==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 16-DEC-11 3V5J . COMPND 2 MOLECULE: TYROSINE-PROTEIN KINASE ITK/TSK; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR L.R.MCLEAN,Y.ZHANG . 482 10 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21336.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 328 68.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 1.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 70 14.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 4 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 . 28 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 160 33.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.2 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 2 2 0 0 4 2 0 2 0 0 2 0 0 0 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 2 0 2 2 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 2 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 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 1 355 A G 0 0 56 0, 0.0 68,-0.1 0, 0.0 360,-0.0 0.000 360.0 360.0 360.0-103.4 -44.9 -12.7 5.7 2 356 A S - 0 0 15 1,-0.2 67,-3.2 66,-0.1 2,-0.4 0.923 360.0-171.7 52.6 57.9 -43.1 -12.5 9.1 3 357 A V B -a 69 0A 95 65,-0.2 2,-0.4 67,-0.1 67,-0.2 -0.665 6.5-162.3 -84.0 128.6 -41.6 -16.1 9.0 4 358 A I - 0 0 4 65,-3.1 68,-0.4 -2,-0.4 67,-0.4 -0.952 17.6-127.5-113.6 130.6 -39.9 -17.4 12.2 5 359 A D > - 0 0 61 -2,-0.4 3,-1.5 65,-0.1 4,-0.5 -0.529 21.5-124.8 -72.3 138.3 -37.5 -20.4 12.2 6 360 A P G > S+ 0 0 44 0, 0.0 3,-0.7 0, 0.0 -1,-0.1 0.735 109.0 64.1 -59.6 -21.9 -38.5 -23.1 14.9 7 361 A S G 3 S+ 0 0 94 1,-0.2 22,-0.0 3,-0.0 -2,-0.0 0.757 93.6 61.9 -69.4 -28.0 -35.0 -22.8 16.5 8 362 A E G < S+ 0 0 30 -3,-1.5 21,-2.8 21,-0.1 22,-0.5 0.666 94.2 79.6 -70.6 -22.0 -35.7 -19.2 17.4 9 363 A L E < -B 28 0A 14 -3,-0.7 2,-0.4 -4,-0.5 19,-0.2 -0.737 61.3-163.9 -95.4 140.0 -38.6 -20.3 19.7 10 364 A T E -B 27 0A 47 17,-2.1 17,-1.9 -2,-0.3 2,-0.6 -0.993 12.9-144.2-122.8 122.7 -38.3 -21.7 23.2 11 365 A F E +B 26 0A 105 -2,-0.4 15,-0.2 15,-0.2 3,-0.1 -0.816 28.1 162.7 -92.5 119.8 -41.2 -23.6 24.8 12 366 A V E - 0 0 77 13,-2.3 2,-0.3 -2,-0.6 14,-0.2 0.871 58.7 -5.7-100.7 -59.0 -41.5 -23.0 28.6 13 367 A Q E -B 25 0A 119 12,-1.7 12,-3.4 0, 0.0 2,-0.5 -0.992 58.7-119.6-149.7 139.0 -45.1 -24.0 29.8 14 368 A E E +B 24 0A 98 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.643 36.3 166.6 -75.5 120.1 -48.4 -25.2 28.3 15 369 A I E + 0 0 87 8,-2.6 2,-0.3 -2,-0.5 9,-0.2 0.693 57.1 33.0-108.4 -29.6 -51.0 -22.5 29.4 16 370 A G E -B 23 0A 21 7,-2.5 7,-1.3 2,-0.0 2,-0.3 -0.920 57.9-180.0-132.8 156.6 -54.0 -23.3 27.2 17 371 A S + 0 0 76 -2,-0.3 2,-0.4 5,-0.2 5,-0.1 -0.890 43.6 40.5-145.9 171.6 -55.8 -26.4 25.6 18 372 A G 0 0 54 -2,-0.3 -2,-0.0 1,-0.1 22,-0.0 -0.790 360.0 360.0 95.8-129.4 -58.7 -27.4 23.4 19 373 A Q 0 0 120 -2,-0.4 -1,-0.1 20,-0.0 3,-0.1 0.148 360.0 360.0 34.6 360.0 -59.8 -25.4 20.3 20 ! 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 21 375 A G 0 0 12 0, 0.0 2,-0.4 0, 0.0 18,-0.2 0.000 360.0 360.0 360.0 -93.1 -55.4 -25.6 19.6 22 376 A L E - C 0 38A 63 16,-2.3 16,-2.6 -5,-0.1 2,-0.5 -0.899 360.0-152.1-111.9 138.3 -52.7 -25.3 22.3 23 377 A V E -BC 16 37A 47 -7,-1.3 -8,-2.6 -2,-0.4 -7,-2.5 -0.941 17.6-173.8-110.9 125.9 -51.4 -22.1 23.9 24 378 A H E -BC 14 36A 32 12,-2.6 12,-3.1 -2,-0.5 2,-0.4 -0.956 23.4-132.5-122.8 142.2 -47.8 -22.1 25.2 25 379 A L E +BC 13 35A 38 -12,-3.4 -13,-2.3 -2,-0.4 -12,-1.7 -0.782 50.4 136.6 -88.8 130.4 -45.8 -19.5 27.2 26 380 A G E -BC 11 34A 0 8,-2.5 8,-3.0 -2,-0.4 2,-0.4 -0.875 47.5 -98.6-156.9-171.0 -42.4 -19.1 25.6 27 381 A Y E -BC 10 33A 89 -17,-1.9 -17,-2.1 -2,-0.2 2,-0.5 -0.981 17.3-148.3-128.2 138.6 -39.5 -16.9 24.4 28 382 A W E >> S-BC 9 32A 8 4,-1.8 4,-1.7 -2,-0.4 3,-1.1 -0.950 90.0 -9.4-108.8 121.1 -38.6 -15.6 20.9 29 383 A L T 34 S- 0 0 21 -21,-2.8 -1,-0.2 -2,-0.5 -20,-0.1 0.689 118.2 -77.6 62.5 25.8 -34.8 -15.2 20.3 30 384 A N T 34 S+ 0 0 90 -22,-0.5 -1,-0.2 2,-0.2 3,-0.1 0.829 127.1 76.6 53.4 40.1 -34.3 -15.9 24.2 31 385 A K T <4 S+ 0 0 67 -3,-1.1 2,-0.4 1,-0.3 -2,-0.2 0.572 76.5 58.7-139.2 -51.4 -35.4 -12.3 24.8 32 386 A D E < S-C 28 0A 10 -4,-1.7 -4,-1.8 49,-0.0 2,-0.4 -0.816 73.0-124.7-102.1 135.7 -39.2 -11.6 24.4 33 387 A K E -C 27 0A 89 -2,-0.4 49,-1.3 -6,-0.2 2,-0.3 -0.610 43.2-178.4 -73.5 118.4 -42.1 -13.3 26.4 34 388 A V E -CD 26 81A 0 -8,-3.0 -8,-2.5 -2,-0.4 2,-0.6 -0.909 32.1-133.7-125.2 154.5 -44.4 -14.8 23.7 35 389 A A E -CD 25 80A 15 45,-2.1 45,-2.6 -2,-0.3 2,-0.6 -0.941 24.5-156.4-107.2 110.0 -47.7 -16.7 23.5 36 390 A I E -CD 24 79A 0 -12,-3.1 -12,-2.6 -2,-0.6 2,-0.8 -0.838 3.4-162.3 -93.7 114.8 -47.3 -19.6 21.0 37 391 A K E -CD 23 78A 42 41,-2.4 41,-1.9 -2,-0.6 2,-0.3 -0.854 10.8-165.0-101.5 98.8 -50.6 -20.8 19.5 38 392 A T E -CD 22 77A 18 -16,-2.6 -16,-2.3 -2,-0.8 39,-0.2 -0.688 19.4-118.6 -86.9 135.0 -50.0 -24.3 18.1 39 393 A I - 0 0 26 37,-2.2 2,-0.3 -2,-0.3 -1,-0.1 -0.396 22.8-122.8 -72.4 146.7 -52.7 -25.8 15.6 40 394 A R - 0 0 45 2,-0.1 -1,-0.1 -2,-0.1 -21,-0.0 -0.680 26.4-110.4 -89.5 146.8 -54.6 -29.0 16.5 41 395 A E 0 0 123 -2,-0.3 -1,-0.1 34,-0.0 -2,-0.0 0.764 360.0 360.0 -42.8 -44.7 -54.4 -32.0 14.0 42 396 A G 0 0 110 2,-0.1 -2,-0.1 0, 0.0 -1,-0.0 0.451 360.0 360.0-133.6 360.0 -58.0 -31.7 12.9 43 ! 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 44 399 A S > 0 0 78 0, 0.0 4,-1.5 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 132.7 -57.0 -25.9 8.5 45 400 A E H > + 0 0 93 1,-0.2 4,-1.5 2,-0.2 5,-0.1 0.838 360.0 49.9 -60.2 -42.1 -53.3 -24.9 8.1 46 401 A E H > S+ 0 0 149 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.892 112.9 44.7 -66.6 -45.7 -54.0 -22.4 5.2 47 402 A D H > S+ 0 0 116 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.765 109.8 57.7 -69.7 -29.7 -56.8 -20.6 7.0 48 403 A F H X S+ 0 0 28 -4,-1.5 4,-1.0 2,-0.2 -2,-0.2 0.891 110.9 41.5 -66.4 -44.3 -54.7 -20.5 10.3 49 404 A I H X S+ 0 0 22 -4,-1.5 4,-1.4 2,-0.2 -2,-0.2 0.809 113.1 54.8 -72.5 -34.5 -51.9 -18.6 8.5 50 405 A E H X S+ 0 0 110 -4,-1.6 4,-1.4 1,-0.2 -2,-0.2 0.865 103.1 56.3 -66.0 -40.1 -54.4 -16.4 6.6 51 406 A E H X S+ 0 0 25 -4,-1.9 4,-1.5 1,-0.2 -1,-0.2 0.843 108.1 47.5 -60.8 -39.1 -56.0 -15.3 10.0 52 407 A A H X S+ 0 0 0 -4,-1.0 4,-1.8 2,-0.2 -1,-0.2 0.836 106.7 56.7 -72.0 -37.0 -52.6 -14.1 11.3 53 408 A E H < S+ 0 0 78 -4,-1.4 4,-0.4 2,-0.2 -2,-0.2 0.824 108.7 47.2 -63.5 -35.8 -51.8 -12.1 8.0 54 409 A V H >< S+ 0 0 41 -4,-1.4 3,-1.1 2,-0.2 4,-0.4 0.920 112.4 49.5 -69.9 -47.2 -55.1 -10.1 8.5 55 410 A M H >< S+ 0 0 2 -4,-1.5 3,-0.7 1,-0.3 -2,-0.2 0.775 105.7 57.4 -62.5 -32.7 -54.3 -9.4 12.2 56 411 A M T 3< S+ 0 0 9 -4,-1.8 247,-1.6 1,-0.2 -1,-0.3 0.613 105.2 51.8 -75.0 -14.8 -50.8 -8.2 11.3 57 412 A K T < S+ 0 0 51 -3,-1.1 2,-0.6 -4,-0.4 -1,-0.2 0.453 96.7 77.9 -98.5 -6.4 -52.3 -5.6 8.9 58 413 A L < - 0 0 12 -3,-0.7 2,-0.5 -4,-0.4 243,-0.2 -0.931 61.8-173.3-111.2 111.1 -54.7 -4.1 11.7 59 414 A S + 0 0 1 241,-1.8 251,-0.2 -2,-0.6 243,-0.1 -0.928 22.4 135.7-112.6 115.9 -53.0 -1.8 14.2 60 415 A H > - 0 0 5 -2,-0.5 3,-2.0 3,-0.3 251,-0.1 -0.960 57.3-122.5-152.8 136.8 -55.0 -0.5 17.3 61 416 A P T 3 S+ 0 0 5 0, 0.0 250,-0.1 0, 0.0 4,-0.1 0.661 113.9 53.5 -57.7 -14.0 -53.9 -0.3 21.0 62 417 A K T 3 S+ 0 0 2 80,-0.1 81,-2.3 2,-0.1 2,-0.4 0.049 96.1 80.9-108.3 22.6 -56.9 -2.5 21.9 63 418 A L B < S-f 143 0B 1 -3,-2.0 -3,-0.3 79,-0.3 81,-0.2 -0.994 86.1-106.7-130.0 135.2 -56.1 -5.4 19.5 64 419 A V - 0 0 1 79,-2.0 2,-0.3 -2,-0.4 -2,-0.1 -0.275 34.2-142.0 -62.1 141.2 -53.5 -8.2 20.1 65 420 A Q - 0 0 1 -4,-0.1 16,-2.2 -6,-0.1 2,-0.4 -0.826 4.3-141.9-109.4 149.0 -50.2 -8.0 18.1 66 421 A L E - E 0 80A 1 -2,-0.3 14,-0.3 14,-0.2 3,-0.1 -0.888 10.6-160.0-112.1 140.7 -48.1 -10.8 16.5 67 422 A Y E - 0 0 22 12,-2.3 2,-0.3 -2,-0.4 13,-0.2 0.822 68.1 -72.2 -81.8 -35.4 -44.3 -11.1 16.3 68 423 A G E - E 0 79A 0 11,-1.4 11,-2.6 -64,-0.0 2,-0.3 -0.977 49.0 -77.2 168.8-165.6 -44.6 -13.5 13.4 69 424 A V E -aE 3 78A 3 -67,-3.2 -65,-3.1 -2,-0.3 2,-0.6 -0.978 19.0-143.8-130.5 141.7 -45.5 -17.0 12.2 70 425 A C E + E 0 77A 6 7,-3.1 7,-2.0 -2,-0.3 -65,-0.1 -0.926 35.3 151.6-106.8 108.6 -43.7 -20.5 12.4 71 426 A L + 0 0 81 -2,-0.6 -1,-0.1 -67,-0.4 5,-0.1 0.535 47.4 84.5-113.9 -15.5 -44.5 -22.4 9.1 72 427 A E S S+ 0 0 136 -68,-0.4 2,-0.3 1,-0.1 4,-0.1 0.955 91.4 35.5 -56.4 -64.9 -41.4 -24.7 8.7 73 428 A Q S S- 0 0 53 2,-0.1 -1,-0.1 0, 0.0 -3,-0.0 -0.774 94.3 -89.4-102.1 142.8 -42.3 -27.7 10.8 74 429 A A S S+ 0 0 83 -2,-0.3 2,-0.1 2,-0.1 -3,-0.1 -0.712 105.7 51.8 -90.2 137.7 -45.8 -29.3 11.4 75 430 A P S S- 0 0 80 0, 0.0 -2,-0.1 0, 0.0 -1,-0.1 0.429 91.7-144.7 -74.6 136.6 -47.8 -28.6 13.6 76 431 A I - 0 0 6 -5,-0.1 -37,-2.2 -2,-0.1 2,-0.3 -0.284 17.0-161.9 -69.5 154.2 -47.6 -24.9 12.5 77 432 A C E -DE 38 70A 8 -7,-2.0 -7,-3.1 -39,-0.2 2,-0.4 -0.993 17.3-132.2-144.8 151.3 -47.9 -22.0 15.1 78 433 A L E -DE 37 69A 5 -41,-1.9 -41,-2.4 -2,-0.3 2,-0.8 -0.845 20.2-138.8-102.1 135.0 -48.5 -18.3 15.5 79 434 A V E +DE 36 68A 0 -11,-2.6 -12,-2.3 -2,-0.4 -11,-1.4 -0.854 30.1 177.8 -99.4 104.8 -46.2 -16.1 17.6 80 435 A F E -DE 35 66A 11 -45,-2.6 -45,-2.1 -2,-0.8 -14,-0.2 -0.613 36.9 -94.9-101.3 164.3 -48.3 -13.6 19.7 81 436 A E E -D 34 0A 29 -16,-2.2 2,-0.4 -47,-0.2 -47,-0.2 -0.569 50.5-106.9 -75.7 138.4 -47.3 -10.9 22.3 82 437 A F - 0 0 48 -49,-1.3 2,-0.6 -2,-0.2 -49,-0.1 -0.605 25.7-153.9 -76.5 125.9 -47.7 -12.3 25.8 83 438 A M > - 0 0 18 -2,-0.4 3,-1.3 1,-0.1 53,-0.2 -0.907 8.4-148.8-100.5 111.4 -50.7 -11.0 27.8 84 439 A E T 3 S+ 0 0 101 -2,-0.6 52,-0.2 1,-0.2 -1,-0.1 0.747 89.3 42.5 -50.1 -40.5 -49.8 -11.3 31.6 85 440 A H T 3 S- 0 0 95 50,-1.9 -1,-0.2 1,-0.3 51,-0.2 0.248 98.0-138.6-101.7 14.8 -53.3 -11.9 32.9 86 441 A G < - 0 0 30 -3,-1.3 49,-3.2 49,-0.4 -1,-0.3 -0.147 53.3 -7.4 65.5-159.9 -54.7 -14.4 30.4 87 442 A C B > -G 134 0B 26 47,-0.2 4,-2.1 1,-0.1 3,-0.5 -0.424 61.7-124.3 -73.9 144.9 -58.2 -14.4 28.9 88 443 A L H > S+ 0 0 0 45,-2.7 4,-2.1 42,-0.7 43,-0.2 0.838 107.9 59.0 -54.0 -42.5 -61.0 -12.0 30.2 89 444 A S H > S+ 0 0 26 41,-1.1 4,-1.0 44,-0.3 -1,-0.2 0.863 112.7 38.5 -57.6 -42.6 -63.4 -14.9 31.0 90 445 A D H > S+ 0 0 108 -3,-0.5 4,-2.0 40,-0.2 -1,-0.2 0.845 113.4 55.6 -76.8 -39.0 -61.0 -16.6 33.4 91 446 A Y H X S+ 0 0 24 -4,-2.1 4,-1.6 1,-0.2 -2,-0.2 0.828 107.0 50.3 -63.0 -37.6 -59.7 -13.2 34.9 92 447 A L H < S+ 0 0 0 -4,-2.1 -1,-0.2 2,-0.2 -2,-0.2 0.859 112.4 46.2 -69.4 -40.0 -63.2 -12.1 35.9 93 448 A R H >< S+ 0 0 45 -4,-1.0 3,-0.7 -5,-0.2 -2,-0.2 0.849 114.2 47.1 -71.3 -39.7 -64.0 -15.4 37.7 94 449 A T H 3< S+ 0 0 103 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.828 119.1 39.7 -71.8 -36.2 -60.7 -15.6 39.6 95 450 A Q T >< S+ 0 0 73 -4,-1.6 3,-1.5 -5,-0.2 4,-0.4 0.003 86.9 149.5-102.8 25.7 -60.9 -11.9 40.7 96 451 A R T < + 0 0 102 -3,-0.7 -3,-0.1 1,-0.2 86,-0.0 -0.348 64.6 20.6 -63.9 134.6 -64.7 -12.1 41.4 97 452 A G T 3 S+ 0 0 63 2,-0.1 -1,-0.2 -2,-0.1 -4,-0.1 0.294 109.2 80.0 87.7 -6.1 -66.0 -9.8 44.2 98 453 A L S < S+ 0 0 138 -3,-1.5 2,-0.2 2,-0.1 -2,-0.2 0.546 71.0 98.2-103.4 -15.4 -62.9 -7.5 43.9 99 454 A F - 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