==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-DEC-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 01-OCT-12 4HCT . COMPND 2 MOLECULE: TYROSINE-PROTEIN KINASE ITK/TSK; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR C.W.ZAPF,B.S.GERSTENBERGER,L.XING,D.C.LIMBURG,D.R.ANDERSON,N . 265 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13002.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 186 70.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 38 14.3 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 . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 14 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 42 15.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 78 29.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.1 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 1 0 2 0 0 1 1 0 1 1 0 0 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 . 2 0 1 1 1 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 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 1 354 A G > 0 0 85 0, 0.0 3,-2.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 157.1 -18.9 15.6 20.1 2 355 A K T 3 + 0 0 187 1,-0.3 0, 0.0 68,-0.0 0, 0.0 0.711 360.0 65.8 -46.1 -35.6 -17.6 12.4 21.8 3 356 A W T 3 S+ 0 0 40 67,-0.1 68,-2.5 2,-0.1 2,-0.5 0.645 85.3 86.3 -66.6 -18.4 -14.1 12.6 20.0 4 357 A V B < -a 71 0A 42 -3,-2.3 2,-0.5 66,-0.2 68,-0.2 -0.758 66.5-160.9 -87.5 128.2 -13.4 15.8 22.0 5 358 A I - 0 0 2 66,-2.7 69,-0.3 -2,-0.5 68,-0.3 -0.950 13.2-132.9-110.2 130.1 -11.8 15.1 25.5 6 359 A D > - 0 0 72 -2,-0.5 3,-2.1 66,-0.1 4,-0.1 -0.498 20.5-120.4 -78.2 147.5 -11.9 17.8 28.2 7 360 A P G > S+ 0 0 40 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 0.846 114.0 62.7 -58.3 -29.3 -8.6 18.4 30.1 8 361 A S G 3 S+ 0 0 106 1,-0.3 -2,-0.0 3,-0.0 22,-0.0 0.606 94.9 62.4 -66.9 -16.7 -10.5 17.5 33.4 9 362 A E G < S+ 0 0 56 -3,-2.1 21,-2.5 20,-0.1 2,-0.4 0.373 99.8 65.0 -89.5 1.6 -11.0 14.0 31.9 10 363 A L E < -B 29 0A 13 -3,-1.8 2,-0.4 19,-0.2 19,-0.2 -0.972 55.6-173.1-128.0 145.7 -7.2 13.3 31.7 11 364 A T E -B 28 0A 73 17,-1.9 17,-1.4 -2,-0.4 2,-0.5 -0.982 19.7-137.3-129.4 149.0 -4.4 12.9 34.3 12 365 A F E +B 27 0A 95 -2,-0.4 15,-0.3 15,-0.2 3,-0.1 -0.883 23.5 172.7-105.2 127.5 -0.7 12.6 33.6 13 366 A V E - 0 0 84 13,-3.2 2,-0.3 -2,-0.5 14,-0.2 0.852 60.8 -28.7-101.3 -49.0 1.1 10.0 35.6 14 367 A Q E -B 26 0A 123 12,-1.4 12,-3.2 0, 0.0 -1,-0.4 -0.979 69.8 -83.3-162.6 162.1 4.6 9.8 34.2 15 368 A E E -B 25 0A 126 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.479 24.3-172.6 -71.4 144.4 6.5 10.3 31.0 16 369 A I E - 0 0 85 8,-3.3 2,-0.3 1,-0.3 9,-0.2 0.804 57.8 -82.8 -94.2 -53.4 6.7 7.5 28.4 17 370 A G E -B 24 0A 29 7,-1.8 7,-2.8 0, 0.0 2,-0.4 -0.932 52.3 -51.7 167.9 178.9 9.2 9.3 26.1 18 371 A S E -B 23 0A 112 -2,-0.3 5,-0.2 5,-0.2 2,-0.1 -0.629 49.8-176.0 -80.1 128.4 9.8 11.9 23.4 19 372 A G E > -B 22 0A 36 3,-2.7 2,-0.6 -2,-0.4 3,-0.6 -0.217 49.4 -55.1-100.8-161.2 7.6 11.4 20.3 20 373 A Q T 3 S- 0 0 73 1,-0.2 -1,-0.1 -2,-0.1 3,-0.0 -0.754 121.5 -15.1 -83.5 117.5 7.8 13.4 17.1 21 374 A F T 3 S+ 0 0 33 -2,-0.6 20,-2.7 19,-0.1 2,-0.3 0.700 132.8 41.7 63.6 23.9 7.4 17.1 18.0 22 375 A G E < S-B 19 0A 19 -3,-0.6 -3,-2.7 18,-0.2 2,-0.2 -0.860 83.0 -91.8 171.8 158.5 6.1 16.4 21.5 23 376 A L E -B 18 0A 44 16,-0.4 16,-2.6 -2,-0.3 2,-0.5 -0.496 29.1-143.6 -82.5 144.7 6.2 14.4 24.6 24 377 A V E -BC 17 38A 30 -7,-2.8 -8,-3.3 14,-0.2 -7,-1.8 -0.949 20.0-169.9-111.2 127.0 4.2 11.2 25.3 25 378 A H E -BC 15 37A 30 12,-2.8 12,-2.9 -2,-0.5 2,-0.4 -0.888 23.8-126.5-114.0 153.4 2.9 10.6 28.8 26 379 A L E +BC 14 36A 22 -12,-3.2 -13,-3.2 -2,-0.3 -12,-1.4 -0.768 51.5 141.8 -88.7 134.9 1.2 7.7 30.5 27 380 A G E -BC 12 35A 0 8,-2.6 8,-2.8 -2,-0.4 2,-0.4 -0.868 46.5 -97.1-157.3-173.8 -2.0 8.8 32.1 28 381 A Y E -BC 11 34A 121 -17,-1.4 -17,-1.9 -2,-0.3 2,-0.5 -0.932 19.5-148.8-117.0 147.6 -5.6 7.9 32.8 29 382 A W E >> -BC 10 33A 33 4,-2.6 3,-2.2 -2,-0.4 4,-0.7 -0.978 39.8 -97.5-117.6 123.7 -8.8 8.9 30.9 30 383 A L T 34 S- 0 0 95 -21,-2.5 -21,-0.1 -2,-0.5 3,-0.1 -0.029 97.9 -11.5 -45.6 125.3 -11.9 9.3 33.0 31 384 A N T 34 S+ 0 0 158 1,-0.2 -1,-0.3 0, 0.0 -22,-0.0 0.550 130.2 70.6 57.9 15.2 -14.3 6.2 33.1 32 385 A K T <4 S- 0 0 139 -3,-2.2 2,-0.3 1,-0.2 -2,-0.2 0.644 91.6 -74.7-120.4 -83.4 -12.3 4.6 30.3 33 386 A D E < -C 29 0A 104 -4,-0.7 -4,-2.6 -3,-0.1 -1,-0.2 -0.951 50.9 -58.8-166.9-179.8 -8.7 3.3 30.7 34 387 A K E -C 28 0A 80 -2,-0.3 50,-0.7 -6,-0.2 2,-0.3 -0.579 63.0-175.6 -70.5 142.4 -5.0 3.9 31.0 35 388 A V E -CD 27 83A 0 -8,-2.8 -8,-2.6 -2,-0.2 2,-0.5 -0.918 32.3-120.8-140.9 163.6 -3.9 5.9 27.9 36 389 A A E -CD 26 82A 11 46,-2.5 46,-3.1 -2,-0.3 2,-0.5 -0.931 32.2-159.7-104.2 131.3 -0.8 7.3 26.2 37 390 A I E -CD 25 81A 0 -12,-2.9 -12,-2.8 -2,-0.5 2,-0.5 -0.967 4.6-158.1-119.7 120.4 -1.2 11.1 25.7 38 391 A K E -CD 24 80A 32 42,-2.7 42,-2.2 -2,-0.5 2,-0.6 -0.849 2.8-158.1 -95.7 126.5 0.8 13.1 23.2 39 392 A T E - D 0 79A 28 -16,-2.6 2,-0.5 -2,-0.5 -16,-0.4 -0.920 17.2-154.3 -97.6 113.3 1.3 16.9 23.8 40 393 A I - 0 0 10 38,-2.1 38,-0.5 -2,-0.6 -18,-0.2 -0.813 13.9-122.9 -94.9 128.9 2.1 18.4 20.3 41 394 A R > - 0 0 123 -20,-2.7 3,-1.6 -2,-0.5 4,-0.4 -0.331 38.5 -91.6 -66.1 148.0 4.1 21.6 20.1 42 395 A E T 3 S+ 0 0 106 1,-0.2 -1,-0.1 2,-0.1 34,-0.0 -0.237 108.7 19.9 -60.6 141.1 2.5 24.6 18.4 43 396 A G T 3 S+ 0 0 54 2,-0.3 -1,-0.2 -3,-0.1 112,-0.1 0.278 95.2 100.3 85.6 -10.8 3.3 24.9 14.7 44 397 A A S < S+ 0 0 1 -3,-1.6 111,-2.4 -23,-0.1 112,-0.5 0.807 86.6 22.6 -79.1 -30.9 4.4 21.2 14.2 45 398 A M B S-F 154 0B 16 -4,-0.4 2,-1.4 109,-0.2 -2,-0.3 -0.939 82.2-104.7-134.6 159.2 1.1 20.0 12.7 46 399 A S > - 0 0 25 107,-2.3 4,-2.1 -2,-0.3 5,-0.1 -0.690 39.7-177.1 -78.6 95.0 -1.9 21.3 10.8 47 400 A E H > S+ 0 0 38 -2,-1.4 4,-3.0 1,-0.2 -1,-0.2 0.895 78.3 53.0 -65.5 -38.1 -4.2 21.0 13.8 48 401 A E H > S+ 0 0 142 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.906 109.4 47.9 -64.5 -41.4 -7.3 22.1 11.8 49 402 A D H > S+ 0 0 77 2,-0.2 4,-1.1 1,-0.2 -1,-0.2 0.904 114.8 47.7 -63.3 -40.6 -6.7 19.5 9.1 50 403 A F H >X S+ 0 0 1 -4,-2.1 4,-1.2 2,-0.2 3,-0.7 0.944 109.1 51.4 -66.5 -44.7 -6.3 16.9 11.9 51 404 A I H >< S+ 0 0 33 -4,-3.0 3,-0.6 1,-0.3 4,-0.5 0.899 108.6 53.3 -61.1 -35.3 -9.4 18.0 13.8 52 405 A E H 3< S+ 0 0 148 -4,-2.1 -1,-0.3 1,-0.2 4,-0.2 0.783 116.6 38.2 -67.2 -29.9 -11.4 17.7 10.6 53 406 A E H S+ 0 0 99 -4,-0.5 4,-0.6 2,-0.2 -1,-0.2 0.877 114.1 50.2 -59.0 -38.6 -13.7 11.3 13.7 56 409 A V H >4 S+ 0 0 84 -4,-0.2 3,-1.2 1,-0.2 4,-0.3 0.937 111.8 47.2 -62.2 -51.5 -12.9 9.5 10.4 57 410 A M H >< S+ 0 0 14 -4,-2.6 3,-1.5 1,-0.3 11,-0.2 0.826 104.9 60.7 -59.0 -38.8 -9.5 8.1 11.8 58 411 A M H 3< S+ 0 0 40 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.704 95.1 63.0 -67.6 -17.4 -11.2 7.0 14.9 59 412 A K T << S+ 0 0 148 -3,-1.2 2,-2.0 -4,-0.6 -1,-0.3 0.580 75.5 93.5 -81.8 -10.2 -13.5 4.6 12.9 60 413 A L < + 0 0 21 -3,-1.5 2,-0.6 -4,-0.3 8,-0.1 -0.571 59.7 164.4 -81.0 76.2 -10.4 2.7 11.7 61 414 A S + 0 0 78 -2,-2.0 5,-0.1 6,-0.1 -2,-0.0 -0.880 4.6 141.9-104.4 112.7 -10.9 0.2 14.5 62 415 A H > - 0 0 48 -2,-0.6 3,-2.3 3,-0.4 54,-0.0 -0.951 57.1-119.1-149.1 141.3 -9.0 -3.0 14.2 63 416 A P T 3 S+ 0 0 87 0, 0.0 4,-0.1 0, 0.0 53,-0.1 0.683 114.3 51.7 -56.0 -21.0 -7.3 -5.1 16.9 64 417 A K T 3 S+ 0 0 35 80,-0.1 81,-2.8 51,-0.1 2,-0.4 0.194 97.0 83.0-101.7 16.2 -3.9 -4.7 15.1 65 418 A L B < S-g 145 0C 1 -3,-2.3 2,-0.4 79,-0.3 -3,-0.4 -0.983 83.4-122.0-119.2 129.8 -4.2 -0.9 14.9 66 419 A V - 0 0 8 79,-2.9 81,-0.2 -2,-0.4 2,-0.2 -0.576 40.8-126.0 -68.5 124.9 -3.3 1.4 17.8 67 420 A Q - 0 0 24 -2,-0.4 16,-2.4 -4,-0.1 2,-0.5 -0.488 7.4-139.8 -82.4 139.3 -6.5 3.4 18.4 68 421 A L E - E 0 82A 12 14,-0.2 14,-0.2 -11,-0.2 3,-0.1 -0.851 20.4-176.1 -88.8 123.1 -6.9 7.1 18.5 69 422 A Y E - 0 0 57 12,-3.2 2,-0.3 -2,-0.5 13,-0.2 0.701 51.0 -63.1 -93.8 -27.7 -9.4 7.7 21.5 70 423 A G E - E 0 81A 0 11,-1.2 11,-2.6 -65,-0.0 2,-0.4 -0.969 44.8 -91.6 163.4-175.2 -9.8 11.5 21.1 71 424 A V E -aE 4 80A 0 -68,-2.5 -66,-2.7 -2,-0.3 2,-0.8 -0.996 12.4-151.5-136.7 133.1 -8.4 15.0 21.2 72 425 A C E + E 0 79A 9 7,-2.8 7,-2.5 -2,-0.4 -66,-0.1 -0.906 32.0 157.3-104.2 102.2 -8.0 17.5 24.0 73 426 A L + 0 0 57 -2,-0.8 -1,-0.1 -68,-0.3 5,-0.1 0.341 34.7 106.6-113.9 6.7 -8.1 20.8 22.1 74 427 A E S S+ 0 0 131 -69,-0.3 2,-0.3 1,-0.1 -1,-0.1 0.886 90.5 11.0 -53.2 -47.9 -9.3 23.3 24.8 75 428 A Q S S- 0 0 117 2,-0.2 -1,-0.1 -3,-0.1 4,-0.1 -0.930 94.9 -67.4-135.7 156.7 -5.8 24.9 25.1 76 429 A A S S+ 0 0 64 -2,-0.3 2,-0.1 1,-0.1 -35,-0.1 -0.665 109.5 50.7 -79.0 133.3 -2.4 24.9 23.4 77 430 A P S S- 0 0 67 0, 0.0 -2,-0.2 0, 0.0 -36,-0.1 0.494 89.6-146.0 -80.0 142.7 -0.5 22.5 23.4 78 431 A I - 0 0 7 -38,-0.5 -38,-2.1 -5,-0.1 2,-0.4 -0.369 10.2-138.1 -72.4 155.1 -3.3 20.2 22.1 79 432 A C E -DE 39 72A 13 -7,-2.5 -7,-2.8 -40,-0.2 2,-0.4 -0.951 8.3-157.1-117.5 139.0 -3.3 16.6 23.3 80 433 A L E -DE 38 71A 5 -42,-2.2 -42,-2.7 -2,-0.4 2,-0.5 -0.940 15.6-148.8-111.4 135.1 -3.9 13.5 21.3 81 434 A V E +DE 37 70A 0 -11,-2.6 -12,-3.2 -2,-0.4 -11,-1.2 -0.921 20.7 176.3-114.5 126.5 -5.1 10.4 23.4 82 435 A F E -DE 36 68A 39 -46,-3.1 -46,-2.5 -2,-0.5 -14,-0.2 -0.858 39.9 -83.8-127.9 161.6 -4.2 6.9 22.3 83 436 A E E -D 35 0A 36 -16,-2.4 2,-0.5 -2,-0.3 -48,-0.2 -0.368 54.4-115.4 -55.3 130.9 -4.5 3.3 23.3 84 437 A F - 0 0 55 -50,-0.7 2,-0.7 -57,-0.1 -1,-0.1 -0.670 22.4-157.4 -81.4 125.2 -1.6 2.5 25.7 85 438 A M > - 0 0 14 -2,-0.5 3,-1.5 1,-0.1 52,-0.2 -0.894 5.7-157.7-106.5 100.8 0.8 -0.0 24.3 86 439 A E T 3 S+ 0 0 107 -2,-0.7 52,-0.2 1,-0.3 -1,-0.1 0.753 84.4 43.6 -54.6 -32.6 2.6 -1.5 27.4 87 440 A H T 3 S- 0 0 98 50,-2.3 -1,-0.3 1,-0.2 51,-0.2 0.391 97.9-145.0-102.7 8.6 5.8 -2.8 25.8 88 441 A G < + 0 0 30 -3,-1.5 49,-3.0 49,-0.5 -1,-0.2 -0.155 48.4 3.0 71.2-162.0 6.5 0.2 23.6 89 442 A C B > -H 136 0C 33 47,-0.2 4,-2.1 1,-0.1 47,-0.3 -0.328 56.4-134.5 -67.2 142.3 8.1 0.4 20.1 90 443 A L H > S+ 0 0 0 45,-3.3 4,-2.6 42,-0.8 5,-0.3 0.847 102.0 63.4 -65.3 -34.0 9.0 -2.8 18.2 91 444 A S H > S+ 0 0 6 41,-0.9 4,-2.4 44,-0.3 -1,-0.2 0.965 112.0 34.8 -56.7 -52.8 12.4 -1.3 17.2 92 445 A D H > S+ 0 0 86 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.850 113.0 61.0 -72.4 -31.6 13.6 -1.1 20.9 93 446 A Y H < S+ 0 0 31 -4,-2.1 4,-0.3 1,-0.2 -1,-0.2 0.908 112.6 37.9 -61.5 -41.6 11.7 -4.3 21.9 94 447 A L H >< S+ 0 0 1 -4,-2.6 3,-1.3 2,-0.2 -2,-0.2 0.922 114.9 53.4 -74.2 -45.7 13.8 -6.3 19.3 95 448 A R H >< S+ 0 0 85 -4,-2.4 3,-0.6 -5,-0.3 -2,-0.2 0.846 111.0 45.9 -61.1 -34.7 17.1 -4.4 20.0 96 449 A T T 3< S+ 0 0 112 -4,-2.3 -1,-0.3 1,-0.2 -2,-0.2 0.498 117.1 45.2 -84.6 -6.8 17.0 -5.0 23.7 97 450 A Q T X S+ 0 0 57 -3,-1.3 3,-2.2 -4,-0.3 4,-0.5 0.083 73.7 156.4-127.5 26.8 16.1 -8.7 23.3 98 451 A R T < + 0 0 124 -3,-0.6 -3,-0.1 1,-0.3 103,-0.0 -0.215 69.1 27.1 -53.2 134.2 18.5 -9.9 20.6 99 452 A G T 3 S+ 0 0 67 2,-0.2 -1,-0.3 1,-0.0 102,-0.0 0.220 102.2 87.1 95.1 -11.9 19.0 -13.6 20.8 100 453 A L < + 0 0 111 -3,-2.2 2,-0.4 -6,-0.2 -2,-0.1 0.860 67.7 79.1 -86.1 -40.7 15.6 -14.4 22.4 101 454 A F - 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