==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-APR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/INHIBITOR 08-NOV-10 3PJ1 . COMPND 2 MOLECULE: TYROSINE-PROTEIN KINASE BTK; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.KUGLSTATTER,A.WONG . 241 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12406.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 158 65.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 35 14.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.8 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-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 . 7 2.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 76 31.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.7 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 0 0 1 1 0 2 0 1 0 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 1 0 1 1 1 1 1 0 0 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 . 0 0 1 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 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 1 391 A G 0 0 120 0, 0.0 4,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 168.4 -28.8 -7.5 1.6 2 392 A Y > - 0 0 70 1,-0.3 3,-2.3 65,-0.1 4,-0.1 0.113 360.0-150.9-106.1 19.9 -29.8 -5.0 -1.1 3 393 A G G > S+ 0 0 64 1,-0.3 3,-1.6 2,-0.2 -1,-0.3 -0.219 76.0 7.9 55.3-124.9 -32.9 -6.9 -2.2 4 394 A S G 3 S+ 0 0 117 1,-0.3 -1,-0.3 62,-0.0 -2,-0.0 0.652 124.0 69.1 -61.7 -17.6 -33.7 -6.4 -5.9 5 395 A W G < S+ 0 0 63 -3,-2.3 62,-2.5 61,-0.1 2,-0.3 0.631 72.0 109.0 -79.3 -15.8 -30.4 -4.5 -6.3 6 396 A E B < -a 67 0A 44 -3,-1.6 2,-0.5 60,-0.2 62,-0.2 -0.483 51.9-164.5 -70.4 125.0 -28.2 -7.6 -5.9 7 397 A I - 0 0 18 60,-3.1 67,-0.1 -2,-0.3 62,-0.1 -0.936 22.4-125.4-113.0 129.5 -26.5 -8.8 -9.1 8 398 A D > - 0 0 84 -2,-0.5 3,-2.1 1,-0.2 4,-0.3 -0.642 18.4-146.5 -66.2 116.8 -24.9 -12.2 -9.6 9 399 A P G > S+ 0 0 27 0, 0.0 3,-1.1 0, 0.0 -1,-0.2 0.723 94.8 69.0 -61.1 -20.4 -21.4 -11.2 -10.8 10 400 A K G 3 S+ 0 0 161 1,-0.3 -2,-0.0 20,-0.0 20,-0.0 0.580 88.5 63.2 -77.5 -10.4 -21.4 -14.4 -12.9 11 401 A D G < S+ 0 0 30 -3,-2.1 19,-3.0 18,-0.1 20,-0.4 0.546 89.4 92.5 -84.7 -10.6 -24.1 -12.8 -15.2 12 402 A L E < -B 29 0A 15 -3,-1.1 2,-0.3 -4,-0.3 17,-0.2 -0.590 55.6-166.5 -86.7 144.1 -21.6 -10.0 -16.2 13 403 A T E -B 28 0A 73 15,-1.8 15,-0.9 -2,-0.2 2,-0.5 -0.936 15.3-138.8-119.8 153.4 -19.2 -10.1 -19.1 14 404 A F E +B 27 0A 77 -2,-0.3 13,-0.2 13,-0.2 3,-0.1 -0.956 28.9 162.5-120.3 119.0 -16.3 -7.6 -19.5 15 405 A L E - 0 0 101 11,-2.7 2,-0.3 -2,-0.5 12,-0.2 0.814 59.6 -11.0-108.1 -41.5 -15.7 -6.1 -22.9 16 406 A K E -B 26 0A 117 10,-1.6 10,-3.4 0, 0.0 -1,-0.3 -0.975 62.5-105.4-161.4 152.6 -13.4 -3.0 -22.6 17 407 A E E -B 25 0A 113 -2,-0.3 8,-0.3 8,-0.3 3,-0.1 -0.586 23.9-178.7 -78.5 138.9 -11.9 -0.6 -20.1 18 408 A L E - 0 0 80 6,-3.5 2,-0.3 1,-0.4 7,-0.2 0.645 65.0 -30.0-107.9 -26.6 -13.5 2.9 -19.9 19 409 A G E B 24 0A 30 5,-1.6 5,-3.1 0, 0.0 -1,-0.4 -0.939 360.0 360.0 178.8 163.9 -11.2 4.3 -17.2 20 410 A T 0 0 135 -2,-0.3 3,-0.2 3,-0.2 -3,-0.0 -0.986 360.0 360.0-146.2 360.0 -9.1 3.7 -14.1 21 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 22 414 A G 0 0 58 0, 0.0 2,-0.4 0, 0.0 18,-0.2 0.000 360.0 360.0 360.0-129.5 -11.7 2.5 -9.1 23 415 A V E - C 0 39A 42 16,-2.1 16,-3.6 -3,-0.2 2,-0.4 -0.777 360.0-157.8 -97.9 136.2 -11.7 0.8 -12.5 24 416 A V E +BC 19 38A 40 -5,-3.1 -6,-3.5 -2,-0.4 -5,-1.6 -0.955 12.2 179.7-120.3 128.3 -14.6 1.1 -14.9 25 417 A K E -BC 17 37A 63 12,-2.9 12,-3.3 -2,-0.4 2,-0.4 -0.923 26.0-126.7-126.7 148.8 -15.4 -1.3 -17.7 26 418 A Y E +BC 16 36A 31 -10,-3.4 -11,-2.7 -2,-0.3 -10,-1.6 -0.760 48.9 133.6 -86.3 140.5 -18.0 -1.7 -20.4 27 419 A G E -BC 14 35A 0 8,-2.6 8,-2.7 -2,-0.4 2,-0.3 -0.850 44.4 -98.1-159.9-163.7 -19.9 -5.0 -20.5 28 420 A K E -BC 13 34A 65 -15,-0.9 -15,-1.8 6,-0.2 2,-0.6 -0.936 16.9-132.3-132.0 155.9 -23.2 -6.8 -20.7 29 421 A W E >> S-BC 12 33A 41 4,-2.0 3,-2.8 -2,-0.3 4,-1.3 -0.966 93.4 -25.3-107.9 117.2 -25.6 -8.5 -18.3 30 422 A R T 34 S- 0 0 160 -19,-3.0 -1,-0.1 -2,-0.6 -18,-0.1 0.791 112.6 -73.1 47.3 34.8 -26.6 -11.9 -19.6 31 423 A G T 34 S+ 0 0 55 -20,-0.4 -1,-0.3 2,-0.2 3,-0.1 0.589 126.6 92.8 58.5 12.1 -25.7 -10.7 -23.1 32 424 A Q T <4 S+ 0 0 129 -3,-2.8 2,-0.4 1,-0.2 -2,-0.2 0.904 77.4 37.6 -98.3 -64.9 -28.9 -8.6 -22.9 33 425 A Y E < S-C 29 0A 109 -4,-1.3 -4,-2.0 45,-0.0 2,-0.3 -0.734 73.5-127.3 -94.9 138.7 -28.2 -5.2 -21.5 34 426 A D E +C 28 0A 66 -2,-0.4 45,-0.6 -6,-0.2 2,-0.3 -0.647 42.9 178.1 -68.1 135.8 -25.2 -3.0 -22.2 35 427 A V E -CD 27 78A 0 -8,-2.7 -8,-2.6 -2,-0.3 2,-0.4 -0.961 32.3-133.3-140.0 158.4 -23.8 -2.0 -18.8 36 428 A A E -CD 26 77A 11 41,-2.4 41,-2.5 -2,-0.3 2,-0.5 -0.955 24.7-158.8-108.9 136.9 -21.0 -0.0 -17.2 37 429 A I E -CD 25 76A 0 -12,-3.3 -12,-2.9 -2,-0.4 2,-0.5 -0.964 4.1-161.6-124.6 117.4 -19.2 -1.8 -14.3 38 430 A K E -CD 24 75A 41 37,-2.9 37,-2.0 -2,-0.5 2,-0.4 -0.846 7.6-165.0 -98.7 131.7 -17.2 -0.0 -11.6 39 431 A M E CD 23 74A 63 -16,-3.6 -16,-2.1 -2,-0.5 35,-0.2 -0.947 360.0 360.0-116.2 135.8 -14.7 -2.0 -9.6 40 432 A I 0 0 92 33,-1.4 -1,-0.2 -2,-0.4 34,-0.1 0.978 360.0 360.0 -67.7 360.0 -13.1 -0.8 -6.3 41 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 42 438 A S > 0 0 104 0, 0.0 4,-0.6 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 148.0 -12.0 2.0 1.5 43 439 A E H > + 0 0 121 2,-0.2 4,-1.2 1,-0.2 3,-0.4 0.905 360.0 52.6 -73.4 -44.8 -14.6 -0.6 0.9 44 440 A D H > S+ 0 0 123 1,-0.2 4,-0.6 2,-0.2 -1,-0.2 0.861 110.7 45.5 -65.6 -39.5 -17.5 0.9 2.9 45 441 A E H 4 S+ 0 0 144 1,-0.2 4,-0.5 2,-0.2 -1,-0.2 0.662 103.6 65.7 -80.4 -17.3 -17.4 4.3 1.3 46 442 A F H >< S+ 0 0 23 -4,-0.6 3,-0.8 -3,-0.4 4,-0.4 0.906 103.9 44.8 -64.2 -43.8 -17.2 2.8 -2.2 47 443 A I H 3X S+ 0 0 9 -4,-1.2 4,-2.0 1,-0.2 -1,-0.2 0.640 92.5 81.1 -80.7 -16.2 -20.7 1.3 -1.9 48 444 A E H 3X S+ 0 0 89 -4,-0.6 4,-1.9 1,-0.2 -1,-0.2 0.809 86.2 61.2 -56.4 -32.6 -22.1 4.6 -0.4 49 445 A E H <> S+ 0 0 16 -3,-0.8 4,-2.0 -4,-0.5 -1,-0.2 0.953 105.8 44.7 -57.7 -51.5 -22.3 5.9 -4.0 50 446 A A H > S+ 0 0 0 -4,-0.4 4,-1.7 1,-0.2 -2,-0.2 0.856 108.7 57.4 -62.2 -38.3 -24.7 3.0 -4.9 51 447 A K H < S+ 0 0 67 -4,-2.0 4,-0.5 2,-0.2 -1,-0.2 0.872 108.8 46.4 -58.6 -41.5 -26.7 3.6 -1.7 52 448 A V H >< S+ 0 0 32 -4,-1.9 3,-1.0 -3,-0.2 4,-0.3 0.914 112.5 50.6 -63.6 -44.7 -27.3 7.2 -2.8 53 449 A M H >< S+ 0 0 11 -4,-2.0 3,-0.7 1,-0.2 11,-0.3 0.710 94.6 71.8 -70.5 -24.6 -28.2 6.0 -6.3 54 450 A M T 3< S+ 0 0 34 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.790 104.4 41.2 -59.4 -29.4 -30.8 3.4 -5.1 55 451 A N T < S+ 0 0 134 -3,-1.0 2,-0.5 -4,-0.5 -1,-0.2 0.466 105.4 71.8-102.1 -3.5 -33.1 6.3 -4.1 56 452 A L < + 0 0 13 -3,-0.7 8,-0.4 -4,-0.3 2,-0.4 -0.959 53.3 164.7-119.0 126.5 -32.6 8.5 -7.1 57 453 A S + 0 0 67 -2,-0.5 2,-0.3 6,-0.1 5,-0.1 -0.951 7.6 143.9-145.8 121.4 -34.0 7.7 -10.6 58 454 A H > - 0 0 27 3,-0.4 3,-1.7 -2,-0.4 52,-0.1 -0.988 53.5-118.0-155.1 150.5 -34.5 9.9 -13.6 59 455 A E T 3 S+ 0 0 124 -2,-0.3 4,-0.1 1,-0.3 51,-0.1 0.736 117.8 43.5 -62.5 -23.9 -34.2 9.7 -17.3 60 456 A K T 3 S+ 0 0 27 2,-0.1 79,-2.6 46,-0.1 2,-0.4 0.083 101.9 82.3-109.8 22.4 -31.4 12.3 -17.4 61 457 A L B < S-f 139 0B 1 -3,-1.7 -3,-0.4 77,-0.3 79,-0.2 -0.988 95.5 -99.5-126.2 132.7 -29.6 10.8 -14.4 62 458 A V - 0 0 4 77,-2.4 2,-0.5 -2,-0.4 80,-0.1 -0.354 46.9-131.9 -54.8 121.7 -27.2 7.9 -14.7 63 459 A Q - 0 0 40 -2,-0.1 15,-2.2 -4,-0.1 2,-0.2 -0.688 6.0-133.4 -90.5 122.6 -29.3 4.9 -13.6 64 460 A L E - E 0 77A 3 -2,-0.5 13,-0.3 -8,-0.4 3,-0.1 -0.481 19.9-177.1 -63.9 135.6 -28.0 2.4 -11.1 65 461 A Y E - 0 0 89 11,-3.2 2,-0.3 1,-0.4 12,-0.2 0.708 53.6 -66.6-103.6 -34.1 -28.7 -1.2 -12.3 66 462 A G E - E 0 76A 0 10,-1.9 10,-2.8 -59,-0.1 -1,-0.4 -0.985 41.9-102.6 169.1-173.1 -27.3 -3.1 -9.2 67 463 A V E -aE 6 75A 0 -62,-2.5 -60,-3.1 -2,-0.3 2,-0.5 -0.956 6.4-146.8-138.3 155.1 -24.4 -4.1 -7.0 68 464 A C E + E 0 74A 2 6,-2.1 6,-1.6 -2,-0.3 -60,-0.1 -0.936 38.1 145.3-121.9 105.6 -22.2 -7.1 -6.3 69 465 A T + 0 0 43 -2,-0.5 -1,-0.1 4,-0.2 -63,-0.0 0.546 58.6 66.9-119.3 -13.5 -21.3 -7.1 -2.5 70 466 A K 0 0 175 1,-0.1 -1,-0.1 0, 0.0 -2,-0.0 0.696 360.0 360.0 -81.2 -20.9 -21.1 -10.8 -1.6 71 467 A Q 0 0 106 3,-0.1 -1,-0.1 0, 0.0 -3,-0.1 -0.496 360.0 360.0 -73.6 360.0 -18.0 -11.4 -3.7 72 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 73 470 A I 0 0 34 0, 0.0 -33,-1.4 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 128.2 -17.1 -5.5 -5.2 74 471 A F E -DE 39 68A 17 -6,-1.6 -6,-2.1 -35,-0.2 2,-0.4 -0.845 360.0-160.4-115.4 147.5 -19.0 -4.0 -8.2 75 472 A I E -DE 38 67A 5 -37,-2.0 -37,-2.9 -2,-0.3 2,-0.4 -0.997 20.6-161.5-118.7 124.4 -21.4 -1.1 -8.9 76 473 A I E +DE 37 66A 0 -10,-2.8 -11,-3.2 -2,-0.4 -10,-1.9 -0.894 17.6 159.5-110.0 131.4 -23.3 -1.7 -12.2 77 474 A T E -DE 36 64A 22 -41,-2.5 -41,-2.4 -2,-0.4 -13,-0.2 -0.822 46.3 -67.9-133.9 176.6 -25.1 1.2 -14.1 78 475 A E E -D 35 0A 22 -15,-2.2 2,-0.4 -2,-0.2 -43,-0.2 -0.324 56.2-111.6 -59.8 151.2 -26.5 2.0 -17.5 79 476 A Y - 0 0 39 -45,-0.6 2,-0.7 -44,-0.1 -45,-0.1 -0.771 20.4-160.2 -95.1 131.6 -23.9 2.4 -20.3 80 477 A M > - 0 0 11 -2,-0.4 3,-1.7 1,-0.1 51,-0.3 -0.880 7.2-166.8-112.5 96.8 -23.2 5.8 -21.8 81 478 A A T 3 S+ 0 0 45 -2,-0.7 51,-0.2 1,-0.3 -1,-0.1 0.760 79.9 54.6 -61.3 -33.4 -21.6 5.0 -25.1 82 479 A N T 3 S- 0 0 53 49,-1.9 -1,-0.3 1,-0.2 50,-0.2 0.317 95.5-150.1 -88.7 9.6 -20.3 8.5 -25.9 83 480 A G < + 0 0 27 -3,-1.7 48,-2.0 48,-0.3 -1,-0.2 -0.157 50.6 11.8 66.8-150.7 -18.4 9.0 -22.7 84 481 A C B > -G 130 0B 30 46,-0.2 4,-2.4 1,-0.1 46,-0.3 -0.387 61.3-135.7 -70.8 136.5 -17.7 12.2 -20.8 85 482 A L H > S+ 0 0 0 44,-2.7 4,-2.8 41,-0.6 5,-0.2 0.848 104.6 57.6 -59.2 -38.6 -19.6 15.4 -21.9 86 483 A L H > S+ 0 0 24 40,-0.9 4,-1.1 43,-0.4 -1,-0.2 0.929 110.7 42.4 -59.6 -46.2 -16.4 17.5 -21.7 87 484 A N H > S+ 0 0 72 2,-0.2 4,-2.0 1,-0.2 5,-0.4 0.907 112.6 55.0 -64.2 -42.3 -14.6 15.1 -24.2 88 485 A Y H X S+ 0 0 31 -4,-2.4 4,-2.8 1,-0.2 -2,-0.2 0.925 107.6 48.8 -55.3 -49.1 -17.8 15.0 -26.3 89 486 A L H < S+ 0 0 6 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.767 118.7 39.9 -62.4 -30.1 -17.9 18.8 -26.6 90 487 A R H < S+ 0 0 137 -4,-1.1 -1,-0.2 -3,-0.3 -2,-0.2 0.679 130.3 25.0 -90.5 -22.1 -14.2 19.0 -27.6 91 488 A E H < S+ 0 0 111 -4,-2.0 -3,-0.2 -3,-0.2 -2,-0.2 0.681 107.3 66.7-121.2 -32.0 -14.1 15.9 -29.9 92 489 A M < 0 0 90 -4,-2.8 -10,-0.0 -5,-0.4 0, 0.0 -0.485 360.0 360.0 -98.8 171.9 -17.6 15.2 -31.3 93 490 A R 0 0 210 -2,-0.2 -1,-0.1 -3,-0.0 -4,-0.0 0.356 360.0 360.0-158.3 360.0 -19.7 17.2 -33.8 94 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 95 493 A F 0 0 53 0, 0.0 2,-0.3 0, 0.0 -6,-0.0 0.000 360.0 360.0 360.0 142.9 -22.9 20.9 -33.3 96 494 A Q >> - 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