==== 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 2VK7 . 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, . 896 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 34139.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 543 60.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 340 37.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 26 2.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 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 . 72 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 72 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 15 1.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 3 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 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 3 12 10 9 4 5 6 5 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 0 6 6 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 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 0 121 0, 0.0 3,-2.2 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 164.8 -13.3 -9.0 2.0 2 1244 A E T 3 + 0 0 194 1,-0.3 3,-0.1 442,-0.0 0, 0.0 -0.349 360.0 14.2 -61.0 130.7 -15.6 -8.8 4.9 3 1245 A G T 3 S+ 0 0 46 1,-0.3 -1,-0.3 -2,-0.1 442,-0.2 0.333 90.9 141.3 83.9 -7.1 -13.7 -7.9 8.1 4 1246 A A < - 0 0 33 -3,-2.2 2,-0.5 440,-0.2 -1,-0.3 -0.471 35.1-160.4 -66.4 136.2 -10.6 -6.9 6.1 5 1247 A V + 0 0 52 -2,-0.2 437,-1.9 -3,-0.1 2,-0.3 -0.988 27.8 151.1-122.6 122.5 -8.9 -3.8 7.6 6 1248 A K B -A 441 0A 72 -2,-0.5 435,-0.2 435,-0.2 -2,-0.0 -0.870 37.3-140.5-142.9 109.0 -6.4 -1.6 5.7 7 1249 A T - 0 0 37 433,-2.5 3,-0.1 -2,-0.3 -2,-0.0 -0.320 25.8 -97.8 -68.1 154.6 -6.5 1.9 7.0 8 1250 A E - 0 0 156 1,-0.1 -1,-0.1 431,-0.1 430,-0.1 -0.535 55.6 -94.0 -68.6 136.5 -6.3 4.9 4.7 9 1251 A P - 0 0 58 0, 0.0 2,-0.4 0, 0.0 430,-0.2 -0.188 37.4-156.8 -58.3 140.5 -2.7 6.1 4.6 10 1252 A V E -B 438 0A 71 428,-1.9 428,-2.5 -3,-0.1 2,-1.5 -0.950 21.6-123.5-114.8 140.1 -1.7 8.9 7.0 11 1253 A D E +B 437 0A 80 -2,-0.4 426,-0.2 426,-0.2 3,-0.1 -0.639 32.6 176.4 -79.8 90.2 1.2 11.1 6.3 12 1254 A L E S+ 0 0 2 -2,-1.5 2,-0.3 424,-1.5 -1,-0.2 0.833 75.3 19.9 -70.4 -31.3 3.2 10.5 9.5 13 1255 A F E S+B 436 0A 0 423,-1.3 423,-2.6 -3,-0.2 -1,-0.2 -0.980 79.8 151.2-129.7 152.5 6.0 12.7 8.2 14 1256 A H > - 0 0 61 -2,-0.3 3,-2.4 421,-0.2 6,-0.3 -0.974 53.6 -59.4-169.7 161.3 5.6 15.2 5.4 15 1257 A P T 3 S+ 0 0 44 0, 0.0 6,-0.3 0, 0.0 3,-0.1 -0.251 123.0 24.3 -53.8 134.7 7.1 18.6 4.2 16 1258 A G T > S+ 0 0 47 4,-2.3 3,-2.3 1,-0.3 2,-0.2 0.087 85.2 128.7 96.7 -24.7 6.7 21.2 6.9 17 1259 A F G X S- 0 0 26 -3,-2.4 3,-2.1 3,-0.4 -1,-0.3 -0.527 94.6 -5.3 -65.6 126.9 6.5 18.7 9.8 18 1260 A L G 3 S- 0 0 49 1,-0.3 -1,-0.3 -2,-0.2 3,-0.1 0.764 126.6 -74.0 57.7 24.5 9.1 19.9 12.4 19 1261 A N G < S+ 0 0 144 -3,-2.3 2,-0.5 1,-0.2 -1,-0.3 0.780 96.9 140.6 56.0 32.4 10.0 22.5 9.7 20 1262 A S < - 0 0 0 -3,-2.1 -4,-2.3 -6,-0.3 -3,-0.4 -0.906 45.2-154.9-102.9 132.0 11.7 19.9 7.6 21 1263 A S S S+ 0 0 49 -2,-0.5 2,-0.3 23,-0.3 23,-0.2 0.781 76.2 24.1 -73.1 -26.7 11.2 20.1 3.8 22 1264 A N E -E 43 0B 16 21,-1.2 21,-1.5 24,-0.2 2,-0.3 -0.940 59.7-166.1-141.6 161.5 11.9 16.4 3.2 23 1265 A Y E +E 42 0B 0 410,-1.8 2,-0.3 -2,-0.3 19,-0.2 -0.994 14.3 159.3-146.1 146.3 11.8 13.0 5.0 24 1266 A R E +E 41 0B 25 17,-1.7 17,-3.1 -2,-0.3 62,-0.2 -0.980 41.1 48.2-156.0 163.3 13.2 9.6 4.2 25 1267 A I E - 0 0 1 -2,-0.3 62,-0.4 15,-0.2 -1,-0.2 0.998 63.5-146.1 76.5 74.1 14.1 6.2 5.7 26 1268 A P E - 0 0 0 0, 0.0 2,-0.4 0, 0.0 14,-0.2 -0.432 18.4-178.6 -75.9 145.7 11.4 4.9 8.0 27 1269 A A E -E 39 0B 0 12,-2.2 12,-2.2 -2,-0.2 2,-0.4 -0.994 7.7-178.2-135.1 140.6 11.9 2.9 11.2 28 1270 A L E +E 38 0B 0 -2,-0.4 2,-0.3 388,-0.2 10,-0.2 -0.991 5.9 165.4-146.8 133.1 8.9 1.6 13.2 29 1271 A F E -E 37 0B 12 8,-2.2 8,-3.0 -2,-0.4 2,-0.5 -0.998 29.3-138.8-152.7 139.8 8.8 -0.3 16.5 30 1272 A K E -E 36 0B 60 -2,-0.3 6,-0.2 6,-0.2 388,-0.1 -0.886 29.6-141.5-100.2 125.2 6.4 -1.3 19.2 31 1273 A T > - 0 0 1 4,-3.0 3,-2.1 -2,-0.5 62,-0.0 -0.245 28.3 -99.5 -81.9 171.3 7.9 -1.1 22.7 32 1274 A K T 3 S+ 0 0 97 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.805 126.0 55.3 -57.9 -31.8 7.3 -3.5 25.6 33 1275 A E T 3 S- 0 0 129 63,-0.1 -1,-0.3 2,-0.1 -2,-0.0 0.479 123.3-107.3 -77.9 -7.5 4.7 -0.9 27.0 34 1276 A G S < S+ 0 0 16 -3,-2.1 31,-0.4 1,-0.3 2,-0.2 0.528 72.8 141.6 90.6 8.1 2.9 -1.0 23.7 35 1277 A T - 0 0 8 29,-0.1 -4,-3.0 30,-0.1 2,-0.5 -0.592 46.9-133.3 -79.2 142.6 4.0 2.4 22.4 36 1278 A L E -EF 30 62B 1 26,-2.6 26,-2.3 -2,-0.2 2,-0.5 -0.859 18.7-166.3 -93.2 133.4 4.8 2.9 18.7 37 1279 A I E -EF 29 61B 0 -8,-3.0 -8,-2.2 -2,-0.5 2,-0.5 -0.984 3.5-172.2-117.5 129.5 7.9 4.7 18.0 38 1280 A A E -EF 28 60B 0 22,-2.8 22,-2.5 -2,-0.5 2,-0.3 -0.986 5.2-174.9-118.1 126.7 8.6 5.9 14.4 39 1281 A S E +EF 27 59B 0 -12,-2.2 -12,-2.2 -2,-0.5 2,-0.3 -0.828 9.1 162.9-118.4 161.3 11.9 7.4 13.5 40 1282 A I E - F 0 58B 0 18,-1.7 18,-2.4 -2,-0.3 2,-0.6 -0.980 42.4 -93.6-165.9 158.6 13.0 9.0 10.3 41 1283 A D E -EF 24 57B 0 -17,-3.1 -17,-1.7 -2,-0.3 2,-1.0 -0.811 28.0-150.8 -84.6 123.6 15.6 11.2 8.6 42 1284 A A E -EF 23 56B 0 14,-3.2 14,-2.4 -2,-0.6 2,-0.8 -0.851 16.2-160.7 -90.4 94.9 14.5 14.9 8.5 43 1285 A R E > -EF 22 55B 0 -21,-1.5 -21,-1.2 -2,-1.0 3,-0.5 -0.800 6.7-170.0 -87.0 108.1 16.3 15.8 5.4 44 1286 A R T 3 S+ 0 0 58 10,-2.3 -23,-0.3 -2,-0.8 -1,-0.1 0.637 74.1 37.3 -81.8 -20.7 16.5 19.6 5.6 45 1287 A H T 3 S- 0 0 131 1,-0.4 2,-0.3 9,-0.2 -1,-0.2 0.324 124.6 -57.3-118.9 16.7 17.8 20.6 2.2 46 1288 A G S < S- 0 0 21 -3,-0.5 -1,-0.4 8,-0.1 -24,-0.2 -0.901 71.3 -65.4 132.1-170.0 16.1 18.3 -0.2 47 1289 A G S S+ 0 0 21 -2,-0.3 6,-0.1 -3,-0.1 -1,-0.1 0.521 84.4 122.2 -92.6 -9.7 16.0 14.5 -0.6 48 1290 A A - 0 0 49 4,-0.3 -3,-0.1 1,-0.1 -2,-0.1 -0.179 62.3-113.1 -65.6 151.0 19.6 13.8 -1.4 49 1291 A D > - 0 0 84 1,-0.1 3,-1.8 4,-0.1 -1,-0.1 -0.335 56.9 -47.1 -67.9 159.0 21.8 11.5 0.6 50 1292 A A T 3 S+ 0 0 10 1,-0.3 61,-0.5 2,-0.2 -1,-0.1 -0.318 120.9 37.0 -49.0 142.0 24.8 12.8 2.6 51 1293 A P T 3 S+ 0 0 36 0, 0.0 2,-1.2 0, 0.0 57,-0.3 -0.988 114.6 59.4 -89.3 3.2 27.0 14.6 1.8 52 1294 A N S < S+ 0 0 114 -3,-1.8 2,-0.3 56,-0.1 -4,-0.3 -0.236 108.9 34.3 -90.2 51.0 24.6 16.7 -0.3 53 1295 A N S S- 0 0 2 -2,-1.2 2,-0.4 28,-0.3 -4,-0.1 -0.964 75.1-113.4-172.9-177.8 22.3 17.6 2.6 54 1296 A D - 0 0 22 -2,-0.3 -10,-2.3 -8,-0.1 2,-0.4 -0.931 41.5-172.9-137.7 108.0 21.9 18.4 6.3 55 1297 A I E -F 43 0B 0 -2,-0.4 29,-2.0 -12,-0.2 23,-0.4 -0.912 10.1-175.7-119.5 131.8 20.0 15.5 7.9 56 1298 A D E -F 42 0B 4 -14,-2.4 -14,-3.2 -2,-0.4 2,-0.5 -0.754 29.1-112.4-114.3 161.9 18.6 15.3 11.4 57 1299 A T E -FG 41 76B 0 19,-2.2 18,-2.6 -2,-0.3 19,-1.0 -0.891 32.8-170.3 -99.4 128.9 16.9 12.4 13.2 58 1300 A A E -FG 40 74B 0 -18,-2.4 -18,-1.7 -2,-0.5 2,-0.4 -0.862 3.0-166.2-115.4 152.7 13.2 12.8 14.1 59 1301 A V E -FG 39 73B 0 14,-2.2 14,-1.8 -2,-0.3 2,-0.3 -0.999 5.8-171.8-137.6 136.4 10.9 10.6 16.2 60 1302 A R E -F 38 0B 32 -22,-2.5 -22,-2.8 -2,-0.4 2,-0.4 -0.958 11.7-155.0-120.4 152.4 7.1 10.5 16.8 61 1303 A R E -F 37 0B 17 -2,-0.3 9,-2.6 -24,-0.2 2,-0.4 -0.934 5.6-162.3-123.7 147.4 5.4 8.3 19.4 62 1304 A S E -F 36 0B 2 -26,-2.3 -26,-2.6 -2,-0.4 3,-0.3 -0.996 9.1-177.4-127.4 131.0 1.9 6.9 19.6 63 1305 A E S S+ 0 0 130 -2,-0.4 6,-0.1 5,-0.3 -1,-0.1 0.298 79.2 59.8-102.4 6.1 0.3 5.7 22.8 64 1306 A D S > S- 0 0 73 4,-0.5 3,-0.7 -28,-0.1 -1,-0.2 -0.121 124.0 -83.4-128.5 33.6 -3.0 4.4 21.3 65 1307 A G T 3 S- 0 0 25 -31,-0.4 356,-0.1 -3,-0.3 -2,-0.1 0.771 88.4 -52.1 76.4 26.5 -1.8 1.8 18.8 66 1308 A G T 3 S+ 0 0 6 2,-0.4 -1,-0.2 -30,-0.1 3,-0.1 0.486 109.2 113.3 89.7 5.0 -1.0 4.2 16.0 67 1309 A K S < S+ 0 0 127 -3,-0.7 2,-0.3 1,-0.2 -2,-0.1 0.878 86.9 15.4 -76.7 -35.1 -4.4 6.0 15.9 68 1310 A T S S- 0 0 89 0, 0.0 -4,-0.5 0, 0.0 -2,-0.4 -0.983 72.1-156.9-137.4 152.0 -2.8 9.3 17.0 69 1311 A W - 0 0 36 -2,-0.3 -7,-0.2 -7,-0.2 -9,-0.0 -0.907 19.4-110.2-131.5 152.9 0.7 10.5 17.2 70 1312 A D - 0 0 54 -9,-2.6 -1,-0.1 -2,-0.3 3,-0.1 0.005 41.7 -92.6 -74.2-178.0 2.6 13.1 19.2 71 1313 A E - 0 0 163 1,-0.2 -53,-0.2 -11,-0.1 -1,-0.1 0.491 64.9-126.4 -79.7 -1.8 4.1 16.4 17.9 72 1314 A G - 0 0 19 -11,-0.1 2,-0.3 1,-0.1 -12,-0.2 0.148 18.4-134.5 82.6 161.1 7.5 14.8 17.2 73 1315 A Q E -G 59 0B 59 -14,-1.8 -14,-2.2 -3,-0.1 2,-0.6 -0.982 12.4-125.2-153.2 147.8 11.0 15.8 18.3 74 1316 A I E +G 58 0B 52 -2,-0.3 -16,-0.3 -16,-0.2 3,-0.1 -0.847 28.3 178.0 -87.9 125.8 14.4 16.1 16.7 75 1317 A I E + 0 0 19 -18,-2.6 2,-0.3 -2,-0.6 -17,-0.1 0.608 65.4 29.7-111.0 -14.5 16.8 14.0 18.7 76 1318 A M E +G 57 0B 2 -19,-1.0 -19,-2.2 127,-0.1 2,-0.3 -0.961 61.6 163.5-143.6 131.5 20.1 14.4 16.8 77 1319 A D - 0 0 93 -2,-0.3 -21,-0.1 -21,-0.2 6,-0.1 -0.900 11.5-172.1-151.0 110.7 21.1 17.5 14.9 78 1320 A Y - 0 0 5 4,-0.4 3,-0.3 -23,-0.4 6,-0.1 -0.748 26.9-111.3-101.1 153.6 24.7 18.2 13.8 79 1321 A P S > S+ 0 0 48 0, 0.0 3,-1.6 0, 0.0 28,-0.2 -0.343 78.5 15.9 -82.5 163.0 25.7 21.5 12.3 80 1322 A D T 3 S- 0 0 63 1,-0.3 97,-0.2 96,-0.1 3,-0.1 0.806 130.0 -43.2 55.9 49.6 26.8 22.6 8.9 81 1323 A K T 3 S+ 0 0 88 -3,-0.3 27,-0.6 1,-0.3 2,-0.4 0.622 94.5 138.3 68.1 17.2 25.9 19.7 6.6 82 1324 A S < - 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