==== 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 12-MAY-00 1E1Z . COMPND 2 MOLECULE: ARYLSULFATASE A; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR R.VON BUELOW,B.SCHMIDT,T.DIERKS,K.VON FIGURA,I.USON . 481 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16851.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 306 63.6 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 . 47 9.8 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 . 30 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 60 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 96 20.0 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 0 0 1 1 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 . 3 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, 0.0 325,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -55.9 35.8 67.8 -17.0 2 20 P P - 0 0 48 0, 0.0 324,-0.2 0, 0.0 3,-0.1 -0.279 360.0-113.2 -52.0 136.9 33.4 64.8 -17.2 3 21 P P - 0 0 7 0, 0.0 2,-0.3 0, 0.0 253,-0.2 -0.299 24.0-104.2 -73.8 156.1 35.4 61.7 -16.5 4 22 P N E -a 256 0A 15 251,-2.6 253,-2.9 248,-0.2 2,-0.5 -0.609 41.6-144.9 -71.2 143.1 36.1 59.0 -19.1 5 23 P I E -ab 257 202A 0 196,-2.6 198,-3.0 -2,-0.3 2,-0.5 -0.962 20.3-175.7-121.9 126.2 33.9 56.0 -18.2 6 24 P V E -ab 258 203A 3 251,-2.9 253,-3.6 -2,-0.5 2,-0.6 -0.982 5.6-171.8-124.9 116.3 34.6 52.3 -18.6 7 25 P L E -ab 259 204A 0 196,-3.0 198,-2.8 -2,-0.5 2,-0.5 -0.954 3.0-168.9-107.3 100.2 31.8 49.9 -17.8 8 26 P I E -ab 260 205A 2 251,-3.2 253,-2.1 -2,-0.6 2,-0.5 -0.904 4.0-174.3 -96.7 122.9 32.8 46.2 -17.7 9 27 P F E -ab 261 206A 0 196,-2.7 198,-1.0 -2,-0.5 253,-0.3 -0.951 6.9-160.3-123.1 105.3 29.9 43.7 -17.6 10 28 P A E -a 262 0A 0 251,-2.7 253,-2.3 -2,-0.5 2,-0.5 -0.231 16.3-120.9 -83.0 173.0 30.7 40.1 -17.2 11 29 P D S S- 0 0 0 198,-2.0 254,-0.0 251,-0.2 -1,-0.0 -0.971 77.4 -13.4-121.9 125.5 28.3 37.2 -18.1 12 30 P D S S+ 0 0 4 -2,-0.5 2,-0.5 1,-0.2 255,-0.4 0.957 87.0 150.7 51.3 55.4 27.1 34.5 -15.7 13 31 P L - 0 0 0 251,-1.2 2,-0.2 -3,-0.2 251,-0.2 -0.969 34.1-138.2-124.3 129.6 29.7 35.3 -13.0 14 32 P G > - 0 0 0 -2,-0.5 3,-2.4 251,-0.2 4,-0.4 -0.563 22.1-107.5 -90.7 170.9 28.9 34.6 -9.4 15 33 P Y T 3 S+ 0 0 24 278,-0.5 262,-0.2 275,-0.3 3,-0.2 0.718 117.6 45.8 -56.5 -32.2 29.4 36.4 -6.2 16 34 P G T 3 S+ 0 0 4 260,-2.6 -1,-0.3 1,-0.1 261,-0.2 0.293 88.3 91.3-103.5 15.1 32.1 34.0 -5.0 17 35 P D < + 0 0 0 -3,-2.4 9,-0.1 259,-0.4 -1,-0.1 0.881 65.4 79.3 -80.8 -30.3 34.1 33.8 -8.2 18 36 P L S > >S- 0 0 0 -4,-0.4 3,-2.0 -3,-0.2 5,-1.7 -0.357 80.6-124.4 -75.6 157.6 36.7 36.6 -7.8 19 37 P G G > 5S+ 0 0 23 1,-0.3 3,-1.8 3,-0.2 -1,-0.1 0.894 115.4 53.6 -56.5 -40.9 39.9 36.1 -5.7 20 38 P C G 3 5S+ 0 0 32 1,-0.3 -1,-0.3 8,-0.2 -2,-0.1 0.446 103.1 55.6 -75.9 -6.3 38.9 39.2 -3.7 21 39 P Y G < 5S- 0 0 27 -3,-2.0 -1,-0.3 -5,-0.1 -2,-0.2 0.262 129.2 -94.5-105.8 8.0 35.4 37.7 -3.0 22 40 P G T < 5 + 0 0 60 -3,-1.8 -3,-0.2 1,-0.3 -2,-0.1 0.361 66.5 156.5 105.3 -1.3 37.1 34.7 -1.5 23 41 P H < - 0 0 31 -5,-1.7 -1,-0.3 1,-0.1 -6,-0.1 -0.353 34.8-144.6 -62.3 142.1 37.4 32.0 -4.1 24 42 P P S S+ 0 0 124 0, 0.0 -1,-0.1 0, 0.0 -5,-0.1 0.458 88.0 18.6 -81.3 -14.0 40.2 29.5 -3.3 25 43 P S S S+ 0 0 49 201,-0.1 200,-0.4 199,-0.0 -6,-0.1 0.529 87.2 116.4-134.0 -16.4 41.5 28.8 -6.8 26 44 P S - 0 0 15 -9,-0.1 2,-0.6 198,-0.1 204,-0.1 -0.327 55.8-141.1 -54.5 153.5 40.4 31.5 -9.1 27 45 P T + 0 0 54 203,-0.2 210,-0.2 1,-0.1 -1,-0.1 -0.927 45.4 138.6-113.8 98.0 43.2 33.6 -10.7 28 46 P T > + 0 0 2 -2,-0.6 4,-3.1 1,-0.1 5,-0.3 -0.326 7.5 152.5-138.3 60.3 42.0 37.3 -10.9 29 47 P P H > S+ 0 0 67 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.963 75.1 51.2 -60.1 -39.5 45.1 39.5 -9.9 30 48 P N H > S+ 0 0 49 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.939 113.1 44.7 -67.8 -41.5 44.0 42.6 -11.9 31 49 P L H > S+ 0 0 0 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.915 112.2 53.2 -69.8 -31.6 40.5 42.5 -10.5 32 50 P D H X S+ 0 0 48 -4,-3.1 4,-2.8 1,-0.2 -1,-0.2 0.916 109.6 49.7 -63.7 -36.3 42.0 42.0 -7.0 33 51 P Q H X S+ 0 0 135 -4,-2.7 4,-1.9 1,-0.3 -2,-0.2 0.938 107.9 51.2 -75.7 -36.9 44.2 45.0 -7.6 34 52 P L H < S+ 0 0 6 -4,-2.7 -1,-0.3 1,-0.2 -2,-0.2 0.803 112.8 47.6 -65.7 -29.6 41.3 47.2 -8.7 35 53 P A H >< S+ 0 0 12 -4,-1.8 3,-1.8 2,-0.2 272,-0.4 0.882 106.8 55.8 -72.0 -42.4 39.4 46.2 -5.5 36 54 P A H 3< S+ 0 0 80 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.879 118.5 34.4 -62.1 -23.9 42.4 46.8 -3.3 37 55 P G T 3< S+ 0 0 28 -4,-1.9 263,-0.3 -5,-0.1 -1,-0.3 0.024 122.5 43.0-114.3 29.4 42.5 50.4 -4.7 38 56 P G S < S- 0 0 1 -3,-1.8 269,-2.6 261,-0.1 2,-0.6 -0.769 95.2 -65.7-149.2-164.3 38.8 51.0 -5.1 39 57 P L E -Cd 298 307A 16 259,-2.8 259,-2.7 267,-0.2 2,-0.6 -0.834 41.4-163.6-100.0 117.4 35.3 50.6 -3.6 40 58 P R E -Cd 297 308A 56 267,-2.5 269,-1.9 -2,-0.6 2,-0.5 -0.934 10.3-145.7-101.0 120.7 34.2 46.9 -3.3 41 59 P F E -Cd 296 309A 8 255,-2.4 255,-0.5 -2,-0.6 3,-0.3 -0.747 17.4-175.0 -89.1 127.6 30.5 46.4 -2.9 42 60 P T E S+ 0 0 15 267,-2.5 268,-0.2 -2,-0.5 -1,-0.1 0.730 85.1 39.9 -90.7 -18.3 29.2 43.6 -0.7 43 61 P D E S+ 0 0 16 266,-0.6 270,-1.4 268,-0.4 2,-0.4 -0.332 75.6 137.1-131.3 61.3 25.5 44.2 -1.5 44 62 P F E -Ce 294 313A 10 250,-0.6 250,-2.5 -3,-0.3 2,-0.3 -0.826 30.0-171.5-111.0 143.5 25.1 45.1 -5.2 45 63 P Y E -Ce 293 314A 0 268,-2.2 270,-2.2 -2,-0.4 271,-0.4 -0.884 29.8-145.1-133.4 157.1 22.3 43.6 -7.2 46 64 P V - 0 0 0 246,-2.4 3,-0.1 -2,-0.3 8,-0.1 -0.754 27.6-134.5-108.4 153.1 20.7 43.1 -10.6 47 65 P P S S+ 0 0 2 0, 0.0 311,-1.6 0, 0.0 2,-0.3 0.633 87.6 30.0 -80.3 -20.0 16.8 43.0 -10.5 48 66 P V S S- 0 0 7 215,-0.2 2,-0.4 309,-0.2 9,-0.1 -0.991 74.1-136.3-144.2 133.1 16.3 39.9 -12.8 49 67 P S S S+ 0 0 5 309,-0.4 236,-1.3 -2,-0.3 2,-0.3 -0.012 72.3 81.0 -97.7 53.0 18.7 37.0 -13.1 50 68 P L S > S- 0 0 11 -2,-0.4 4,-1.5 213,-0.2 5,-0.2 -0.877 82.2-106.9-143.9 162.5 18.8 36.3 -16.9 51 69 P S H > S+ 0 0 3 -2,-0.3 4,-2.5 2,-0.2 5,-0.2 0.928 105.6 43.1 -64.2 -61.2 20.8 38.1 -19.7 52 70 P T H > S+ 0 0 0 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.957 117.3 43.4 -56.5 -57.8 18.4 40.2 -21.7 53 71 P P H > S+ 0 0 5 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.851 113.9 51.4 -58.4 -37.1 16.4 41.7 -18.9 54 72 P S H X S+ 0 0 0 -4,-1.5 4,-2.2 2,-0.2 -2,-0.2 0.936 111.3 48.3 -66.8 -42.2 19.5 42.4 -16.8 55 73 P R H X S+ 0 0 0 -4,-2.5 4,-1.9 1,-0.2 5,-0.2 0.946 111.3 50.8 -63.8 -39.3 21.1 44.1 -19.9 56 74 P A H X S+ 0 0 0 -4,-2.9 4,-1.9 1,-0.2 6,-0.4 0.885 110.3 48.7 -62.5 -43.2 17.9 46.2 -20.4 57 75 P A H X S+ 0 0 0 -4,-2.3 4,-1.3 1,-0.2 -1,-0.2 0.819 111.2 50.2 -65.3 -43.8 17.9 47.3 -16.8 58 76 P L H < S+ 0 0 0 -4,-2.2 261,-0.3 1,-0.2 -1,-0.2 0.908 115.2 41.1 -62.3 -44.1 21.5 48.3 -16.8 59 77 P L H < S+ 0 0 0 -4,-1.9 30,-1.5 1,-0.2 -2,-0.2 0.690 127.1 30.2 -80.9 -25.2 21.3 50.5 -20.0 60 78 P T H < S- 0 0 1 -4,-1.9 -1,-0.2 28,-0.2 27,-0.2 0.385 91.6-130.1-106.1 -11.3 18.0 52.2 -19.3 61 79 P G S < S+ 0 0 0 -4,-1.3 275,-2.7 254,-0.2 276,-0.5 0.658 71.4 117.1 61.2 24.6 17.8 52.4 -15.5 62 80 P R S S- 0 0 24 -6,-0.4 -2,-0.2 273,-0.2 -1,-0.2 -0.923 77.1-100.4-126.2 150.6 14.3 50.9 -15.7 63 81 P L >> - 0 0 5 -2,-0.4 3,-2.4 1,-0.2 4,-0.6 -0.333 38.3-126.2 -64.0 136.1 12.7 47.6 -14.4 64 82 P P T 34>S+ 0 0 4 0, 0.0 5,-2.1 0, 0.0 3,-0.2 0.639 105.0 66.2 -64.4 -20.6 12.6 45.3 -17.5 65 83 P V T >45S+ 0 0 4 3,-0.2 387,-2.6 1,-0.2 3,-1.1 0.754 90.2 68.1 -71.0 -24.9 8.9 44.6 -17.2 66 84 P R T <45S+ 0 0 52 -3,-2.4 -1,-0.2 385,-0.3 -3,-0.1 0.874 109.6 31.9 -61.6 -37.3 8.3 48.3 -18.0 67 85 P M T 3<5S- 0 0 9 -4,-0.6 -1,-0.2 -3,-0.2 -2,-0.1 0.076 119.2 -99.4-111.2 32.3 9.5 48.0 -21.6 68 86 P G T < 5 + 0 0 0 -3,-1.1 387,-2.5 1,-0.2 2,-1.6 0.670 67.6 148.9 69.8 17.9 8.5 44.4 -22.3 69 87 P M < + 0 0 3 -5,-2.1 -1,-0.2 385,-0.2 -3,-0.1 -0.475 44.5 123.9 -87.3 69.7 11.8 42.6 -21.8 70 88 P Y + 0 0 38 -2,-1.6 386,-0.8 1,-0.2 387,-0.4 -0.887 23.5 42.7-168.2 166.3 10.3 39.3 -20.5 71 89 P P S S- 0 0 34 0, 0.0 290,-0.2 0, 0.0 -1,-0.2 0.740 108.3 -31.7 -82.5-176.0 9.7 36.5 -20.3 72 90 P G S S- 0 0 9 288,-1.9 2,-0.3 -2,-0.2 -20,-0.1 -0.298 92.7 -60.6 49.8-150.4 13.0 34.5 -20.8 73 91 P V - 0 0 45 -21,-0.1 2,-0.1 -22,-0.1 35,-0.1 -0.949 53.0 -92.0-124.8 164.4 15.7 36.0 -23.1 74 92 P L - 0 0 4 33,-0.4 -22,-0.1 -2,-0.3 35,-0.1 -0.400 35.1-155.6 -76.4 154.6 15.8 36.9 -26.9 75 93 P V > - 0 0 47 -2,-0.1 3,-2.1 56,-0.1 -1,-0.0 -0.815 35.4 -94.1-123.6 168.3 17.0 34.4 -29.5 76 94 P P T 3 S+ 0 0 5 0, 0.0 35,-0.3 0, 0.0 390,-0.1 0.876 123.2 48.1 -52.3 -37.7 18.5 35.0 -33.0 77 95 P S T 3 S+ 0 0 6 388,-0.1 384,-3.4 33,-0.1 2,-0.2 0.263 82.8 131.7 -86.6 3.8 15.1 34.7 -34.8 78 96 P S B < -K 460 0B 7 -3,-2.1 33,-0.5 382,-0.2 32,-0.4 -0.503 46.3-159.6 -60.2 134.9 13.3 37.1 -32.4 79 97 P R S S+ 0 0 105 380,-2.9 -1,-0.1 -2,-0.2 381,-0.1 0.805 70.9 77.4 -77.4 -34.1 11.2 39.8 -33.9 80 98 P G + 0 0 0 379,-0.6 30,-0.5 375,-0.5 2,-0.3 -0.159 51.1 160.7 -78.3 170.2 11.4 41.8 -30.7 81 99 P G - 0 0 0 28,-0.2 28,-0.2 29,-0.0 3,-0.1 -0.949 55.2 -58.3-168.9 169.7 14.0 44.0 -29.1 82 100 P L S S- 0 0 1 26,-2.5 -14,-0.1 -2,-0.3 26,-0.1 -0.650 74.2-103.8 -56.2 110.9 14.5 46.8 -26.6 83 101 P P > - 0 0 33 0, 0.0 3,-1.4 0, 0.0 -1,-0.1 0.001 18.9-128.1 -43.2 140.5 12.2 49.6 -28.0 84 102 P L T 3 S+ 0 0 85 1,-0.3 -2,-0.0 -3,-0.1 32,-0.0 0.902 105.7 67.7 -63.7 -28.5 14.0 52.4 -29.8 85 103 P E T 3 S+ 0 0 113 2,-0.1 -1,-0.3 36,-0.0 2,-0.1 0.675 78.1 97.5 -65.6 -25.8 12.1 55.0 -27.7 86 104 P E S < S- 0 0 22 -3,-1.4 2,-0.6 -19,-0.1 -26,-0.0 -0.428 76.2-132.7 -64.1 143.3 14.0 53.8 -24.6 87 105 P V - 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