==== 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 13-JUN-00 1E3C . 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) . 17053.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 310 64.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 7.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 48 10.0 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 . 64 13.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 94 19.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.5 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 1 1 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 1 0 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 PARALLEL BRIDGES PER LADDER . 5 2 3 2 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 ANTIPARALLEL BRIDGES PER LADDER . 1 1 1 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 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 0 142 0, 0.0 326,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 142.8 35.3 67.8 -17.1 2 20 P P - 0 0 27 0, 0.0 324,-0.2 0, 0.0 2,-0.1 -0.330 360.0-113.3 -56.4 138.2 33.1 64.7 -17.1 3 21 P P - 0 0 8 0, 0.0 2,-0.3 0, 0.0 253,-0.2 -0.237 23.4-101.9 -76.1 158.8 35.3 61.7 -16.6 4 22 P N E -a 256 0A 10 251,-3.2 253,-2.6 248,-0.2 2,-0.5 -0.633 42.2-151.9 -72.0 134.9 36.0 58.9 -19.0 5 23 P I E -ab 257 202A 0 196,-2.8 198,-2.4 -2,-0.3 2,-0.5 -0.971 18.5-174.9-118.4 119.8 33.9 55.9 -18.1 6 24 P V E -ab 258 203A 1 251,-2.7 253,-2.8 -2,-0.5 2,-0.6 -0.971 7.6-171.1-113.3 118.0 34.7 52.3 -18.7 7 25 P L E -ab 259 204A 1 196,-3.0 198,-2.1 -2,-0.5 2,-0.4 -0.915 3.0-167.2-103.0 95.6 31.8 49.9 -17.7 8 26 P I E -ab 260 205A 2 251,-2.4 253,-1.9 -2,-0.6 2,-0.5 -0.847 3.6-172.3 -87.5 128.6 32.8 46.2 -17.8 9 27 P F E -ab 261 206A 0 196,-2.6 198,-0.8 -2,-0.4 253,-0.3 -0.941 7.2-157.3-125.1 108.1 29.8 43.7 -17.5 10 28 P A E -a 262 0A 0 251,-2.5 253,-2.1 -2,-0.5 2,-0.4 -0.299 16.1-120.8 -82.4 169.0 30.6 39.9 -17.2 11 29 P D S S- 0 0 0 198,-2.1 3,-0.1 251,-0.2 -1,-0.0 -0.945 79.8 -15.6-113.5 127.3 28.2 37.1 -18.1 12 30 P D S S+ 0 0 3 -2,-0.4 2,-0.5 1,-0.2 255,-0.5 0.895 87.9 151.1 48.3 45.8 27.0 34.5 -15.7 13 31 P L - 0 0 0 251,-0.9 251,-0.2 -3,-0.2 2,-0.2 -0.962 32.9-141.9-114.3 128.5 29.6 35.3 -13.1 14 32 P G > - 0 0 0 -2,-0.5 3,-1.9 251,-0.2 4,-0.4 -0.505 23.6-104.2 -91.4 169.8 28.7 34.7 -9.5 15 33 P Y T 3 S+ 0 0 24 278,-0.5 262,-0.2 275,-0.3 3,-0.2 0.752 117.6 48.3 -59.9 -15.4 29.3 36.4 -6.1 16 34 P G T 3 S+ 0 0 4 260,-2.5 -1,-0.3 1,-0.2 261,-0.2 0.305 89.0 86.0-108.4 5.7 31.9 33.8 -5.1 17 35 P D < + 0 0 0 -3,-1.9 -1,-0.2 259,-0.4 8,-0.1 0.857 65.6 79.8 -84.8 -38.1 34.1 33.8 -8.3 18 36 P L S > >S- 0 0 1 -4,-0.4 3,-2.6 -3,-0.2 5,-1.5 -0.394 79.2-127.5 -70.1 151.5 36.7 36.6 -7.8 19 37 P G G > 5S+ 0 0 23 1,-0.3 3,-1.8 2,-0.2 -1,-0.1 0.923 112.7 57.2 -60.8 -33.2 39.7 35.9 -5.6 20 38 P C G 3 5S+ 0 0 30 1,-0.3 -1,-0.3 8,-0.2 -2,-0.1 0.392 103.0 52.6 -79.7 -0.9 38.8 39.1 -3.7 21 39 P Y G < 5S- 0 0 25 -3,-2.6 -1,-0.3 -5,-0.1 -2,-0.2 0.236 131.4 -86.9-117.6 8.0 35.4 37.7 -3.0 22 40 P G T < 5S+ 0 0 61 -3,-1.8 -3,-0.2 1,-0.3 -2,-0.1 0.132 70.1 151.1 120.4 -16.3 36.8 34.5 -1.5 23 41 P H < - 0 0 32 -5,-1.5 -1,-0.3 1,-0.2 -6,-0.1 -0.162 35.0-150.0 -63.2 134.0 37.3 31.9 -4.2 24 42 P P S S+ 0 0 121 0, 0.0 -1,-0.2 0, 0.0 -7,-0.1 0.417 88.1 21.5 -73.4 -16.1 40.2 29.5 -3.3 25 43 P S S S+ 0 0 48 -8,-0.1 200,-0.5 201,-0.0 -2,-0.1 0.512 87.0 113.0-134.2 -13.2 41.4 28.7 -6.8 26 44 P S - 0 0 14 -9,-0.1 2,-0.5 198,-0.1 204,-0.1 -0.227 55.9-142.2 -52.8 149.5 40.3 31.5 -9.2 27 45 P T + 0 0 54 203,-0.2 210,-0.2 1,-0.1 -1,-0.1 -0.894 43.8 140.5-116.3 100.1 43.1 33.6 -10.7 28 46 P T > + 0 0 2 -2,-0.5 4,-2.8 1,-0.1 -8,-0.2 -0.470 7.7 154.0-135.3 63.4 41.9 37.2 -11.0 29 47 P P H > S+ 0 0 66 0, 0.0 4,-2.0 0, 0.0 -1,-0.1 0.891 71.7 52.3 -69.8 -27.9 44.8 39.5 -10.0 30 48 P N H > S+ 0 0 47 2,-0.2 4,-2.8 1,-0.2 5,-0.1 0.917 113.9 43.1 -74.2 -43.1 43.8 42.6 -11.9 31 49 P L H > S+ 0 0 0 2,-0.3 4,-2.3 1,-0.2 5,-0.2 0.912 110.6 56.0 -69.3 -34.6 40.3 42.7 -10.5 32 50 P D H X S+ 0 0 49 -4,-2.8 4,-2.2 1,-0.2 -1,-0.2 0.924 109.0 49.4 -61.7 -34.0 41.8 41.9 -7.1 33 51 P Q H X S+ 0 0 135 -4,-2.0 4,-2.1 1,-0.2 -2,-0.3 0.957 106.3 53.5 -74.0 -40.1 43.9 45.0 -7.7 34 52 P L H < S+ 0 0 7 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.859 110.7 48.1 -52.4 -43.5 41.0 47.2 -8.7 35 53 P A H >< S+ 0 0 11 -4,-2.3 3,-1.7 1,-0.2 272,-0.5 0.922 107.5 55.2 -62.8 -46.1 39.2 46.1 -5.4 36 54 P A H 3< S+ 0 0 75 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.861 119.2 32.4 -55.5 -39.5 42.3 46.9 -3.3 37 55 P G T 3< S+ 0 0 27 -4,-2.1 263,-0.4 -5,-0.1 -1,-0.3 0.022 123.7 43.7-105.9 26.0 42.4 50.4 -4.7 38 56 P G S < S- 0 0 0 -3,-1.7 269,-2.4 269,-0.2 2,-0.6 -0.804 95.8 -71.0-146.2-166.5 38.7 51.0 -5.1 39 57 P L E -Cd 298 307A 17 259,-2.1 259,-1.7 -2,-0.3 2,-0.5 -0.871 40.2-159.8 -96.5 122.2 35.3 50.5 -3.5 40 58 P R E -Cd 297 308A 56 267,-2.0 269,-1.4 -2,-0.6 2,-0.4 -0.815 10.3-143.7-102.5 123.1 34.1 46.8 -3.3 41 59 P F E -Cd 296 309A 9 255,-2.5 255,-0.5 -2,-0.5 3,-0.3 -0.772 16.9-174.6 -87.1 131.2 30.3 46.4 -2.8 42 60 P T S S+ 0 0 14 267,-1.9 268,-0.2 -2,-0.4 -1,-0.1 0.642 86.7 37.7 -94.3 -20.1 29.1 43.5 -0.7 43 61 P D S S+ 0 0 16 266,-0.5 270,-1.4 268,-0.3 2,-0.4 -0.356 76.0 136.9-131.0 53.3 25.5 44.1 -1.4 44 62 P F E -j 313 0B 6 250,-0.5 250,-2.0 -3,-0.3 2,-0.3 -0.791 31.4-173.9-101.8 143.6 25.1 45.1 -5.1 45 63 P Y E -jK 314 293B 0 268,-2.5 270,-2.4 -2,-0.4 271,-0.4 -0.931 29.2-145.0-127.8 159.0 22.3 43.6 -7.1 46 64 P V - 0 0 0 246,-2.4 3,-0.1 -2,-0.3 8,-0.1 -0.777 26.7-132.8-109.0 167.8 20.6 43.1 -10.5 47 65 P P S S+ 0 0 2 0, 0.0 311,-2.5 0, 0.0 2,-0.3 0.603 86.8 34.0 -98.4 -11.9 16.7 42.9 -10.5 48 66 P V S S- 0 0 8 215,-0.2 2,-0.5 309,-0.2 9,-0.1 -0.987 74.1-135.2-143.3 130.5 16.2 39.9 -12.8 49 67 P S S S+ 0 0 3 309,-0.5 236,-1.1 -2,-0.3 2,-0.3 -0.043 74.4 80.5 -83.5 31.4 18.6 36.8 -13.0 50 68 P L S > S- 0 0 10 -2,-0.5 4,-1.7 213,-0.2 5,-0.2 -0.979 81.2-112.2-131.6 162.2 18.8 36.4 -16.8 51 69 P S H > S+ 0 0 6 -2,-0.3 4,-3.2 2,-0.2 5,-0.2 0.859 105.7 45.0 -64.0 -52.1 20.8 38.2 -19.6 52 70 P T H > S+ 0 0 1 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.990 117.1 41.8 -62.2 -55.6 18.3 40.1 -21.6 53 71 P P H > S+ 0 0 5 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.874 117.0 49.6 -60.8 -36.1 16.3 41.6 -18.8 54 72 P S H X S+ 0 0 0 -4,-1.7 4,-2.4 2,-0.2 5,-0.2 0.967 110.0 49.9 -71.5 -43.7 19.4 42.4 -16.8 55 73 P R H X S+ 0 0 0 -4,-3.2 4,-2.0 1,-0.2 -1,-0.2 0.923 111.6 50.5 -61.9 -34.4 21.1 44.0 -19.9 56 74 P A H X S+ 0 0 0 -4,-2.9 4,-2.3 1,-0.2 6,-0.4 0.916 109.8 49.0 -67.5 -44.5 17.9 46.1 -20.4 57 75 P A H X S+ 0 0 0 -4,-2.1 4,-1.6 -5,-0.3 5,-0.2 0.893 111.0 49.7 -65.6 -37.3 17.8 47.3 -16.8 58 76 P L H < S+ 0 0 1 -4,-2.4 261,-0.4 1,-0.2 -1,-0.2 0.932 114.3 44.3 -66.2 -45.1 21.5 48.3 -16.7 59 77 P L H < S+ 0 0 0 -4,-2.0 30,-1.5 1,-0.2 -2,-0.2 0.782 127.6 26.1 -75.9 -29.1 21.2 50.4 -19.9 60 78 P T H < S- 0 0 2 -4,-2.3 -1,-0.2 28,-0.2 -2,-0.2 0.403 92.4-128.2-105.4 -10.0 18.0 52.1 -19.2 61 79 P G S < S+ 0 0 0 -4,-1.6 275,-3.1 254,-0.2 276,-0.5 0.709 71.8 119.2 61.4 27.1 17.8 52.2 -15.4 62 80 P R S S- 0 0 24 -6,-0.4 -2,-0.2 -5,-0.2 -1,-0.2 -0.937 75.8-101.6-127.2 151.4 14.3 50.7 -15.7 63 81 P L >> - 0 0 5 -2,-0.4 3,-3.0 1,-0.2 4,-0.6 -0.378 38.2-126.0 -64.2 130.8 12.7 47.5 -14.4 64 82 P P T 34>S+ 0 0 3 0, 0.0 5,-1.8 0, 0.0 -1,-0.2 0.663 105.5 64.7 -61.4 -18.4 12.5 45.2 -17.5 65 83 P V T >45S+ 0 0 5 3,-0.2 387,-2.7 1,-0.2 3,-0.9 0.718 90.4 68.8 -74.9 -21.1 8.8 44.6 -17.2 66 84 P R T <45S+ 0 0 52 -3,-3.0 -1,-0.2 385,-0.2 -3,-0.0 0.941 111.0 30.7 -63.7 -38.6 8.2 48.3 -17.9 67 85 P M T 3<5S- 0 0 10 -4,-0.6 -1,-0.2 385,-0.1 -2,-0.2 0.053 118.3 -98.8-111.7 41.3 9.5 47.9 -21.5 68 86 P G T < 5 + 0 0 0 -3,-0.9 387,-2.3 384,-0.2 2,-1.8 0.574 67.8 147.2 66.6 13.7 8.5 44.3 -22.3 69 87 P M < + 0 0 4 -5,-1.8 -1,-0.2 385,-0.2 -13,-0.1 -0.410 46.2 130.2 -85.4 65.1 11.9 42.5 -21.7 70 88 P Y + 0 0 36 -2,-1.8 386,-0.8 1,-0.2 387,-0.5 -0.927 24.2 36.2-161.0 167.2 10.3 39.2 -20.5 71 89 P P S S- 0 0 34 0, 0.0 290,-0.2 0, 0.0 -1,-0.2 0.696 108.5 -35.1 -80.5-174.9 9.7 36.5 -20.3 72 90 P G S S- 0 0 11 288,-1.7 2,-0.3 -2,-0.1 -20,-0.1 -0.144 93.1 -52.9 44.7-153.4 13.0 34.6 -20.8 73 91 P V - 0 0 48 -21,-0.1 35,-0.1 -22,-0.1 -3,-0.0 -0.906 53.4 -96.2-118.8 157.0 15.7 35.9 -23.2 74 92 P L - 0 0 3 33,-0.4 -22,-0.1 -2,-0.3 35,-0.1 -0.316 35.7-154.2 -64.9 145.4 15.8 37.0 -26.9 75 93 P V > - 0 0 44 1,-0.1 3,-1.7 56,-0.1 60,-0.0 -0.854 33.8 -96.0-116.8 173.4 16.9 34.5 -29.5 76 94 P P T 3 S+ 0 0 3 0, 0.0 35,-0.3 0, 0.0 390,-0.1 0.856 124.1 47.2 -60.4 -34.2 18.5 35.1 -33.0 77 95 P S T 3 S+ 0 0 6 388,-0.1 384,-2.5 33,-0.1 2,-0.3 0.280 83.6 132.6 -86.2 5.3 15.1 34.7 -34.8 78 96 P S B < -L 460 0C 5 -3,-1.7 33,-0.6 382,-0.2 32,-0.4 -0.435 46.2-159.6 -61.7 135.8 13.4 37.0 -32.3 79 97 P R + 0 0 105 380,-2.7 -1,-0.2 -2,-0.3 381,-0.1 0.822 69.5 74.3 -69.8 -39.5 11.2 39.7 -33.9 80 98 P G + 0 0 0 379,-0.5 30,-0.5 375,-0.4 2,-0.3 -0.255 53.4 164.2 -86.2 171.4 11.3 41.9 -30.7 81 99 P G B -M 109 0D 0 28,-0.2 28,-0.2 29,-0.1 3,-0.1 -0.968 52.6 -57.7-167.1 169.1 13.9 44.1 -29.0 82 100 P L S S- 0 0 0 26,-2.9 -14,-0.1 -2,-0.3 26,-0.1 -0.552 75.5-106.6 -55.4 110.8 14.6 46.8 -26.5 83 101 P P > - 0 0 18 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 -0.124 16.5-126.3 -44.3 142.0 12.3 49.5 -27.9 84 102 P L T 3 S+ 0 0 85 1,-0.3 -2,-0.1 -3,-0.1 32,-0.0 0.841 105.6 67.7 -68.4 -20.5 14.0 52.4 -29.7 85 103 P E T 3 S+ 0 0 160 2,-0.1 -1,-0.3 0, 0.0 2,-0.1 0.664 77.6 97.8 -70.3 -24.6 12.1 54.9 -27.5 86 104 P E S < S- 0 0 17 -3,-1.9 2,-0.6 -19,-0.1 -26,-0.0 -0.427 75.3-133.1 -66.0 151.9 14.0 53.7 -24.4 87 105 P V - 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