==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER VIRAL PROTEIN/IMMUNE SYSTEM 26-NOV-07 3BGF . COMPND 2 MOLECULE: SPIKE PROTEIN S1; . SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS; . AUTHOR J.E.PAK,J.M.RINI . 1211 10 14 13 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 55050.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 738 60.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 30 2.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 422 34.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.5 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 . 112 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 102 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 42 3.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 0.9 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 5 5 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 . 6 0 2 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 PARALLEL BRIDGES PER LADDER . 12 8 10 12 11 14 5 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 0 8 4 2 4 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 1 323 S a 0 0 50 0, 0.0 2,-0.6 0, 0.0 22,-0.1 0.000 360.0 360.0 360.0 156.3 3.5 24.3 17.0 2 324 S P + 0 0 54 0, 0.0 26,-0.0 0, 0.0 0, 0.0 -0.685 360.0 153.1 -85.9 118.7 3.4 21.2 19.2 3 325 S F >>> + 0 0 36 -2,-0.6 4,-3.1 2,-0.1 3,-2.4 0.624 69.5 71.1-110.7 -27.7 5.5 21.4 22.3 4 326 S G T 345S+ 0 0 47 1,-0.3 -1,-0.0 2,-0.2 0, 0.0 0.680 99.4 54.8 -60.2 -15.1 3.4 19.0 24.4 5 327 S E T 345S+ 0 0 127 2,-0.1 -1,-0.3 3,-0.1 -2,-0.1 0.553 117.5 33.9 -92.0 -10.8 5.0 16.6 22.0 6 328 S V T X45S+ 0 0 6 -3,-2.4 3,-0.6 3,-0.1 -2,-0.2 0.814 126.0 32.5-107.9 -54.8 8.5 17.9 23.0 7 329 S F T 3<5S+ 0 0 18 -4,-3.1 -3,-0.2 1,-0.2 -2,-0.1 0.900 126.1 42.3 -71.9 -42.3 8.4 18.8 26.7 8 330 S N T 3 -a 66 0A 14 51,-0.2 3,-0.6 3,-0.2 104,-0.1 -0.438 37.0-119.0 -70.3 149.1 21.2 10.7 25.9 15 337 S V G > S+ 0 0 0 51,-0.8 3,-1.6 102,-0.4 103,-0.2 0.892 115.1 51.8 -57.3 -41.4 23.1 14.0 25.8 16 338 S Y G 3 S+ 0 0 18 101,-1.1 116,-0.4 1,-0.3 -1,-0.3 0.796 117.4 41.0 -67.5 -24.5 25.9 12.6 23.6 17 339 S A G < S+ 0 0 19 -3,-0.6 -1,-0.3 100,-0.3 -2,-0.2 -0.204 89.6 172.0-112.5 38.1 23.1 11.3 21.3 18 340 S W < - 0 0 10 -3,-1.6 2,-0.3 69,-0.2 47,-0.2 -0.165 22.1-140.6 -53.5 138.5 21.0 14.5 21.6 19 341 S E E -B 64 0A 110 45,-1.3 45,-2.6 -6,-0.1 2,-0.4 -0.812 8.6-151.9-106.0 143.6 18.0 14.7 19.2 20 342 S R E -B 63 0A 98 -2,-0.3 2,-0.4 43,-0.2 43,-0.2 -0.951 5.2-163.8-118.4 134.0 16.8 17.8 17.4 21 343 S K E -B 62 0A 90 41,-2.5 41,-2.3 -2,-0.4 2,-0.5 -0.914 18.2-129.4-114.6 142.9 13.2 18.6 16.3 22 344 S K E -B 61 0A 141 -2,-0.4 2,-0.4 39,-0.2 39,-0.2 -0.784 21.5-173.0 -95.5 130.6 12.3 21.3 13.8 23 345 S I E +B 60 0A 14 37,-2.5 37,-0.9 -2,-0.5 2,-0.3 -0.987 20.8 136.7-124.5 126.3 9.6 23.8 14.6 24 346 S S + 0 0 44 -2,-0.4 3,-0.1 1,-0.2 34,-0.1 -0.960 40.7 48.6-156.5 169.8 8.3 26.3 12.0 25 347 S N S S+ 0 0 161 32,-0.3 2,-0.3 -2,-0.3 -1,-0.2 0.973 101.1 42.7 56.3 64.7 5.1 28.0 10.7 26 348 S a - 0 0 60 -3,-0.1 2,-0.3 -25,-0.0 -1,-0.2 -0.979 69.1-121.3 169.3-165.0 3.4 29.1 13.9 27 349 S V - 0 0 109 -2,-0.3 2,-0.3 -3,-0.1 -3,-0.0 -0.933 12.0-155.8-159.1 164.7 4.0 30.6 17.3 28 350 S A - 0 0 24 -2,-0.3 -2,-0.0 -26,-0.0 0, 0.0 -0.846 34.2-102.5-154.3 114.0 3.4 29.5 20.9 29 351 S D > - 0 0 96 -2,-0.3 3,-0.9 1,-0.2 4,-0.2 -0.034 24.3-158.1 -38.6 110.7 2.9 31.7 24.0 30 352 S Y T 3> S+ 0 0 30 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.360 82.3 80.0 -76.5 6.7 6.2 31.7 25.9 31 353 S S H 3> S+ 0 0 66 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.857 79.6 63.1 -79.7 -37.6 4.2 32.7 28.9 32 354 S V H <4 S+ 0 0 95 -3,-0.9 -1,-0.2 1,-0.2 -2,-0.2 0.704 119.1 28.2 -59.9 -18.0 3.0 29.2 29.7 33 355 S L H 4 S+ 0 0 21 -4,-0.2 3,-0.5 -3,-0.1 -1,-0.2 0.589 117.3 54.8-120.1 -17.0 6.6 28.3 30.2 34 356 S Y H < S+ 0 0 106 -4,-1.3 -3,-0.2 1,-0.2 -2,-0.2 0.825 113.1 42.5 -85.1 -34.1 8.3 31.5 31.3 35 357 S N S < S+ 0 0 124 -4,-2.1 2,-0.4 -5,-0.1 -1,-0.2 -0.216 96.5 115.5-103.0 42.9 5.9 32.1 34.3 36 358 S S > - 0 0 46 -3,-0.5 3,-0.8 1,-0.1 -3,-0.1 -0.921 62.6-149.0-120.7 140.0 5.9 28.4 35.3 37 359 S T T 3 S+ 0 0 54 -2,-0.4 -1,-0.1 1,-0.2 -4,-0.1 0.645 90.4 85.1 -69.9 -15.6 7.1 26.6 38.5 38 360 S F T 3 S+ 0 0 88 63,-0.1 2,-0.3 2,-0.1 -1,-0.2 0.871 78.5 68.8 -57.4 -40.6 7.8 23.7 36.1 39 361 S F < - 0 0 25 -3,-0.8 62,-0.2 -6,-0.2 3,-0.1 -0.647 50.0-175.6 -92.3 137.2 11.2 24.9 35.1 40 362 S S S S+ 0 0 16 60,-2.0 2,-0.4 -2,-0.3 61,-0.2 0.609 82.4 33.4 -95.8 -18.1 14.2 25.0 37.3 41 363 S T E +C 100 0A 32 59,-1.6 59,-1.9 2,-0.0 -1,-0.3 -0.988 56.7 160.4-143.4 128.5 16.4 26.7 34.7 42 364 S F E +C 99 0A 46 -2,-0.4 2,-0.5 57,-0.2 57,-0.2 -0.689 14.5 160.0-149.9 89.1 15.3 29.2 32.0 43 365 S K E -C 98 0A 116 55,-1.9 55,-2.5 -2,-0.2 2,-0.5 -0.946 19.6-162.9-123.1 117.1 18.2 31.3 30.6 44 366 S b E -C 97 0A 29 -2,-0.5 2,-0.4 53,-0.3 53,-0.3 -0.828 7.9-159.8-100.0 131.4 18.0 33.1 27.3 45 367 S Y E S+C 96 0A 57 51,-3.7 51,-2.2 -2,-0.5 3,-0.1 -0.904 72.0 0.8-114.6 137.8 21.2 34.2 25.6 46 368 S G S S+ 0 0 69 -2,-0.4 2,-0.1 1,-0.3 -1,-0.1 0.379 127.4 62.9 71.6 -6.2 21.5 36.9 23.0 47 369 S V S S- 0 0 36 49,-0.3 2,-0.3 0, 0.0 -1,-0.3 -0.362 88.5-103.8-124.0-155.4 17.8 37.4 23.3 48 370 S S - 0 0 45 -2,-0.1 -3,-0.1 3,-0.1 49,-0.1 -0.937 8.4-153.8-145.2 118.4 15.4 38.5 26.0 49 371 S A S > S+ 0 0 26 -2,-0.3 3,-0.6 -5,-0.2 4,-0.2 0.885 99.0 43.2 -57.2 -40.6 13.1 36.1 28.0 50 372 S T G > S+ 0 0 96 1,-0.2 2,-2.2 2,-0.1 3,-0.7 0.996 116.0 42.5 -68.9 -66.5 10.6 38.9 28.6 51 373 S K G 3 S+ 0 0 145 1,-0.2 -1,-0.2 2,-0.1 -3,-0.1 -0.253 86.3 111.2 -76.8 52.1 10.4 40.6 25.2 52 374 S L G X + 0 0 4 -2,-2.2 3,-0.9 -3,-0.6 -1,-0.2 0.777 62.3 61.3 -99.0 -34.2 10.4 37.2 23.6 53 375 S N T < S+ 0 0 76 -3,-0.7 -1,-0.2 1,-0.2 -2,-0.1 0.348 91.3 75.3 -73.8 7.9 6.8 37.1 22.2 54 376 S D T 3 S+ 0 0 122 -3,-0.1 2,-0.4 2,-0.0 -1,-0.2 0.084 82.2 86.6-105.8 22.6 7.7 40.1 20.1 55 377 S L < - 0 0 80 -3,-0.9 2,-0.3 2,-0.0 -3,-0.0 -0.969 57.9-150.8-133.7 140.1 9.8 38.2 17.5 56 378 S C - 0 0 125 -2,-0.4 2,-0.4 -29,-0.0 -29,-0.1 -0.813 18.9-171.8-101.7 144.5 9.2 36.3 14.3 57 379 S F - 0 0 71 -2,-0.3 -32,-0.3 1,-0.1 3,-0.1 -0.996 29.3-164.3-140.0 143.7 11.4 33.4 13.2 58 380 S S S S+ 0 0 100 -2,-0.4 2,-0.4 1,-0.2 -33,-0.2 0.801 88.4 40.6 -86.2 -36.2 11.8 31.3 10.1 59 381 S N + 0 0 74 -35,-0.1 2,-0.3 2,-0.0 -1,-0.2 -0.956 56.3 166.3-121.6 132.7 13.8 28.7 12.0 60 382 S V E -B 23 0A 19 -37,-0.9 -37,-2.5 -2,-0.4 2,-0.5 -0.895 12.4-171.9-143.2 111.8 13.4 27.3 15.5 61 383 S Y E -BD 22 178A 80 117,-1.7 117,-2.9 -2,-0.3 2,-0.5 -0.904 6.3-158.6-109.6 126.9 15.3 24.2 16.6 62 384 S A E -BD 21 177A 3 -41,-2.3 -41,-2.5 -2,-0.5 2,-0.5 -0.889 4.6-157.6-106.7 131.2 14.7 22.3 19.8 63 385 S D E -BD 20 176A 0 113,-2.3 113,-1.9 -2,-0.5 2,-0.3 -0.926 8.5-163.7-113.0 126.5 17.3 20.0 21.4 64 386 S S E +BD 19 175A 16 -45,-2.6 -45,-1.3 -2,-0.5 2,-0.3 -0.835 26.7 113.9-113.1 144.5 16.4 17.3 23.8 65 387 S F E - D 0 174A 0 109,-1.4 109,-2.7 -2,-0.3 2,-0.4 -0.941 48.1-104.6 172.9 171.7 18.5 15.3 26.2 66 388 S V E +aD 14 173A 0 -53,-1.0 -51,-0.8 -2,-0.3 2,-0.3 -0.937 30.4 164.6-122.0 140.3 19.3 14.5 29.8 67 389 S V E - D 0 172A 0 105,-1.9 105,-2.1 -2,-0.4 2,-0.1 -0.945 41.4 -92.9-141.7 162.5 22.2 15.5 32.1 68 390 S K E > - D 0 171A 43 -2,-0.3 3,-1.3 103,-0.2 4,-0.5 -0.390 43.2-102.8 -76.8 158.3 22.8 15.4 35.8 69 391 S G G > S+ 0 0 0 101,-1.8 3,-2.5 98,-0.3 4,-0.4 0.912 119.8 48.5 -43.3 -63.9 22.0 18.4 38.0 70 392 S D G 3 S+ 0 0 30 98,-2.8 3,-0.3 1,-0.3 -1,-0.3 0.734 107.7 59.3 -54.0 -23.7 25.5 19.7 38.5 71 393 S D G X S+ 0 0 22 -3,-1.3 3,-1.2 97,-0.4 -1,-0.3 0.511 81.8 83.9 -84.1 -5.9 26.1 19.4 34.7 72 394 S V G X S+ 0 0 12 -3,-2.5 3,-3.2 -4,-0.5 -1,-0.2 0.926 77.2 66.0 -65.5 -42.8 23.3 21.7 33.7 73 395 S R G 3 S+ 0 0 149 -4,-0.4 -1,-0.3 -3,-0.3 -2,-0.1 0.643 89.8 70.6 -55.2 -13.2 25.4 24.9 34.1 74 396 S Q G < S+ 0 0 15 -3,-1.2 2,-1.2 1,-0.2 -1,-0.3 0.493 74.9 86.6 -82.1 -4.9 27.4 23.5 31.2 75 397 S I S < S+ 0 0 3 -3,-3.2 -1,-0.2 -4,-0.1 14,-0.1 -0.608 76.9 77.7 -96.9 74.4 24.6 24.2 28.8 76 398 S A S > S- 0 0 8 -2,-1.2 3,-0.9 14,-0.1 14,-0.3 -0.949 90.3 -73.4-169.9 156.0 25.5 27.8 28.1 77 399 S P T 3 S+ 0 0 31 0, 0.0 15,-0.1 0, 0.0 7,-0.0 -0.176 110.9 18.2 -59.2 153.7 28.1 29.7 26.0 78 400 S G T 3 S+ 0 0 58 12,-0.5 2,-0.3 1,-0.2 14,-0.0 0.731 90.0 144.4 59.0 27.7 31.7 29.8 27.0 79 401 S Q < - 0 0 48 -3,-0.9 2,-0.4 11,-0.2 -1,-0.2 -0.708 35.5-154.1 -97.7 149.2 31.4 26.8 29.3 80 402 S T + 0 0 94 -2,-0.3 2,-0.2 4,-0.1 3,-0.1 -0.961 40.1 93.2-122.6 142.7 34.0 24.1 29.9 81 403 S G S > S- 0 0 14 -2,-0.4 4,-3.1 1,-0.1 5,-0.4 -0.813 83.1 -74.2 154.8 166.8 33.4 20.6 31.0 82 404 S V H > S+ 0 0 25 -2,-0.2 4,-2.5 3,-0.2 5,-0.3 0.869 127.4 46.6 -55.8 -38.1 33.0 17.1 29.7 83 405 S I H >>S+ 0 0 2 3,-0.2 4,-3.1 2,-0.2 5,-2.0 0.993 117.9 37.7 -69.1 -60.4 29.4 17.9 28.6 84 406 S A H 45S+ 0 0 1 1,-0.2 -2,-0.2 3,-0.2 -1,-0.2 0.886 125.0 42.7 -58.8 -40.7 30.0 21.2 26.8 85 407 S D H <5S+ 0 0 14 -4,-3.1 41,-3.6 1,-0.1 -1,-0.2 0.914 131.9 17.0 -71.5 -46.2 33.3 19.9 25.4 86 408 S Y H <5S+ 0 0 51 -4,-2.5 -3,-0.2 -5,-0.4 -2,-0.2 0.477 130.9 28.8-112.5 -3.2 32.4 16.4 24.4 87 409 S N T <5S+ 0 0 1 -4,-3.1 2,-0.3 -5,-0.3 45,-0.3 0.758 121.0 1.7-125.1 -50.6 28.6 16.2 24.2 88 410 S Y < - 0 0 1 -5,-2.0 2,-0.4 -14,-0.1 -1,-0.2 -0.875 64.1-167.6-150.6 112.4 26.6 19.3 23.3 89 411 S K - 0 0 30 41,-0.4 40,-2.8 38,-0.3 41,-0.1 -0.857 6.5-157.0-111.9 135.2 28.3 22.7 22.6 90 412 S L - 0 0 3 -2,-0.4 -12,-0.5 -14,-0.3 -11,-0.2 -0.865 24.7-116.3-107.0 142.2 26.8 26.1 22.4 91 413 S P > - 0 0 14 0, 0.0 3,-1.5 0, 0.0 -1,-0.0 -0.287 20.5-117.3 -74.1 160.4 28.5 29.0 20.5 92 414 S D T 3 S+ 0 0 137 1,-0.3 -2,-0.0 -15,-0.1 0, 0.0 0.806 119.0 47.1 -66.4 -29.8 29.7 32.2 22.1 93 415 S D T 3 S+ 0 0 136 2,-0.1 -1,-0.3 -48,-0.0 -48,-0.0 0.142 85.1 158.5 -96.4 17.3 27.2 34.2 20.0 94 416 S F < - 0 0 8 -3,-1.5 2,-0.5 1,-0.1 -4,-0.0 -0.075 25.1-162.5 -46.5 137.3 24.4 31.7 20.9 95 417 S M + 0 0 95 84,-0.2 84,-1.4 -49,-0.1 2,-0.3 -0.887 48.6 54.6-129.8 98.8 20.9 33.2 20.5 96 418 S G E S-CE 45 178A 0 -51,-2.2 -51,-3.7 -2,-0.5 2,-0.4 -0.981 76.7 -70.7 167.8-169.7 18.2 31.3 22.3 97 419 S b E -CE 44 177A 2 80,-1.2 80,-3.0 -53,-0.3 2,-0.5 -0.935 24.3-148.8-122.8 138.3 16.9 29.9 25.5 98 420 S V E -CE 43 176A 2 -55,-2.5 -55,-1.9 -2,-0.4 2,-0.4 -0.888 17.6-169.5-103.9 126.7 18.0 26.9 27.7 99 421 S L E +CE 42 175A 0 76,-2.5 76,-2.6 -2,-0.5 2,-0.3 -0.936 10.3 166.4-118.8 141.6 15.4 25.1 29.6 100 422 S A E +CE 41 174A 0 -59,-1.9 -60,-2.0 -2,-0.4 -59,-1.6 -0.983 7.2 177.8-148.3 155.5 15.9 22.5 32.3 101 423 S W E - 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