==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-FEB-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 17-DEC-07 2VK5 . COMPND 2 MOLECULE: EXO-ALPHA-SIALIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM PERFRINGENS; . AUTHOR S.L.NEWSTEAD,J.A.POTTER,J.C.WILSON,G.XU,C.H.CHIEN,A.G.WATTS, . 448 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17636.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 272 60.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 3 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 169 37.7 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 . 13 2.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.9 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 . 0 0.0 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 . 39 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 7 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 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 2 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 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 2 6 5 5 3 1 3 3 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 3 3 0 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 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 1243 A V > 0 0 123 0, 0.0 3,-2.2 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 153.3 91.4 -31.1 3.5 2 1244 A E T 3 + 0 0 186 1,-0.3 3,-0.1 442,-0.0 0, 0.0 -0.362 360.0 16.5 -60.0 130.1 90.9 -33.2 6.7 3 1245 A G T 3 S+ 0 0 49 1,-0.3 -1,-0.3 -2,-0.1 442,-0.2 0.252 91.0 136.1 90.0 -12.8 90.3 -30.9 9.7 4 1246 A A < - 0 0 33 -3,-2.2 2,-0.5 440,-0.2 -1,-0.3 -0.464 40.2-154.1 -66.4 143.0 89.4 -27.9 7.6 5 1247 A V + 0 0 48 -2,-0.1 437,-1.9 -3,-0.1 2,-0.2 -0.989 32.5 148.2-122.7 127.0 86.4 -25.9 8.8 6 1248 A K B -A 441 0A 81 -2,-0.5 435,-0.2 435,-0.2 -2,-0.0 -0.761 39.0-143.5-147.0 98.0 84.1 -23.8 6.6 7 1249 A T - 0 0 56 433,-2.5 3,-0.1 -2,-0.2 -2,-0.0 -0.246 24.6 -99.0 -68.8 153.1 80.6 -23.9 8.0 8 1250 A E - 0 0 159 1,-0.1 -1,-0.1 431,-0.1 430,-0.1 -0.516 56.6 -91.7 -63.5 137.7 77.6 -23.9 5.8 9 1251 A P - 0 0 62 0, 0.0 2,-0.4 0, 0.0 430,-0.2 -0.209 37.2-156.1 -58.9 140.8 76.2 -20.4 5.7 10 1252 A V E -B 438 0A 72 428,-1.9 428,-2.5 -3,-0.1 2,-1.6 -0.937 21.0-126.1-111.1 136.7 73.5 -19.4 8.2 11 1253 A D E +B 437 0A 82 -2,-0.4 426,-0.2 426,-0.2 3,-0.1 -0.632 32.3 177.1 -81.2 85.5 71.2 -16.5 7.3 12 1254 A L E S+ 0 0 2 -2,-1.6 2,-0.3 424,-1.4 -1,-0.2 0.832 74.8 20.5 -64.9 -33.3 71.9 -14.5 10.4 13 1255 A F E S+B 436 0A 0 423,-1.3 423,-2.6 -3,-0.2 -1,-0.2 -0.976 80.9 152.9-129.6 150.6 69.6 -11.7 9.2 14 1256 A H > - 0 0 61 -2,-0.3 3,-2.3 421,-0.2 6,-0.3 -0.972 53.4 -59.6-167.1 161.7 67.0 -12.3 6.5 15 1257 A P T 3 S+ 0 0 51 0, 0.0 6,-0.3 0, 0.0 3,-0.1 -0.244 123.2 23.5 -54.7 131.6 63.6 -11.0 5.3 16 1258 A G T > S+ 0 0 53 4,-2.5 3,-2.2 1,-0.4 2,-0.2 0.080 84.7 129.7 97.3 -22.6 61.0 -11.3 8.1 17 1259 A F G X S- 0 0 19 -3,-2.3 3,-2.0 3,-0.4 -1,-0.4 -0.509 93.5 -4.4 -64.6 129.2 63.6 -11.3 11.0 18 1260 A L G 3 S- 0 0 54 1,-0.3 -1,-0.3 -2,-0.2 3,-0.1 0.769 127.7 -72.6 53.3 27.5 62.4 -8.7 13.5 19 1261 A N G < S+ 0 0 141 -3,-2.2 2,-0.5 1,-0.2 -1,-0.3 0.808 98.3 138.7 58.6 32.3 59.7 -7.9 10.9 20 1262 A S < - 0 0 1 -3,-2.0 -4,-2.5 -6,-0.3 -3,-0.4 -0.930 45.0-157.1-106.4 130.5 62.2 -6.2 8.6 21 1263 A S S S+ 0 0 51 -2,-0.5 2,-0.3 23,-0.3 23,-0.2 0.780 75.9 27.6 -72.8 -25.9 61.9 -7.0 4.8 22 1264 A N E -E 43 0B 19 21,-1.2 21,-1.4 24,-0.2 2,-0.3 -0.931 59.5-169.3-140.7 160.1 65.5 -6.1 4.1 23 1265 A Y E +E 42 0B 0 410,-1.9 2,-0.3 -2,-0.3 19,-0.2 -0.989 12.6 159.9-147.8 144.9 69.0 -6.0 5.7 24 1266 A R E +E 41 0B 41 17,-1.7 17,-3.0 -2,-0.3 62,-0.2 -0.979 41.5 48.6-154.6 164.2 72.4 -4.6 4.8 25 1267 A I E - 0 0 2 -2,-0.3 62,-0.4 15,-0.2 -1,-0.2 0.997 64.1-146.0 77.3 74.8 75.7 -3.5 6.2 26 1268 A P E - 0 0 0 0, 0.0 2,-0.3 0, 0.0 14,-0.2 -0.419 18.5-178.5 -77.2 146.1 77.2 -6.1 8.5 27 1269 A A E -E 39 0B 0 12,-2.1 12,-2.1 -2,-0.1 2,-0.3 -0.991 6.0-177.5-136.2 140.6 79.3 -5.6 11.6 28 1270 A L E +E 38 0B 0 -2,-0.3 2,-0.3 388,-0.3 10,-0.2 -0.995 6.4 165.9-146.0 132.2 80.7 -8.5 13.7 29 1271 A F E -E 37 0B 12 8,-2.2 8,-2.9 -2,-0.3 2,-0.5 -0.997 28.3-140.6-152.4 137.6 82.7 -8.4 16.9 30 1272 A K E -E 36 0B 53 -2,-0.3 6,-0.2 6,-0.2 388,-0.1 -0.898 27.7-139.4-100.4 124.3 83.9 -10.7 19.7 31 1273 A T > - 0 0 0 4,-3.0 3,-1.9 -2,-0.5 62,-0.0 -0.265 27.8-103.3 -75.5 165.6 83.8 -9.1 23.1 32 1274 A K T 3 S+ 0 0 93 1,-0.3 -1,-0.1 2,-0.1 61,-0.0 0.840 124.4 57.3 -60.7 -28.7 86.5 -9.7 25.7 33 1275 A E T 3 S- 0 0 128 2,-0.1 -1,-0.3 63,-0.1 -2,-0.0 0.568 123.9-105.4 -77.2 -9.0 84.0 -12.1 27.4 34 1276 A G S < S+ 0 0 14 -3,-1.9 31,-0.4 1,-0.3 2,-0.2 0.484 73.0 139.9 100.9 3.4 83.8 -14.2 24.3 35 1277 A T - 0 0 6 29,-0.1 -4,-3.0 30,-0.1 2,-0.5 -0.600 47.0-135.2 -80.2 140.7 80.3 -13.1 23.1 36 1278 A L E -EF 30 62B 1 26,-2.7 26,-2.3 -2,-0.2 2,-0.5 -0.849 18.4-166.2 -92.0 133.6 79.8 -12.5 19.4 37 1279 A I E -EF 29 61B 0 -8,-2.9 -8,-2.2 -2,-0.5 2,-0.5 -0.978 3.3-172.0-116.5 128.0 77.8 -9.3 18.6 38 1280 A A E -EF 28 60B 0 22,-2.8 22,-2.5 -2,-0.5 2,-0.3 -0.987 5.2-175.2-118.2 127.4 76.4 -8.9 15.0 39 1281 A S E +EF 27 59B 0 -12,-2.1 -12,-2.1 -2,-0.5 2,-0.3 -0.838 8.7 162.0-121.5 163.1 74.9 -5.6 14.0 40 1282 A I E - F 0 58B 0 18,-1.8 18,-2.5 -2,-0.3 2,-0.6 -0.980 42.6 -92.5-166.1 160.4 73.1 -4.6 10.8 41 1283 A D E -EF 24 57B 0 -17,-3.0 -17,-1.7 -2,-0.3 2,-1.0 -0.834 28.2-150.7 -86.7 121.4 70.8 -2.1 9.2 42 1284 A A E -EF 23 56B 0 14,-3.0 14,-2.4 -2,-0.6 2,-0.8 -0.833 16.4-163.2 -87.4 97.9 67.2 -3.3 9.3 43 1285 A R E > -EF 22 55B 5 -21,-1.4 -21,-1.2 -2,-1.0 3,-0.7 -0.784 5.5-170.3 -92.5 106.7 66.0 -1.6 6.1 44 1286 A R T 3 S+ 0 0 55 10,-2.2 -23,-0.3 -2,-0.8 -1,-0.1 0.669 74.7 37.2 -81.7 -19.3 62.2 -1.6 6.4 45 1287 A H T 3 S- 0 0 126 1,-0.5 -1,-0.2 9,-0.2 3,-0.2 -0.166 125.6 -56.2-122.7 39.1 61.1 -0.5 2.9 46 1288 A G S < S- 0 0 21 -3,-0.7 -1,-0.5 1,-0.1 -24,-0.2 -0.631 70.5 -67.9 113.9-178.1 63.6 -2.1 0.5 47 1289 A G S S+ 0 0 21 -2,-0.2 -1,-0.1 -3,-0.1 6,-0.1 0.533 84.9 124.4 -91.7 -2.6 67.4 -2.1 0.3 48 1290 A A - 0 0 48 -3,-0.2 -3,-0.2 4,-0.2 2,-0.0 -0.160 61.3-112.3 -62.8 155.0 67.8 1.6 -0.8 49 1291 A D > - 0 0 76 1,-0.2 3,-1.8 4,-0.1 -1,-0.1 -0.289 55.0 -48.6 -73.6 156.9 69.9 4.0 1.1 50 1292 A A T 3 S+ 0 0 7 1,-0.3 61,-0.5 2,-0.1 -1,-0.2 -0.383 119.6 37.3 -51.6 143.2 68.6 7.0 3.1 51 1293 A P T 3 S+ 0 0 30 0, 0.0 2,-1.2 0, 0.0 57,-0.3 -0.980 114.1 60.0 -88.2 3.6 66.7 9.1 2.4 52 1294 A N S < S+ 0 0 112 -3,-1.8 2,-0.3 56,-0.1 -4,-0.2 -0.260 108.6 34.3 -90.5 48.9 64.6 6.6 0.4 53 1295 A N S S- 0 0 0 -2,-1.2 2,-0.4 28,-0.3 -4,-0.1 -0.971 75.4-113.3-170.5-178.9 63.9 4.3 3.3 54 1296 A D - 0 0 23 -2,-0.3 -10,-2.2 -8,-0.1 2,-0.4 -0.953 42.1-175.0-135.3 108.5 63.2 3.9 7.0 55 1297 A I E -F 43 0B 0 -2,-0.4 29,-2.0 -12,-0.2 23,-0.4 -0.943 9.3-175.9-121.7 132.4 66.2 2.1 8.5 56 1298 A D E -F 42 0B 4 -14,-2.4 -14,-3.0 -2,-0.4 2,-0.5 -0.775 29.7-109.5-116.5 162.8 66.7 0.9 12.1 57 1299 A T E -FG 41 76B 0 19,-2.2 18,-2.4 -2,-0.3 19,-1.0 -0.861 33.6-169.8 -98.3 128.2 69.7 -0.7 13.8 58 1300 A A E -FG 40 74B 0 -18,-2.5 -18,-1.8 -2,-0.5 2,-0.4 -0.874 2.4-166.3-116.3 153.2 69.4 -4.4 14.8 59 1301 A V E -FG 39 73B 0 14,-2.3 14,-1.7 -2,-0.3 2,-0.3 -0.998 6.0-172.4-137.1 137.7 71.7 -6.6 16.9 60 1302 A R E -F 38 0B 27 -22,-2.5 -22,-2.8 -2,-0.4 2,-0.3 -0.945 11.8-155.8-123.6 151.0 72.0 -10.3 17.5 61 1303 A R E -F 37 0B 16 -2,-0.3 9,-2.6 -24,-0.2 2,-0.4 -0.949 8.3-163.8-124.3 149.8 74.3 -12.0 20.1 62 1304 A S E -F 36 0B 1 -26,-2.3 -26,-2.7 -2,-0.3 3,-0.4 -0.986 8.0-178.4-130.6 124.0 75.9 -15.4 20.5 63 1305 A E S S+ 0 0 132 -2,-0.4 6,-0.1 5,-0.2 -1,-0.1 0.366 79.6 61.0 -95.3 1.5 77.2 -16.7 23.8 64 1306 A D S > S- 0 0 47 4,-0.5 3,-0.7 -28,-0.1 -1,-0.2 -0.074 123.8 -84.2-123.4 34.1 78.5 -20.0 22.4 65 1307 A G T 3 S- 0 0 27 -3,-0.4 -2,-0.1 -31,-0.4 356,-0.1 0.733 87.4 -53.5 80.1 19.6 81.0 -18.9 19.8 66 1308 A G T 3 S+ 0 0 9 2,-0.4 -1,-0.2 -30,-0.1 3,-0.1 0.465 109.2 114.4 91.5 3.5 78.5 -18.4 16.9 67 1309 A K S < S+ 0 0 162 -3,-0.7 2,-0.3 1,-0.2 -2,-0.1 0.888 86.7 13.3 -72.6 -39.6 76.8 -21.8 17.1 68 1310 A T S S- 0 0 88 0, 0.0 -4,-0.5 0, 0.0 -2,-0.4 -0.982 72.2-154.8-137.2 151.1 73.5 -20.3 18.2 69 1311 A W - 0 0 32 -2,-0.3 -7,-0.2 -7,-0.2 -9,-0.0 -0.888 18.2-113.0-127.7 154.5 72.2 -16.7 18.2 70 1312 A D - 0 0 51 -9,-2.6 -1,-0.1 -2,-0.3 3,-0.1 -0.008 41.2 -90.4 -77.5-177.1 69.5 -14.9 20.2 71 1313 A E - 0 0 143 1,-0.2 -53,-0.2 -11,-0.1 -1,-0.1 0.487 64.5-125.8 -79.2 -1.9 66.2 -13.5 19.0 72 1314 A G - 0 0 18 -11,-0.1 2,-0.3 1,-0.1 -12,-0.2 0.104 19.7-138.2 85.0 161.5 67.7 -10.1 18.1 73 1315 A Q E -G 59 0B 54 -14,-1.7 -14,-2.3 -3,-0.1 2,-0.5 -0.981 13.3-123.3-153.5 154.9 66.6 -6.6 19.2 74 1316 A I E +G 58 0B 51 -2,-0.3 -16,-0.2 -16,-0.2 3,-0.1 -0.867 27.3 178.5 -92.8 126.8 66.2 -3.2 17.6 75 1317 A I E + 0 0 28 -18,-2.4 2,-0.3 -2,-0.5 -17,-0.1 0.585 66.9 29.6-111.5 -13.3 68.4 -0.7 19.4 76 1318 A M E +G 57 0B 2 -19,-1.0 -19,-2.2 127,-0.1 -1,-0.3 -0.957 61.7 161.3-146.4 130.7 67.8 2.5 17.5 77 1319 A D - 0 0 91 -2,-0.3 -21,-0.1 -21,-0.2 6,-0.1 -0.876 12.6-171.8-151.9 107.1 64.6 3.4 15.6 78 1320 A Y - 0 0 5 4,-0.4 3,-0.3 -23,-0.4 4,-0.1 -0.693 26.5-110.0 -99.5 155.0 63.6 7.0 14.6 79 1321 A P S > S+ 0 0 50 0, 0.0 3,-1.6 0, 0.0 28,-0.2 -0.352 79.4 16.9 -82.6 164.4 60.2 7.9 13.2 80 1322 A D T 3 S- 0 0 65 1,-0.3 97,-0.2 96,-0.1 3,-0.1 0.816 129.7 -44.1 57.6 44.2 59.0 8.9 9.8 81 1323 A K T 3 S+ 0 0 90 -3,-0.3 27,-0.6 1,-0.3 2,-0.5 0.654 93.7 139.3 73.2 15.2 61.9 7.9 7.5 82 1324 A S < - 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