==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 17-DEC-07 2VK6 . 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) . 17639.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 275 61.4 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 . 170 37.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 14 3.1 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 . 0 0.0 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 2 2 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,-2.0 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 155.3 -31.2 32.0 5.9 2 1244 A E T 3 + 0 0 192 1,-0.3 3,-0.1 442,-0.0 0, 0.0 -0.425 360.0 19.6 -63.9 131.1 -33.2 28.7 6.3 3 1245 A G T 3 S+ 0 0 50 1,-0.3 -1,-0.3 -2,-0.1 442,-0.2 0.083 91.3 130.6 96.9 -21.8 -30.8 25.8 6.6 4 1246 A A < - 0 0 28 -3,-2.0 2,-0.5 440,-0.2 -1,-0.3 -0.358 42.1-156.9 -66.5 144.1 -27.8 27.9 7.6 5 1247 A V + 0 0 48 -3,-0.1 437,-2.0 -2,-0.1 2,-0.2 -0.987 30.4 150.4-128.4 126.2 -26.0 26.6 10.6 6 1248 A K B -A 441 0A 76 -2,-0.5 435,-0.2 435,-0.2 -2,-0.0 -0.781 38.0-141.3-145.3 106.2 -23.8 28.6 12.9 7 1249 A T - 0 0 38 433,-2.7 3,-0.1 -2,-0.2 -2,-0.0 -0.218 25.9 -98.7 -69.5 153.8 -23.9 27.1 16.4 8 1250 A E - 0 0 160 1,-0.1 -1,-0.1 431,-0.1 430,-0.1 -0.582 56.4 -92.9 -67.8 137.6 -23.9 29.4 19.5 9 1251 A P - 0 0 60 0, 0.0 2,-0.4 0, 0.0 430,-0.2 -0.186 37.1-155.2 -58.3 139.6 -20.4 29.5 20.8 10 1252 A V E -B 438 0A 71 428,-1.9 428,-2.6 -3,-0.1 2,-1.5 -0.935 22.0-123.0-107.1 136.3 -19.3 27.0 23.5 11 1253 A D E +B 437 0A 83 -2,-0.4 426,-0.2 426,-0.2 3,-0.1 -0.644 33.8 177.3 -78.2 90.1 -16.5 27.9 25.9 12 1254 A L E S+ 0 0 2 -2,-1.5 2,-0.4 424,-1.4 -1,-0.2 0.813 74.4 18.4 -69.0 -31.9 -14.3 24.9 25.1 13 1255 A F E S+B 436 0A 0 423,-1.2 423,-2.6 -3,-0.2 -1,-0.2 -0.977 81.3 154.2-133.6 147.9 -11.6 26.1 27.4 14 1256 A H > - 0 0 61 -2,-0.4 3,-2.5 421,-0.2 6,-0.3 -0.972 52.4 -60.6-166.0 159.6 -12.2 28.7 30.1 15 1257 A P T 3 S+ 0 0 50 0, 0.0 6,-0.3 0, 0.0 3,-0.1 -0.198 123.2 23.3 -52.7 134.4 -10.9 29.9 33.4 16 1258 A G T > S+ 0 0 47 4,-2.2 3,-2.3 1,-0.3 2,-0.2 0.066 84.8 128.3 94.5 -26.2 -11.1 27.1 35.9 17 1259 A F G X S- 0 0 19 -3,-2.5 3,-1.8 3,-0.3 -1,-0.3 -0.484 94.9 -3.8 -65.9 130.2 -11.1 24.3 33.3 18 1260 A L G 3 S- 0 0 50 1,-0.3 -1,-0.3 -2,-0.2 3,-0.1 0.751 127.0 -74.5 51.0 26.0 -8.4 21.8 34.5 19 1261 A N G < S+ 0 0 138 -3,-2.3 2,-0.5 1,-0.2 -1,-0.3 0.782 96.6 140.4 58.3 31.9 -7.8 24.5 37.2 20 1262 A S < - 0 0 1 -3,-1.8 -4,-2.2 -6,-0.3 -3,-0.3 -0.920 44.8-155.7-104.1 131.7 -6.1 26.8 34.7 21 1263 A S S S+ 0 0 52 -2,-0.5 2,-0.3 23,-0.3 23,-0.2 0.769 75.8 25.7 -73.6 -26.3 -6.8 30.5 35.1 22 1264 A N E -E 43 0B 20 21,-1.2 21,-1.4 24,-0.2 2,-0.3 -0.921 59.6-169.0-141.3 158.4 -6.0 31.4 31.4 23 1265 A Y E +E 42 0B 0 410,-1.9 2,-0.3 -2,-0.3 19,-0.2 -0.991 13.3 158.8-145.9 146.1 -6.0 29.7 28.0 24 1266 A R E +E 41 0B 26 17,-1.7 17,-3.0 -2,-0.3 62,-0.2 -0.973 40.7 49.7-158.0 164.1 -4.6 30.8 24.6 25 1267 A I E - 0 0 1 -2,-0.3 62,-0.4 15,-0.2 -1,-0.2 0.989 63.7-146.5 76.9 76.8 -3.5 29.4 21.2 26 1268 A P E - 0 0 0 0, 0.0 2,-0.4 0, 0.0 14,-0.2 -0.386 17.6-176.7 -77.1 144.5 -6.0 27.0 19.7 27 1269 A A E -E 39 0B 0 12,-2.2 12,-2.1 -2,-0.1 2,-0.4 -0.992 7.1-177.4-133.5 141.7 -5.3 24.0 17.6 28 1270 A L E +E 38 0B 0 -2,-0.4 2,-0.3 388,-0.2 10,-0.2 -0.992 6.6 165.0-146.3 128.1 -8.2 21.9 16.1 29 1271 A F E -E 37 0B 10 8,-2.3 8,-2.7 -2,-0.4 2,-0.5 -0.999 28.5-140.4-148.0 141.0 -8.0 18.8 14.0 30 1272 A K E -E 36 0B 55 -2,-0.3 6,-0.2 6,-0.2 61,-0.1 -0.915 29.7-140.7-101.6 123.0 -10.3 15.9 12.9 31 1273 A T > - 0 0 2 4,-3.0 3,-2.0 -2,-0.5 62,-0.0 -0.286 26.1-100.6 -75.8 169.9 -8.7 12.5 12.9 32 1274 A K T 3 S+ 0 0 97 1,-0.3 -1,-0.1 2,-0.1 61,-0.0 0.799 124.9 53.3 -55.9 -36.2 -9.0 9.7 10.4 33 1275 A E T 3 S- 0 0 142 63,-0.1 -1,-0.3 2,-0.1 -2,-0.0 0.438 124.1-103.9 -85.2 2.8 -11.4 7.9 12.7 34 1276 A G S < S+ 0 0 18 -3,-2.0 31,-0.4 1,-0.3 2,-0.2 0.504 73.4 140.7 93.6 3.7 -13.6 11.1 12.9 35 1277 A T - 0 0 7 29,-0.1 -4,-3.0 30,-0.1 2,-0.5 -0.593 46.9-135.2 -78.2 139.9 -12.6 12.3 16.4 36 1278 A L E -EF 30 62B 1 26,-2.9 26,-2.6 -2,-0.2 2,-0.5 -0.875 18.9-166.5 -93.9 131.7 -12.1 16.0 17.0 37 1279 A I E -EF 29 61B 0 -8,-2.7 -8,-2.3 -2,-0.5 2,-0.5 -0.978 3.6-172.6-114.1 129.0 -8.9 16.9 19.0 38 1280 A A E -EF 28 60B 0 22,-2.9 22,-2.7 -2,-0.5 2,-0.3 -0.990 4.5-174.6-121.2 128.2 -8.6 20.4 20.4 39 1281 A S E +EF 27 59B 0 -12,-2.1 -12,-2.2 -2,-0.5 2,-0.3 -0.830 8.5 163.4-121.0 161.3 -5.3 21.5 22.0 40 1282 A I E - F 0 58B 0 18,-1.8 18,-2.4 -2,-0.3 2,-0.6 -0.979 42.3 -94.6-164.3 158.3 -4.5 24.7 23.7 41 1283 A D E -EF 24 57B 0 -17,-3.0 -17,-1.7 -2,-0.3 2,-1.1 -0.842 28.5-149.6 -84.7 122.6 -2.0 26.4 26.1 42 1284 A A E -EF 23 56B 0 14,-3.1 14,-2.4 -2,-0.6 2,-0.8 -0.821 17.3-161.7 -86.6 100.8 -3.2 26.2 29.7 43 1285 A R E > -EF 22 55B 0 -21,-1.4 -21,-1.2 -2,-1.1 3,-0.6 -0.772 7.5-171.8 -93.4 111.5 -1.5 29.4 30.8 44 1286 A R T 3 S+ 0 0 74 10,-2.4 -23,-0.3 -2,-0.8 -1,-0.2 0.675 72.9 40.5 -89.6 -16.8 -1.4 29.1 34.6 45 1287 A H T 3 S- 0 0 121 1,-0.4 3,-0.3 9,-0.2 -1,-0.3 -0.407 124.5 -60.4-127.2 54.5 -0.3 32.6 35.7 46 1288 A G S < S- 0 0 24 -3,-0.6 -1,-0.4 1,-0.2 -24,-0.2 -0.498 74.1 -62.3 98.3-167.4 -2.2 35.0 33.5 47 1289 A G S S+ 0 0 22 -2,-0.2 -1,-0.2 -3,-0.1 6,-0.1 0.469 84.3 122.5-100.9 -1.1 -2.1 35.3 29.7 48 1290 A A - 0 0 46 4,-0.3 -3,-0.1 -3,-0.3 2,-0.0 -0.194 60.1-113.9 -68.2 156.7 1.5 36.3 29.0 49 1291 A D > - 0 0 85 1,-0.2 3,-1.4 4,-0.1 -1,-0.1 -0.249 58.9 -43.5 -71.1 165.5 3.9 34.5 26.7 50 1292 A A T 3 S+ 0 0 11 1,-0.3 61,-0.5 2,-0.1 -1,-0.2 -0.412 120.8 34.1 -59.1 145.7 7.0 32.8 28.1 51 1293 A P T 3 S+ 0 0 35 0, 0.0 2,-1.2 0, 0.0 57,-0.3 -0.986 114.6 60.3 -90.5 4.0 9.1 33.6 30.1 52 1294 A N S < S+ 0 0 113 -3,-1.4 -4,-0.3 56,-0.1 2,-0.3 -0.206 108.4 34.5 -87.4 46.4 6.4 35.5 32.1 53 1295 A N S S- 0 0 0 -2,-1.2 2,-0.4 28,-0.3 -6,-0.1 -0.980 74.3-114.1-169.7 179.4 4.3 32.4 32.8 54 1296 A D - 0 0 21 -2,-0.3 -10,-2.4 -8,-0.2 2,-0.4 -0.938 41.8-174.0-133.8 108.3 4.0 28.7 33.5 55 1297 A I E -F 43 0B 0 -2,-0.4 29,-2.0 -12,-0.2 23,-0.4 -0.911 10.2-177.1-118.9 131.7 2.3 27.2 30.5 56 1298 A D E -F 42 0B 2 -14,-2.4 -14,-3.1 -2,-0.4 2,-0.5 -0.781 29.3-112.7-115.9 162.5 1.2 23.5 30.1 57 1299 A T E -FG 41 76B 0 19,-2.2 18,-2.7 -2,-0.3 19,-1.1 -0.890 32.2-170.5-102.3 132.6 -0.5 21.9 27.1 58 1300 A A E -FG 40 74B 0 -18,-2.4 -18,-1.8 -2,-0.5 2,-0.4 -0.873 3.0-164.2-122.0 148.0 -4.1 20.7 27.4 59 1301 A V E -FG 39 73B 0 14,-2.3 14,-1.9 -2,-0.3 2,-0.3 -0.996 5.1-170.3-131.3 137.5 -6.2 18.5 25.0 60 1302 A R E -F 38 0B 30 -22,-2.7 -22,-2.9 -2,-0.4 2,-0.4 -0.942 11.5-155.0-119.7 150.7 -9.9 17.8 24.7 61 1303 A R E -F 37 0B 18 -2,-0.3 9,-2.7 -24,-0.2 2,-0.4 -0.954 7.5-164.6-122.4 145.4 -11.5 15.2 22.5 62 1304 A S E -F 36 0B 1 -26,-2.6 -26,-2.9 -2,-0.4 3,-0.3 -0.992 8.7-179.0-126.6 126.2 -15.0 14.9 20.9 63 1305 A E S S+ 0 0 132 -2,-0.4 6,-0.1 5,-0.3 -1,-0.1 0.272 79.6 60.7-100.0 8.7 -16.2 11.5 19.5 64 1306 A D S > S- 0 0 69 4,-0.5 3,-0.7 -28,-0.1 -1,-0.2 -0.072 123.5 -85.9-126.1 34.7 -19.6 12.9 18.3 65 1307 A G T 3 S- 0 0 30 -31,-0.4 356,-0.1 -3,-0.3 -2,-0.1 0.747 87.7 -51.7 72.8 25.9 -18.6 15.6 15.8 66 1308 A G T 3 S+ 0 0 7 2,-0.4 -1,-0.2 -30,-0.1 3,-0.1 0.456 110.2 110.8 94.8 2.7 -18.1 18.4 18.4 67 1309 A K S < S+ 0 0 131 -3,-0.7 2,-0.3 1,-0.2 -2,-0.1 0.844 87.4 18.5 -79.9 -37.6 -21.5 18.2 20.1 68 1310 A T S S- 0 0 88 0, 0.0 -4,-0.5 0, 0.0 -2,-0.4 -0.991 72.1-157.7-132.6 150.5 -19.9 16.9 23.3 69 1311 A W - 0 0 34 -2,-0.3 -7,-0.2 -7,-0.2 -9,-0.0 -0.918 18.8-111.7-128.1 153.7 -16.4 16.9 24.7 70 1312 A D - 0 0 52 -9,-2.7 -1,-0.1 -2,-0.3 3,-0.1 0.010 41.4 -95.0 -73.0 179.6 -14.4 15.0 27.2 71 1313 A E - 0 0 155 1,-0.1 -53,-0.2 -11,-0.1 -1,-0.1 0.454 64.5-124.9 -81.2 -2.5 -13.1 16.3 30.5 72 1314 A G - 0 0 20 -11,-0.1 2,-0.3 1,-0.1 -12,-0.2 0.223 19.5-133.8 84.1 158.0 -9.7 17.2 29.1 73 1315 A Q E -G 59 0B 59 -14,-1.9 -14,-2.3 -3,-0.1 2,-0.5 -0.992 12.7-124.6-148.2 148.8 -6.1 16.2 30.1 74 1316 A I E +G 58 0B 57 -2,-0.3 -16,-0.3 -16,-0.2 3,-0.1 -0.832 28.5 178.2 -89.7 125.6 -2.8 18.0 30.6 75 1317 A I E + 0 0 27 -18,-2.7 2,-0.3 -2,-0.5 -17,-0.1 0.600 64.9 29.1-110.6 -14.6 -0.3 16.3 28.3 76 1318 A M E +G 57 0B 3 -19,-1.1 -19,-2.2 8,-0.1 2,-0.3 -0.964 61.8 161.9-146.7 134.0 2.9 18.3 28.9 77 1319 A D - 0 0 87 -2,-0.3 -21,-0.1 -21,-0.2 6,-0.1 -0.931 11.4-173.0-153.9 115.1 3.8 20.1 32.1 78 1320 A Y - 0 0 4 4,-0.5 3,-0.3 -23,-0.4 6,-0.1 -0.816 27.4-111.2-108.9 157.2 7.3 21.3 33.1 79 1321 A P S > S+ 0 0 46 0, 0.0 3,-1.6 0, 0.0 28,-0.2 -0.353 79.4 20.0 -84.1 164.5 8.2 22.8 36.5 80 1322 A D T 3 S- 0 0 65 1,-0.3 97,-0.3 96,-0.1 3,-0.1 0.775 130.3 -46.6 57.1 45.2 9.2 26.2 37.8 81 1323 A K T 3 S+ 0 0 87 -3,-0.3 27,-0.5 1,-0.3 2,-0.5 0.666 93.5 141.5 70.5 15.1 8.0 28.4 34.9 82 1324 A S < - 0 0 0 -3,-1.6 -4,-0.5 25,-0.2 2,-0.3 -0.823 40.8-157.4 -77.4 130.6 9.5 26.3 32.2 83 1325 A S E -H 105 0C 1 22,-1.4 22,-2.8 -2,-0.5 2,-0.5 -0.901 30.5-150.4-120.0 149.7 6.7 26.5 29.5 84 1326 A V E +H 104 0C 0 -29,-2.0 2,-0.4 -2,-0.3 20,-0.2 -0.962 34.8 178.6-108.7 127.5 5.4 24.6 26.5 85 1327 A I E +H 103 0C 8 18,-2.9 18,-1.8 -2,-0.5 136,-0.3 -1.000 40.4 18.5-140.5 131.8 3.8 27.3 24.2 86 1328 A D E - 0 0 13 -2,-0.4 17,-0.7 16,-0.2 135,-0.2 0.960 66.0-156.8 77.5 95.4 2.2 27.1 20.8 87 1329 A T E -H 102 0C 0 -62,-0.4 137,-2.1 15,-0.2 2,-0.3 -0.629 10.4-168.7-102.7 158.9 0.9 23.7 19.6 88 1330 A T E -Hi 101 224C 0 13,-1.8 13,-2.1 135,-0.3 2,-0.4 -0.995 8.6-149.3-142.5 148.5 0.1 22.2 16.3 89 1331 A L E +Hi 100 225C 0 135,-1.7 137,-2.2 -2,-0.3 2,-0.3 -0.933 23.2 152.4-120.2 144.1 -1.7 19.0 15.3 90 1332 A I E -H 99 0C 6 9,-2.1 9,-3.4 -2,-0.4 2,-0.4 -0.973 23.3-148.7-160.3 150.2 -1.3 16.7 12.3 91 1333 A Q E -H 98 0C 23 -2,-0.3 2,-0.8 7,-0.2 7,-0.2 -0.940 18.1-128.0-122.4 147.5 -1.9 12.9 11.6 92 1334 A D >> - 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