,-0.4 0, 0.0 253,-0.2 -0.160 25.4-102.4 -79.0 162.2 35.2 61.5 -16.7 4 22 P N E -a 256 0A 13 251,-4.0 253,-3.4 248,-0.2 2,-0.5 -0.700 42.6-147.8 -76.8 145.5 36.0 58.8 -19.1 5 23 P I E -ab 257 202A 0 196,-2.6 198,-2.3 -2,-0.4 2,-0.6 -0.934 20.2-175.4-123.0 122.1 33.9 55.8 -18.2 6 24 P V E -ab 258 203A 1 251,-3.2 253,-2.7 -2,-0.5 2,-0.6 -0.945 6.5-172.6-116.5 118.9 34.7 52.1 -18.6 7 25 P L E -ab 259 204A 1 196,-2.9 198,-2.2 -2,-0.6 2,-0.5 -0.945 3.3-169.7-105.4 95.8 31.8 49.8 -17.8 8 26 P I E -ab 260 205A 3 251,-3.0 253,-1.7 -2,-0.6 2,-0.5 -0.925 3.6-174.0 -91.9 125.7 32.9 46.1 -17.8 9 27 P F E -ab 261 206A 0 196,-2.5 198,-0.6 -2,-0.5 253,-0.3 -0.928 7.3-158.4-125.6 106.3 29.9 43.6 -17.5 10 28 P A E -a 262 0A 0 251,-2.4 253,-1.9 -2,-0.5 2,-0.5 -0.117 16.6-121.1 -79.4 168.2 30.7 39.9 -17.2 11 29 P D S S- 0 0 0 198,-2.1 -1,-0.1 1,-0.2 251,-0.0 -0.961 77.4 -13.7-120.1 128.9 28.3 37.2 -18.1 12 30 P D S S+ 0 0 3 -2,-0.5 2,-0.4 1,-0.2 255,-0.4 0.964 88.7 152.0 49.8 51.9 27.0 34.4 -15.7 13 31 P L - 0 0 0 251,-1.1 2,-0.2 -3,-0.2 251,-0.2 -0.952 34.8-131.8-118.3 136.4 29.6 35.2 -13.1 14 32 P G >> - 0 0 0 -2,-0.4 3,-2.3 251,-0.2 4,-0.5 -0.538 19.1-112.0 -95.2 165.4 28.9 34.6 -9.5 15 33 P Y T 34 S+ 0 0 23 278,-0.6 262,-0.2 1,-0.3 3,-0.2 0.716 117.0 41.9 -53.7 -28.3 29.3 36.4 -6.2 16 34 P G T 34 S+ 0 0 3 260,-2.3 -1,-0.3 1,-0.1 261,-0.2 0.125 89.3 90.7-113.9 30.1 32.0 34.0 -5.1 17 35 P D T <4 + 0 0 0 -3,-2.3 9,-0.2 259,-0.2 8,-0.2 0.906 65.4 84.2 -87.9 -34.0 34.0 33.7 -8.3 18 36 P L S ><>S- 0 0 0 -4,-0.5 3,-2.6 -3,-0.2 5,-1.5 -0.290 80.6-127.3 -69.6 153.5 36.5 36.6 -7.8 19 37 P G G > 5S+ 0 0 22 1,-0.3 3,-1.9 2,-0.2 -1,-0.1 0.932 114.0 54.1 -59.9 -35.5 39.7 35.9 -5.7 20 38 P C G 3 5S+ 0 0 31 1,-0.3 -1,-0.3 8,-0.2 -2,-0.1 0.388 101.1 58.4 -80.1 -2.9 38.8 38.9 -3.7 21 39 P Y G < 5S- 0 0 25 -3,-2.6 -1,-0.3 -5,-0.1 -2,-0.2 0.317 129.3 -88.7-108.9 16.2 35.3 37.5 -3.0 22 40 P G T < 5S+ 0 0 60 -3,-1.9 -3,-0.2 -4,-0.3 -2,-0.1 0.187 71.1 153.3 111.0 -21.7 36.8 34.4 -1.4 23 41 P H < - 0 0 32 -5,-1.5 -1,-0.3 1,-0.2 -6,-0.1 -0.260 33.7-151.7 -52.1 135.9 37.3 31.9 -4.1 24 42 P P S S+ 0 0 120 0, 0.0 -1,-0.2 0, 0.0 -5,-0.1 0.353 86.6 24.7 -80.8 -8.6 40.2 29.6 -3.2 25 43 P S S S+ 0 0 46 -8,-0.2 200,-0.5 201,-0.1 -6,-0.1 0.602 87.2 111.2-137.6 -10.3 41.3 28.7 -6.7 26 44 P S - 0 0 16 -9,-0.2 2,-0.5 198,-0.1 204,-0.1 -0.152 55.4-143.3 -61.1 154.4 40.4 31.5 -9.1 27 45 P T + 0 0 51 203,-0.2 210,-0.2 1,-0.1 -1,-0.1 -0.952 42.3 141.4-120.7 101.9 43.1 33.5 -10.6 28 46 P T > + 0 0 2 -2,-0.5 4,-2.9 1,-0.1 5,-0.3 -0.458 8.3 156.2-139.1 62.1 42.0 37.2 -10.9 29 47 P P H > S+ 0 0 69 0, 0.0 4,-2.4 0, 0.0 5,-0.3 0.947 74.0 50.2 -64.0 -38.0 45.0 39.4 -10.0 30 48 P N H > S+ 0 0 48 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.955 112.7 46.1 -67.9 -49.5 43.9 42.5 -11.9 31 49 P L H > S+ 0 0 1 1,-0.2 4,-1.4 2,-0.2 5,-0.2 0.901 111.2 53.1 -58.9 -35.9 40.4 42.5 -10.4 32 50 P D H X S+ 0 0 51 -4,-2.9 4,-2.9 2,-0.2 3,-0.3 0.920 110.9 46.7 -64.2 -34.9 41.8 41.9 -7.0 33 51 P Q H X S+ 0 0 144 -4,-2.4 4,-2.7 1,-0.3 -2,-0.2 0.939 108.3 55.1 -75.0 -33.5 44.1 44.9 -7.5 34 52 P L H < S+ 0 0 8 -4,-2.9 -1,-0.3 -5,-0.3 -2,-0.2 0.840 112.3 44.2 -66.4 -21.1 41.2 47.0 -8.7 35 53 P A H >< S+ 0 0 12 -4,-1.4 3,-1.5 -3,-0.3 272,-0.3 0.873 108.0 57.5 -89.9 -40.6 39.3 46.1 -5.4 36 54 P A H 3< S+ 0 0 73 -4,-2.9 -2,-0.2 1,-0.2 -3,-0.2 0.940 115.9 35.7 -57.7 -34.6 42.3 46.7 -3.4 37 55 P G T 3< S+ 0 0 28 -4,-2.7 263,-0.4 -5,-0.2 -1,-0.2 0.125 124.2 31.0-107.6 29.6 42.5 50.3 -4.8 38 56 P G S < S- 0 0 0 -3,-1.5 269,-2.1 269,-0.2 2,-0.6 -0.771 96.5 -54.3-158.2-166.0 38.8 51.0 -5.0 39 57 P L E -Cd 298 307A 16 259,-3.1 259,-2.5 267,-0.2 2,-0.5 -0.807 40.2-166.2 -96.5 119.9 35.3 50.4 -3.7 40 58 P R E -Cd 297 308A 58 267,-1.9 269,-1.8 -2,-0.6 2,-0.5 -0.916 13.0-146.3 -97.6 120.5 34.1 46.7 -3.4 41 59 P F E -Cd 296 309A 9 255,-3.0 255,-0.6 -2,-0.5 3,-0.3 -0.850 16.9-173.4 -88.2 143.1 30.4 46.3 -2.9 42 60 P T E S+ 0 0 16 267,-2.4 268,-0.2 -2,-0.5 -1,-0.1 0.682 86.1 38.1 -98.4 -16.0 29.1 43.4 -0.7 43 61 P D E S+ 0 0 16 266,-0.6 270,-1.2 268,-0.3 2,-0.4 -0.420 75.9 138.1-133.5 53.5 25.4 44.0 -1.5 44 62 P F E -Ce 294 313A 4 250,-0.6 250,-2.6 -3,-0.3 2,-0.3 -0.825 31.0-173.9-104.9 144.0 25.1 45.0 -5.2 45 63 P Y E -Ce 293 314A 0 268,-2.2 270,-2.1 -2,-0.4 271,-0.4 -0.888 29.3-145.1-130.9 165.1 22.3 43.5 -7.2 46 64 P V - 0 0 0 246,-2.5 3,-0.1 -2,-0.3 8,-0.1 -0.820 27.1-131.3-122.4 151.6 20.6 43.0 -10.5 47 65 P P S S+ 0 0 2 0, 0.0 311,-1.9 0, 0.0 2,-0.3 0.676 87.6 26.9 -86.5 -15.7 16.8 42.8 -10.6 48 66 P V S S- 0 0 8 215,-0.2 2,-0.2 309,-0.2 9,-0.1 -0.976 72.9-134.4-142.1 134.7 16.3 39.7 -12.7 49 67 P S S S+ 0 0 1 309,-0.4 236,-1.8 -2,-0.3 2,-0.3 -0.115 73.6 87.7 -98.3 46.4 18.7 36.7 -13.1 50 68 P L S > S- 0 0 8 -2,-0.2 4,-2.3 213,-0.2 5,-0.2 -0.969 80.0-114.2-125.6 156.9 18.7 36.2 -16.8 51 69 P X H > S+ 0 0 3 -2,-0.3 4,-2.7 2,-0.2 5,-0.2 0.846 104.6 42.2 -55.9 -57.7 20.8 37.9 -19.6 52 70 P T H > S+ 0 0 0 1,-0.2 4,-3.0 2,-0.2 5,-0.3 0.992 117.5 44.3 -60.0 -60.9 18.4 40.0 -21.7 53 71 P P H > S+ 0 0 4 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.896 115.3 50.0 -54.8 -37.4 16.3 41.4 -18.8 54 72 P S H X S+ 0 0 0 -4,-2.3 4,-2.2 1,-0.2 5,-0.2 0.981 111.3 48.3 -68.9 -45.2 19.5 42.2 -16.8 55 73 P R H X S+ 0 0 0 -4,-2.7 4,-1.8 1,-0.2 -1,-0.2 0.907 110.8 51.5 -59.5 -38.5 21.1 43.9 -19.9 56 74 P A H X S+ 0 0 0 -4,-3.0 4,-1.8 1,-0.2 6,-0.4 0.912 110.1 49.6 -64.2 -39.7 18.0 46.0 -20.5 57 75 P A H X S+ 0 0 0 -4,-2.1 4,-1.3 -5,-0.3 5,-0.5 0.841 109.1 49.8 -69.7 -42.7 17.9 47.2 -16.9 58 76 P L H < S+ 0 0 1 -4,-2.2 261,-0.4 1,-0.2 -1,-0.2 0.884 114.6 44.6 -57.5 -47.8 21.5 48.3 -16.7 59 77 P L H < S+ 0 0 0 -4,-1.8 30,-1.1 -5,-0.2 -2,-0.2 0.739 126.1 28.5 -78.4 -29.0 21.2 50.3 -20.0 60 78 P T H < S- 0 0 1 -4,-1.8 -1,-0.2 2,-0.2 -2,-0.2 0.349 92.7-130.0-104.2 -6.0 17.9 52.0 -19.3 61 79 P G S < S+ 0 0 0 -4,-1.3 275,-2.6 254,-0.2 276,-0.5 0.802 72.6 118.5 58.4 30.4 17.9 52.2 -15.5 62 80 P R S S- 0 0 26 -5,-0.5 -2,-0.2 -6,-0.4 -1,-0.2 -0.983 76.1-101.9-132.8 143.8 14.3 50.6 -15.8 63 81 P L >> - 0 0 4 -2,-0.4 3,-2.9 1,-0.2 4,-0.6 -0.272 37.9-123.8 -62.4 138.3 12.8 47.4 -14.5 64 82 P P T 34>S+ 0 0 3 0, 0.0 5,-1.9 0, 0.0 3,-0.4 0.721 105.6 63.5 -57.2 -26.1 12.6 45.0 -17.5 65 83 P V T >45S+ 0 0 4 1,-0.2 387,-3.8 3,-0.2 3,-0.9 0.711 89.7 69.1 -78.3 -17.5 8.8 44.4 -17.3 66 84 P R T <45S+ 0 0 51 -3,-2.9 -1,-0.2 385,-0.3 -3,-0.1 0.918 110.9 32.2 -63.8 -38.1 8.2 48.1 -18.0 67 85 P M T 3<5S- 0 0 10 -4,-0.6 -1,-0.2 -3,-0.4 -2,-0.2 -0.039 117.2-100.1-109.6 27.4 9.5 47.6 -21.6 68 86 P G T < 5 + 0 0 0 -3,-0.9 387,-2.1 384,-0.2 2,-1.7 0.549 68.7 146.8 73.2 11.3 8.4 44.1 -22.4 69 87 P M < + 0 0 1 -5,-1.9 -1,-0.2 385,-0.2 -4,-0.1 -0.353 44.5 130.5 -83.3 62.7 11.9 42.4 -21.8 70 88 P Y + 0 0 38 -2,-1.7 386,-0.7 1,-0.2 387,-0.4 -0.910 24.4 33.3-162.8 165.8 10.4 39.1 -20.5 71 89 P P S S- 0 0 32 0, 0.0 290,-0.2 0, 0.0 -1,-0.2 0.623 106.7 -26.5 -88.2-170.9 10.0 36.3 -20.3 72 90 P G S S- 0 0 11 288,-1.6 2,-0.3 -2,-0.1 -20,-0.1 -0.446 93.2 -65.7 51.6-150.5 13.1 34.2 -20.9 73 91 P V - 0 0 45 -2,-0.1 35,-0.1 -21,-0.1 2,-0.0 -0.927 53.1 -91.2-128.4 159.9 15.8 35.8 -23.1 74 92 P L - 0 0 4 33,-0.4 -22,-0.1 -2,-0.3 7,-0.0 -0.302 37.2-156.0 -73.1 154.8 15.9 36.7 -26.9 75 93 P V > - 0 0 45 56,-0.1 3,-2.1 1,-0.1 -1,-0.0 -0.894 35.2 -92.4-120.4 173.3 17.1 34.2 -29.5 76 94 P P T 3 S+ 0 0 4 0, 0.0 35,-0.3 0, 0.0 390,-0.1 0.859 124.0 47.5 -57.4 -37.4 18.5 34.7 -33.0 77 95 P S T 3 S+ 0 0 6 388,-0.1 384,-4.0 383,-0.1 2,-0.3 0.355 83.2 134.7 -85.6 1.9 15.1 34.4 -34.7 78 96 P S B < -K 460 0B 7 -3,-2.1 33,-0.5 382,-0.2 32,-0.4 -0.409 45.7-159.8 -54.4 122.3 13.5 36.7 -32.4 79 97 P R + 0 0 100 380,-3.2 -1,-0.2 -2,-0.3 381,-0.1 0.606 69.8 75.4 -67.9 -22.3 11.3 39.4 -33.9 80 98 P G + 0 0 1 379,-0.4 30,-0.6 375,-0.2 2,-0.3 -0.375 49.8 162.7 -98.4 179.5 11.5 41.6 -30.8 81 99 P G B -L 109 0C 0 28,-0.2 28,-0.2 -2,-0.1 3,-0.1 -0.951 53.5 -61.3-174.1 168.8 14.0 43.9 -29.2 82 100 P L S S- 0 0 0 26,-2.2 -14,-0.1 -2,-0.3 26,-0.1 -0.665 73.9-101.2 -63.8 115.7 14.5 46.7 -26.6 83 101 P P > - 0 0 18 0, 0.0 3,-1.4 0, 0.0 -1,-0.1 -0.044 19.3-128.8 -41.6 146.7 12.2 49.4 -28.1 84 102 P L T 3 S+ 0 0 85 1,-0.3 -2,-0.1 -3,-0.1 32,-0.0 0.874 105.5 68.1 -70.4 -28.2 14.1 52.2 -29.9 85 103 P E T 3 S+ 0 0 157 2,-0.1 -1,-0.3 36,-0.0 2,-0.2 0.446 77.1 95.3 -64.7 -21.2 12.2 54.6 -27.8 86 104 P E S < S- 0 0 12 -3,-1.4 2,-0.7 -19,-0.1 -26,-0.0 -0.578 77.7-127.8 -74.5 148.2 13.9 53.6 -24.6 87 105 P V - 0 0 47 -2,-0.2 2,-0.1 -27,-0.2 -2,-0.1 -0.868 24.8-156.0-102.4 113.9 16.9 55.9 -23.8 88 106 P T > - 0 0 0 -2,-0.7 4,-2.0 33,-0.1 -28,-0.2 -0.419 30.8-106.6 -85.1 178.9 20.0 54.0 -23.2 89 107 P V H > S+ 0 0 3 -30,-1.1 4,-1.1 2,-0.2 5,-0.1 0.709 122.5 54.5 -69.5 -33.6 22.9 55.2 -21.2 90 108 P A H >> S+ 0 0 0 31,-0.4 4,-2.0 2,-0.2 3,-0.7 0.955 104.6 52.9 -71.7 -42.7 24.8 55.6 -24.5 91 109 P E H >> S+ 0 0 52 30,-0.7 4,-2.3 1,-0.3 3,-0.8 0.963 110.8 49.7 -47.2 -57.3 22.1 57.9 -25.9 92 110 P V H 3< S+ 0 0 11 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.764 115.4 40.0 -52.9 -39.0 22.4 60.0 -22.7 93 111 P L H <<>S+ 0 0 0 -4,-1.1 5,-2.2 -3,-0.7 3,-0.4 0.695 109.0 60.7 -88.4 -24.3 26.2 60.3 -22.9 94 112 P A H X<5S+ 0 0 27 -4,-2.0 3,-3.4 -3,-0.8 -2,-0.2 0.979 101.8 54.3 -64.7 -51.6 26.3 60.8 -26.6 95 113 P A T 3<5S+ 0 0 96 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.577 105.2 51.6 -66.4 -2.6 24.2 63.9 -26.2 96 114 P R T 3 5S- 0 0 52 -3,-0.4 -1,-0.3 232,-0.0 -2,-0.2 0.173 129.9-102.7-111.5 7.0 26.8 65.3 -23.7 97 115 P G T < 5 + 0 0 28 -3,-3.4 -3,-0.3 1,-0.2 2,-0.3 0.836 65.0 157.1 78.5 45.4 29.2 64.5 -26.5 98 116 P Y < - 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