==== 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 13-JUN-08 2VVZ . COMPND 2 MOLECULE: SIALIDASE A; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE; . AUTHOR G.XU,X.LI,P.W.ANDREW,G.L.TAYLOR . 940 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 36294.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 541 57.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 0.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 313 33.3 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 . 18 1.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 9 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 78 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 64 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 19 2.0 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 4 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 . 7 13 11 7 6 2 6 6 1 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 . 5 1 6 7 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 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 1 322 A A 0 0 89 0, 0.0 463,-1.3 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 159.2 18.0 40.7 36.7 2 323 A L B -A 463 0A 45 461,-0.2 461,-0.2 465,-0.1 2,-0.1 -0.995 360.0-119.4-144.9 137.2 20.1 41.2 39.9 3 324 A T - 0 0 53 459,-2.2 3,-0.1 -2,-0.3 2,-0.1 -0.332 33.9-101.0 -75.2 159.8 21.6 44.3 41.4 4 325 A E - 0 0 150 1,-0.1 458,-0.2 457,-0.1 2,-0.2 -0.386 55.6 -81.3 -70.6 160.6 25.3 44.9 42.0 5 326 A K - 0 0 45 456,-0.1 2,-0.6 -2,-0.1 456,-0.2 -0.446 37.7-159.6 -70.7 134.0 26.5 44.3 45.6 6 327 A T E -B 460 0A 53 454,-2.1 454,-3.2 -2,-0.2 2,-0.5 -0.983 18.8-136.1-110.2 116.8 26.0 47.1 48.0 7 328 A D E +B 459 0A 40 -2,-0.6 452,-0.2 452,-0.2 3,-0.2 -0.656 28.9 172.0 -80.3 119.9 28.3 46.6 51.0 8 329 A I E S+ 0 0 3 450,-2.6 2,-0.5 -2,-0.5 451,-0.2 0.787 73.8 31.5-100.1 -36.4 26.5 47.3 54.3 9 330 A F E S-B 458 0A 2 449,-1.9 449,-2.1 17,-0.1 2,-0.7 -0.931 77.2-159.7-127.1 107.3 29.1 46.2 56.8 10 331 A E - 0 0 115 -2,-0.5 447,-0.1 447,-0.2 12,-0.1 -0.781 5.7-158.7 -96.5 108.0 32.7 46.8 55.5 11 332 A S - 0 0 10 -2,-0.7 13,-0.2 1,-0.2 12,-0.2 -0.364 28.2 -93.4 -75.3 161.8 35.4 44.7 57.2 12 333 A G - 0 0 4 11,-0.7 442,-1.9 10,-0.5 2,-0.4 0.202 41.4-109.7 -61.9-169.7 39.0 45.7 57.3 13 334 A R B > S-EF 16 453B 113 3,-0.6 3,-1.7 4,-0.3 440,-0.2 -0.990 79.0 -1.5-138.0 135.5 41.6 44.6 54.8 14 335 A N T 3 S- 0 0 120 438,-3.2 -1,-0.1 -2,-0.4 439,-0.1 0.827 128.9 -51.7 57.4 39.7 44.6 42.2 54.9 15 336 A G T 3 S+ 0 0 44 1,-0.3 -1,-0.3 437,-0.3 438,-0.1 0.351 115.2 117.9 84.1 -4.0 44.2 41.5 58.7 16 337 A K B < -E 13 0B 146 -3,-1.7 -3,-0.6 1,-0.1 -1,-0.3 -0.599 69.6-101.4 -99.9 153.8 44.1 45.2 59.4 17 338 A P - 0 0 72 0, 0.0 -4,-0.3 0, 0.0 6,-0.2 -0.279 35.5-121.2 -69.8 158.9 41.3 47.2 61.0 18 339 A N > - 0 0 36 4,-1.9 3,-1.4 -6,-0.2 -6,-0.1 -0.079 47.0 -71.2 -83.1-167.5 39.0 49.4 58.9 19 340 A K T 3 S+ 0 0 208 1,-0.3 -1,-0.0 2,-0.1 -7,-0.0 0.717 135.3 45.2 -61.0 -24.8 38.4 53.1 59.1 20 341 A D T 3 S- 0 0 79 2,-0.2 -1,-0.3 26,-0.0 3,-0.1 0.496 123.7 -98.9 -96.4 -7.2 36.5 52.7 62.4 21 342 A G S < S+ 0 0 25 -3,-1.4 2,-0.5 1,-0.3 -2,-0.1 0.570 81.4 133.2 96.8 15.2 38.9 50.3 64.0 22 343 A I - 0 0 0 1,-0.1 -4,-1.9 -12,-0.1 -10,-0.5 -0.874 35.1-175.8-108.0 124.0 36.9 47.2 63.1 23 344 A K + 0 0 68 23,-3.4 -11,-0.7 -2,-0.5 2,-0.4 0.831 66.5 23.9 -81.4 -36.5 38.5 44.1 61.6 24 345 A S E -G 45 0C 0 21,-2.2 21,-1.8 24,-0.3 2,-0.3 -0.979 44.9-170.4-142.6 142.5 35.4 42.0 61.0 25 346 A Y E +G 44 0C 3 431,-1.3 19,-0.2 -2,-0.4 -14,-0.1 -0.924 28.4 156.0-120.0 156.0 31.7 41.9 60.5 26 347 A R + 0 0 25 17,-1.5 430,-0.1 -2,-0.3 -1,-0.1 0.496 34.1 56.6-141.4 -88.1 29.9 38.6 60.5 27 348 A I - 0 0 1 1,-0.1 70,-0.4 431,-0.0 223,-0.2 -0.540 62.2-151.8 -88.1 99.4 26.5 37.1 61.2 28 349 A P + 0 0 0 0, 0.0 2,-0.3 0, 0.0 14,-0.2 -0.334 18.7 174.1 -74.9 140.4 23.9 38.7 58.9 29 350 A A E -H 41 0C 0 12,-1.7 12,-3.4 404,-0.1 2,-0.4 -0.988 9.8-165.0-136.7 140.3 20.2 39.1 59.6 30 351 A L E -H 40 0C 0 -2,-0.3 2,-0.4 10,-0.2 10,-0.2 -0.991 5.8-176.6-130.1 129.8 17.7 41.0 57.4 31 352 A L E -H 39 0C 9 8,-2.7 8,-3.0 -2,-0.4 2,-0.7 -0.986 17.7-154.3-130.7 132.8 14.2 42.2 58.3 32 353 A K E -H 38 0C 58 -2,-0.4 6,-0.2 6,-0.2 69,-0.1 -0.920 27.9-150.0-102.5 112.3 11.5 43.9 56.3 33 354 A T > - 0 0 4 4,-2.8 3,-2.7 -2,-0.7 75,-0.0 -0.382 26.5-108.1 -85.3 160.1 9.3 45.9 58.7 34 355 A D T 3 S+ 0 0 78 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.811 120.8 59.8 -51.5 -33.8 5.6 46.7 58.5 35 356 A K T 3 S- 0 0 161 71,-0.1 -1,-0.3 1,-0.1 3,-0.1 0.489 122.6-107.3 -74.8 -4.0 6.7 50.3 57.8 36 357 A G S < S+ 0 0 27 -3,-2.7 29,-0.2 1,-0.3 -2,-0.1 0.324 74.7 141.2 93.1 -6.0 8.6 49.1 54.7 37 358 A T - 0 0 7 -5,-0.1 -4,-2.8 27,-0.1 2,-0.5 -0.330 47.2-136.7 -67.8 145.1 12.0 49.6 56.3 38 359 A L E -HI 32 62C 0 24,-2.6 24,-2.4 -6,-0.2 2,-0.5 -0.935 16.6-163.3-104.0 127.6 14.8 47.2 55.8 39 360 A I E -HI 31 61C 0 -8,-3.0 -8,-2.7 -2,-0.5 2,-0.5 -0.950 1.3-165.2-112.9 126.2 16.8 46.3 59.0 40 361 A A E -HI 30 60C 0 20,-2.7 20,-1.5 -2,-0.5 2,-0.3 -0.950 7.9-168.7-116.6 117.1 20.2 44.7 58.6 41 362 A G E +HI 29 59C 0 -12,-3.4 -12,-1.7 -2,-0.5 2,-0.3 -0.699 12.1 158.7-105.1 156.4 21.8 43.1 61.6 42 363 A A E - I 0 58C 0 16,-1.8 16,-2.2 -2,-0.3 2,-0.5 -0.987 44.5 -99.2-163.6 157.8 25.4 41.8 62.2 43 364 A D E - I 0 57C 0 -2,-0.3 -17,-1.5 14,-0.2 2,-1.0 -0.794 33.0-149.0 -75.1 123.5 28.1 40.9 64.7 44 365 A E E -GI 25 56C 11 12,-3.2 12,-1.6 -2,-0.5 2,-1.1 -0.831 16.2-172.7 -95.3 95.5 30.5 43.8 64.9 45 366 A R E -GI 24 55C 1 -21,-1.8 -21,-2.2 -2,-1.0 3,-0.5 -0.747 1.8-174.2 -96.2 93.4 33.8 42.0 65.6 46 367 A R S S+ 0 0 89 8,-1.5 -23,-3.4 -2,-1.1 -1,-0.2 0.905 71.1 21.2 -57.2 -58.6 36.3 44.8 66.3 47 368 A L S S+ 0 0 71 7,-0.4 -1,-0.2 -25,-0.2 2,-0.2 -0.408 122.9 0.1-144.0 66.6 39.6 43.0 66.7 48 369 A H - 0 0 37 -3,-0.5 -24,-0.3 6,-0.1 -25,-0.1 -0.627 58.9-111.5-165.1-136.3 39.3 40.1 65.2 49 370 A S S S+ 0 0 41 -2,-0.2 4,-0.1 -26,-0.1 -4,-0.0 0.515 71.6 104.3-106.6 -8.7 37.4 37.5 63.1 50 371 A S S S- 0 0 53 1,-0.1 2,-1.4 2,-0.1 -2,-0.1 -0.136 86.9 -91.3 -80.7 173.4 36.8 34.6 65.5 51 372 A D S S+ 0 0 51 68,-0.1 2,-0.3 44,-0.0 71,-0.2 -0.093 103.7 39.7 -78.2 40.5 33.7 33.5 67.4 52 373 A W S S+ 0 0 48 -2,-1.4 2,-0.3 2,-0.1 67,-0.1 -0.950 72.3 68.5-164.9 178.1 34.6 35.6 70.5 53 374 A G S S- 0 0 0 38,-0.5 2,-1.1 65,-0.4 41,-0.2 -0.687 94.5 -3.9 107.9-155.3 36.1 38.9 71.7 54 375 A D S S+ 0 0 27 -2,-0.3 -8,-1.5 33,-0.2 2,-0.4 -0.732 79.1 159.9 -78.3 102.0 34.8 42.5 71.6 55 376 A I E -I 45 0C 0 -2,-1.1 39,-0.6 37,-0.5 23,-0.4 -0.999 20.0-168.9-130.2 129.3 31.6 41.9 69.6 56 377 A G E -I 44 0C 0 -12,-1.6 -12,-3.2 -2,-0.4 2,-0.7 -0.845 25.8-122.3-112.2 153.7 28.6 44.2 69.5 57 378 A M E +IJ 43 76C 0 19,-3.1 18,-3.2 -2,-0.3 19,-1.2 -0.888 43.7 177.2 -93.8 116.2 25.2 43.6 68.0 58 379 A V E -IJ 42 74C 0 -16,-2.2 -16,-1.8 -2,-0.7 2,-0.3 -0.892 15.8-168.9-122.7 147.8 24.6 46.3 65.4 59 380 A I E -IJ 41 73C 0 14,-2.7 14,-3.2 -2,-0.3 2,-0.3 -0.920 6.2-159.9-126.6 162.9 21.9 47.2 62.9 60 381 A R E -I 40 0C 50 -20,-1.5 -20,-2.7 -2,-0.3 2,-0.4 -0.963 16.0-141.3-131.6 153.1 21.6 49.6 60.0 61 382 A R E -I 39 0C 33 10,-0.4 9,-3.2 -2,-0.3 2,-0.4 -0.908 10.2-166.7-118.6 141.3 18.3 50.9 58.5 62 383 A S E +I 38 0C 0 -24,-2.4 -24,-2.6 -2,-0.4 7,-0.1 -0.995 13.3 173.2-124.9 135.5 17.2 51.5 54.9 63 384 A E S S+ 0 0 131 -2,-0.4 -1,-0.1 5,-0.3 6,-0.1 0.612 80.1 63.7-108.6 -22.0 14.1 53.5 53.9 64 385 A D S > S- 0 0 55 4,-0.5 3,-0.9 -26,-0.1 -1,-0.1 -0.040 122.7 -99.6 -91.9 32.2 14.7 53.6 50.2 65 386 A N T 3 S- 0 0 33 1,-0.2 -2,-0.1 -29,-0.2 4,-0.1 0.892 85.2 -35.3 53.5 49.5 14.3 49.8 50.2 66 387 A G T 3 S+ 0 0 2 2,-0.4 -1,-0.2 -28,-0.1 3,-0.1 0.363 112.5 103.2 95.8 -3.9 18.1 48.9 50.1 67 388 A K S < S+ 0 0 150 -3,-0.9 2,-0.3 1,-0.2 -2,-0.1 0.972 92.3 13.0 -73.2 -56.9 19.5 51.7 48.0 68 389 A T S S- 0 0 92 -62,-0.0 -4,-0.5 0, 0.0 -2,-0.4 -0.858 72.8-151.4-118.9 156.9 21.0 53.8 50.8 69 390 A W - 0 0 30 -2,-0.3 -7,-0.2 -7,-0.1 3,-0.1 -0.982 9.1-134.2-134.9 141.2 21.5 52.9 54.4 70 391 A G - 0 0 35 -9,-3.2 -1,-0.1 -2,-0.4 2,-0.1 0.286 47.0 -50.1 -75.6-158.7 21.6 55.0 57.6 71 392 A D - 0 0 145 1,-0.1 2,-0.5 -11,-0.1 -10,-0.4 -0.379 60.4 -96.8 -75.9 155.3 24.0 55.0 60.6 72 393 A R - 0 0 96 -12,-0.1 2,-0.6 -3,-0.1 -12,-0.2 -0.632 37.3-157.7 -70.3 120.8 25.1 51.9 62.5 73 394 A V E -J 59 0C 41 -14,-3.2 -14,-2.7 -2,-0.5 2,-0.6 -0.931 8.5-143.6-102.5 116.2 22.9 51.6 65.6 74 395 A T E -J 58 0C 52 -2,-0.6 -16,-0.3 -16,-0.2 153,-0.2 -0.712 17.7-177.4 -81.1 120.0 24.6 49.5 68.3 75 396 A I E S- 0 0 0 -18,-3.2 2,-0.3 -2,-0.6 -1,-0.2 0.936 70.8 -4.2 -79.7 -52.9 22.0 47.4 70.2 76 397 A T E +J 57 0C 0 -19,-1.2 -19,-3.1 153,-0.1 -1,-0.3 -0.985 56.3 162.5-146.9 129.6 24.4 45.9 72.7 77 398 A N - 0 0 33 103,-0.8 2,-0.2 -2,-0.3 -21,-0.2 -0.826 26.9-148.1-142.4 109.5 28.1 46.0 73.2 78 399 A L - 0 0 3 -23,-0.4 104,-0.2 -2,-0.3 -23,-0.2 -0.515 30.4-104.0 -73.7 141.1 29.3 44.9 76.7 79 400 A R - 0 0 60 103,-1.3 -1,-0.1 105,-0.2 102,-0.0 -0.382 36.8-112.9 -70.5 143.5 32.5 46.7 77.9 80 401 A D - 0 0 77 11,-0.2 11,-0.3 1,-0.1 -1,-0.1 -0.240 30.1 -99.7 -70.6 159.8 35.8 44.7 77.7 81 402 A N > - 0 0 6 9,-2.8 3,-1.9 1,-0.1 -1,-0.1 -0.767 33.0-160.1 -78.9 105.8 37.7 43.6 80.8 82 403 A P T 3 S+ 0 0 83 0, 0.0 -1,-0.1 0, 0.0 9,-0.0 0.634 87.8 51.0 -66.8 -14.6 40.4 46.4 80.9 83 404 A K T 3 S+ 0 0 137 118,-0.2 2,-0.3 119,-0.1 -2,-0.0 0.189 79.2 121.7-110.5 13.3 42.7 44.2 83.0 84 405 A A < - 0 0 16 -3,-1.9 6,-0.1 6,-0.2 118,-0.0 -0.598 57.7-144.5 -75.8 137.2 42.6 41.1 80.8 85 406 A S S S+ 0 0 108 -2,-0.3 -1,-0.1 1,-0.2 5,-0.1 0.852 93.2 44.0 -71.7 -37.6 46.0 40.0 79.6 86 407 A D > - 0 0 66 1,-0.1 3,-1.3 3,-0.1 -1,-0.2 -0.912 69.4-172.4-110.6 104.7 44.8 38.8 76.2 87 408 A P T 3 S+ 0 0 82 0, 0.0 3,-0.4 0, 0.0 -33,-0.2 0.667 79.4 68.0 -76.7 -16.4 42.4 41.4 74.9 88 409 A S T 3 S+ 0 0 35 1,-0.2 3,-0.1 -35,-0.1 -36,-0.1 0.658 118.4 25.3 -74.0 -17.4 41.3 39.3 71.9 89 410 A I S < S+ 0 0 43 -3,-1.3 29,-0.4 -36,-0.1 -1,-0.2 0.141 102.5 97.0-122.6 14.6 39.6 37.0 74.4 90 411 A G + 0 0 1 -3,-0.4 -9,-2.8 27,-0.1 -6,-0.2 -0.087 64.6 78.8-105.7 33.2 39.2 39.7 77.1 91 412 A S S S- 0 0 0 27,-0.3 27,-0.8 -11,-0.3 -38,-0.5 -0.991 81.4-108.1-137.2 142.3 35.6 40.8 76.6 92 413 A P - 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