==== 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 4HCU . COMPND 2 MOLECULE: TYROSINE-PROTEIN KINASE ITK/TSK; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.HAN,N.CASPERS . 263 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12879.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 181 68.8 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 14.4 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 . 11 4.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 15.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 78 29.7 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 0 2 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 1 356 A W 0 0 99 0, 0.0 68,-2.3 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 -15.5 -14.1 12.7 19.8 2 357 A V B -a 69 0A 68 66,-0.2 2,-0.5 68,-0.1 68,-0.2 -0.764 360.0-162.8 -90.9 130.1 -13.4 15.8 21.9 3 358 A I - 0 0 4 66,-2.6 69,-0.3 -2,-0.4 68,-0.3 -0.953 14.6-133.1-113.6 128.8 -11.9 15.1 25.4 4 359 A D > - 0 0 75 -2,-0.5 3,-2.3 66,-0.1 4,-0.2 -0.512 21.4-117.4 -77.5 148.8 -12.0 17.8 28.1 5 360 A P G > S+ 0 0 39 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 0.843 115.2 61.0 -55.1 -31.8 -8.8 18.6 30.1 6 361 A S G 3 S+ 0 0 104 1,-0.3 22,-0.0 3,-0.0 -2,-0.0 0.588 95.1 63.7 -69.1 -13.5 -10.5 17.5 33.3 7 362 A E G < S+ 0 0 56 -3,-2.3 21,-2.6 20,-0.1 2,-0.4 0.387 98.2 66.5 -90.9 1.2 -11.0 14.0 31.7 8 363 A L E < -B 27 0A 11 -3,-1.6 2,-0.4 19,-0.2 19,-0.2 -0.958 56.1-172.4-126.0 144.8 -7.2 13.4 31.6 9 364 A T E -B 26 0A 87 17,-1.9 17,-1.8 -2,-0.4 2,-0.5 -0.998 18.5-139.5-132.4 139.2 -4.5 12.9 34.2 10 365 A F E +B 25 0A 90 -2,-0.4 15,-0.3 15,-0.2 3,-0.1 -0.833 23.4 171.7 -97.5 128.2 -0.8 12.8 33.5 11 366 A V E - 0 0 82 13,-3.1 2,-0.3 -2,-0.5 14,-0.2 0.843 59.9 -30.3-101.1 -51.9 1.1 10.1 35.6 12 367 A Q E -B 24 0A 124 12,-1.4 12,-3.3 0, 0.0 -1,-0.4 -0.979 69.0 -82.6-163.4 162.6 4.6 10.0 34.1 13 368 A E E -B 23 0A 121 -2,-0.3 10,-0.3 10,-0.3 3,-0.1 -0.486 25.0-173.9 -74.0 144.7 6.5 10.5 31.0 14 369 A I E - 0 0 86 8,-3.1 2,-0.3 1,-0.4 9,-0.2 0.818 60.2 -67.8 -96.5 -51.9 6.7 7.7 28.4 15 370 A G E -B 22 0A 29 7,-1.7 7,-2.8 2,-0.0 -1,-0.4 -0.944 50.1 -75.8 172.7 173.5 9.2 9.4 26.1 16 371 A S E -B 21 0A 108 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.529 27.3-164.5 -93.2 156.4 9.8 12.2 23.6 17 372 A G - 0 0 33 3,-1.0 3,-0.3 -2,-0.2 -2,-0.0 -0.812 39.5-105.7-126.0 165.6 8.9 12.7 20.0 18 373 A Q S S+ 0 0 136 -2,-0.3 3,-0.1 1,-0.2 -2,-0.0 0.817 123.0 29.6 -63.0 -28.4 10.3 15.2 17.4 19 374 A F S S- 0 0 34 1,-0.3 20,-2.4 19,-0.0 2,-0.3 0.365 129.4 -15.3-116.5 3.2 7.1 17.2 17.9 20 375 A G - 0 0 16 -3,-0.3 -3,-1.0 18,-0.2 -1,-0.3 -0.867 66.7 -84.7 169.2 164.9 6.0 16.6 21.5 21 376 A L E -B 16 0A 41 -2,-0.3 16,-2.6 -5,-0.2 2,-0.5 -0.568 30.9-142.5 -89.4 144.9 6.2 14.6 24.6 22 377 A V E -BC 15 36A 33 -7,-2.8 -8,-3.1 14,-0.2 -7,-1.7 -0.927 20.1-169.7-109.8 129.6 4.2 11.4 25.3 23 378 A H E -BC 13 35A 32 12,-2.8 12,-2.8 -2,-0.5 2,-0.4 -0.881 23.9-126.2-114.0 152.0 2.8 10.7 28.8 24 379 A L E +BC 12 34A 22 -12,-3.3 -13,-3.1 -2,-0.3 -12,-1.4 -0.798 52.5 141.0 -87.0 134.4 1.2 7.8 30.5 25 380 A G E -BC 10 33A 0 8,-2.7 8,-2.7 -2,-0.4 2,-0.4 -0.866 46.6 -96.3-157.0-172.7 -2.0 8.9 32.0 26 381 A Y E -BC 9 32A 123 -17,-1.8 -17,-1.9 -2,-0.3 2,-0.5 -0.934 18.5-149.2-117.8 149.3 -5.6 8.0 32.7 27 382 A W E >> -BC 8 31A 37 4,-2.6 3,-2.1 -2,-0.4 4,-0.8 -0.981 39.2-100.5-118.1 122.0 -8.8 8.9 30.7 28 383 A L T 34 S- 0 0 95 -21,-2.6 -21,-0.1 -2,-0.5 3,-0.0 -0.030 97.3 -8.9 -48.0 127.7 -11.9 9.4 32.9 29 384 A N T 34 S+ 0 0 154 1,-0.2 -1,-0.3 0, 0.0 -22,-0.0 0.573 130.6 68.7 59.4 15.1 -14.3 6.3 32.9 30 385 A K T <4 S- 0 0 141 -3,-2.1 2,-0.3 1,-0.2 -2,-0.2 0.607 92.6 -75.8-122.7 -81.2 -12.3 4.7 30.1 31 386 A D E < -C 27 0A 102 -4,-0.8 -4,-2.6 -3,-0.0 -1,-0.2 -0.963 50.7 -58.5-169.9 178.6 -8.7 3.4 30.6 32 387 A K E -C 26 0A 75 -2,-0.3 50,-0.7 -6,-0.2 2,-0.3 -0.548 63.2-177.6 -70.5 143.0 -5.0 4.0 31.0 33 388 A V E -CD 25 81A 0 -8,-2.7 -8,-2.7 -2,-0.2 2,-0.5 -0.927 33.4-117.3-140.4 165.3 -3.8 6.0 27.9 34 389 A A E -CD 24 80A 11 46,-2.6 46,-3.1 -2,-0.3 2,-0.5 -0.923 32.3-160.0-104.7 131.6 -0.8 7.5 26.1 35 390 A I E -CD 23 79A 0 -12,-2.8 -12,-2.8 -2,-0.5 2,-0.5 -0.974 3.9-160.8-119.0 121.0 -1.2 11.3 25.8 36 391 A K E -CD 22 78A 47 42,-2.8 42,-2.4 -2,-0.5 2,-0.4 -0.867 4.1-156.5 -99.2 126.9 0.9 13.2 23.2 37 392 A T E - D 0 77A 28 -16,-2.6 2,-0.5 -2,-0.5 40,-0.2 -0.851 15.5-150.7 -97.0 131.2 1.3 17.0 23.7 38 393 A I E - D 0 76A 9 38,-2.4 38,-0.5 -2,-0.4 -18,-0.2 -0.937 11.6-124.3-110.2 128.3 2.0 18.7 20.4 39 394 A R > - 0 0 120 -20,-2.4 3,-1.8 -2,-0.5 4,-0.4 -0.300 39.6 -93.1 -63.7 145.1 4.1 21.9 20.2 40 395 A E T 3 S+ 0 0 119 1,-0.2 -1,-0.1 2,-0.1 34,-0.0 -0.288 110.4 22.0 -57.4 137.4 2.4 24.9 18.4 41 396 A G T 3 S+ 0 0 47 2,-0.3 -1,-0.2 -3,-0.1 112,-0.1 0.302 96.8 95.7 89.7 -13.6 3.3 25.0 14.7 42 397 A A S < S+ 0 0 2 -3,-1.8 111,-2.5 -23,-0.1 112,-0.5 0.793 85.6 37.1 -79.1 -27.2 4.2 21.3 14.3 43 398 A M B S-F 152 0B 16 -4,-0.4 2,-1.6 109,-0.2 -2,-0.3 -0.932 79.0-118.6-128.6 149.2 0.8 20.1 13.1 44 399 A S > - 0 0 25 107,-2.3 4,-2.0 -2,-0.3 5,-0.1 -0.696 40.5-175.1 -81.7 90.2 -1.9 21.4 10.8 45 400 A E H > S+ 0 0 36 -2,-1.6 4,-2.8 1,-0.2 -1,-0.2 0.913 75.4 51.1 -61.8 -44.0 -4.3 21.3 13.7 46 401 A E H > S+ 0 0 136 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.901 110.2 49.8 -61.2 -42.5 -7.5 22.3 11.8 47 402 A D H > S+ 0 0 75 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.907 113.3 47.7 -61.5 -41.1 -6.8 19.6 9.1 48 403 A F H >X S+ 0 0 1 -4,-2.0 4,-1.3 2,-0.2 3,-0.6 0.939 109.2 51.2 -66.6 -44.8 -6.3 17.0 11.9 49 404 A I H 3< S+ 0 0 34 -4,-2.8 4,-0.5 1,-0.3 3,-0.5 0.891 108.9 53.0 -60.4 -37.5 -9.5 18.1 13.8 50 405 A E H 3< S+ 0 0 142 -4,-2.1 -1,-0.3 1,-0.2 4,-0.3 0.786 116.9 38.5 -61.8 -35.6 -11.5 17.7 10.5 51 406 A E H S+ 0 0 103 -4,-0.5 4,-1.0 1,-0.2 -1,-0.2 0.894 113.3 51.2 -57.8 -39.2 -13.7 11.3 13.6 54 409 A V H >4 S+ 0 0 85 -4,-0.3 3,-0.8 1,-0.2 4,-0.4 0.930 111.1 46.5 -63.6 -48.8 -12.7 9.5 10.3 55 410 A M H >< S+ 0 0 13 -4,-2.4 3,-1.3 1,-0.2 -1,-0.2 0.813 106.1 59.8 -60.8 -39.0 -9.4 8.2 11.7 56 411 A M H 3< S+ 0 0 48 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.772 96.8 61.0 -65.4 -23.5 -11.2 7.0 14.9 57 412 A K T << S+ 0 0 145 -4,-1.0 2,-2.1 -3,-0.8 -1,-0.3 0.611 78.3 91.6 -77.6 -13.6 -13.4 4.7 12.8 58 413 A L < + 0 0 20 -3,-1.3 2,-0.6 -4,-0.4 -1,-0.2 -0.528 61.6 164.1 -80.6 75.1 -10.3 2.8 11.5 59 414 A S + 0 0 77 -2,-2.1 5,-0.1 6,-0.1 -3,-0.0 -0.855 4.1 143.3-104.8 114.7 -10.7 0.4 14.4 60 415 A H > - 0 0 32 -2,-0.6 3,-2.3 3,-0.3 54,-0.0 -0.969 56.5-119.1-150.1 142.7 -8.9 -2.9 14.1 61 416 A P T 3 S+ 0 0 85 0, 0.0 53,-0.1 0, 0.0 4,-0.1 0.675 114.5 52.6 -60.0 -16.8 -7.1 -5.0 16.8 62 417 A K T 3 S+ 0 0 34 80,-0.1 81,-2.8 51,-0.1 2,-0.4 0.215 96.7 80.7-103.5 15.2 -3.8 -4.5 15.0 63 418 A L B < S-g 143 0C 0 -3,-2.3 2,-0.5 79,-0.3 -3,-0.3 -0.978 84.0-120.5-120.4 132.9 -4.0 -0.7 14.8 64 419 A V - 0 0 9 79,-2.9 81,-0.2 -2,-0.4 2,-0.2 -0.593 41.5-127.4 -69.3 121.0 -3.1 1.6 17.7 65 420 A Q - 0 0 23 -2,-0.5 16,-2.3 79,-0.1 2,-0.5 -0.500 6.9-139.1 -80.1 141.0 -6.4 3.5 18.3 66 421 A L E - E 0 80A 16 -11,-0.2 14,-0.2 -2,-0.2 3,-0.1 -0.807 19.8-176.1 -88.3 124.4 -6.8 7.3 18.5 67 422 A Y E - 0 0 60 12,-3.3 2,-0.3 -2,-0.5 13,-0.2 0.688 50.9 -61.5 -96.3 -25.9 -9.3 7.9 21.3 68 423 A G E - E 0 79A 0 11,-1.2 11,-2.6 -65,-0.0 2,-0.4 -0.958 44.1 -91.1 163.2-176.5 -9.7 11.6 21.0 69 424 A V E -aE 2 78A 0 -68,-2.3 -66,-2.6 -2,-0.3 2,-0.7 -0.993 13.5-153.6-133.7 131.5 -8.3 15.1 21.1 70 425 A C E + E 0 77A 9 7,-2.9 7,-2.6 -2,-0.4 -66,-0.1 -0.920 31.7 155.5-106.0 107.2 -8.0 17.6 24.0 71 426 A L + 0 0 58 -2,-0.7 -1,-0.1 -68,-0.3 5,-0.1 0.249 33.5 106.7-120.4 8.9 -8.1 21.0 22.2 72 427 A E S S+ 0 0 131 -69,-0.3 2,-0.3 1,-0.1 -1,-0.1 0.876 91.5 12.0 -59.0 -42.3 -9.3 23.5 24.9 73 428 A Q S S- 0 0 118 2,-0.2 -1,-0.1 -3,-0.1 -3,-0.0 -0.967 97.0 -69.4-138.0 153.0 -5.9 25.1 25.3 74 429 A A S S+ 0 0 65 -2,-0.3 2,-0.1 2,-0.1 -35,-0.1 -0.617 107.6 54.6 -75.9 136.2 -2.5 25.0 23.6 75 430 A P S S- 0 0 68 0, 0.0 -2,-0.2 0, 0.0 -36,-0.1 0.509 87.8-145.4 -79.2 143.2 -0.6 22.6 23.5 76 431 A I E -D 38 0A 7 -38,-0.5 -38,-2.4 -5,-0.1 2,-0.4 -0.392 11.8-141.1 -70.8 151.8 -3.3 20.3 22.1 77 432 A C E -DE 37 70A 11 -7,-2.6 -7,-2.9 -40,-0.2 2,-0.4 -0.969 7.8-155.2-116.8 142.0 -3.2 16.7 23.2 78 433 A L E -DE 36 69A 2 -42,-2.4 -42,-2.8 -2,-0.4 2,-0.5 -0.925 15.4-148.2-112.2 137.1 -3.9 13.5 21.3 79 434 A V E +DE 35 68A 0 -11,-2.6 -12,-3.3 -2,-0.4 -11,-1.2 -0.923 21.2 177.4-113.9 124.6 -5.1 10.5 23.3 80 435 A F E -DE 34 66A 38 -46,-3.1 -46,-2.6 -2,-0.5 -14,-0.2 -0.871 39.5 -85.8-126.4 159.4 -4.1 7.0 22.2 81 436 A E E -D 33 0A 32 -16,-2.3 2,-0.4 -2,-0.3 -48,-0.2 -0.387 54.2-115.4 -54.2 130.1 -4.5 3.4 23.2 82 437 A F - 0 0 59 -50,-0.7 2,-0.7 -57,-0.1 -1,-0.1 -0.644 22.9-157.0 -79.4 128.5 -1.6 2.6 25.6 83 438 A M > - 0 0 14 -2,-0.4 3,-1.5 1,-0.1 52,-0.2 -0.903 5.7-156.5-110.9 104.3 0.9 0.0 24.3 84 439 A E T 3 S+ 0 0 106 -2,-0.7 52,-0.2 1,-0.3 -1,-0.1 0.736 85.1 42.3 -56.9 -31.7 2.6 -1.5 27.3 85 440 A H T 3 S- 0 0 94 50,-2.3 -1,-0.3 1,-0.2 51,-0.2 0.375 97.4-147.5-103.5 8.0 5.9 -2.7 25.7 86 441 A G < + 0 0 29 -3,-1.5 49,-2.9 49,-0.5 -1,-0.2 -0.147 48.4 8.0 69.9-160.4 6.6 0.3 23.5 87 442 A C B > -H 134 0C 34 47,-0.2 4,-2.1 1,-0.1 47,-0.3 -0.323 56.6-137.4 -63.9 139.3 8.3 0.6 20.1 88 443 A L H > S+ 0 0 0 45,-3.0 4,-2.7 42,-0.8 5,-0.3 0.865 100.8 63.3 -65.5 -34.1 9.1 -2.5 18.2 89 444 A S H > S+ 0 0 6 41,-0.8 4,-2.3 44,-0.3 -1,-0.2 0.958 111.4 35.7 -55.5 -52.6 12.5 -1.1 17.2 90 445 A D H > S+ 0 0 84 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.853 113.1 60.0 -71.3 -32.5 13.7 -0.9 20.8 91 446 A Y H < S+ 0 0 33 -4,-2.1 4,-0.3 1,-0.2 -1,-0.2 0.907 112.0 39.4 -62.3 -40.1 11.8 -4.2 21.8 92 447 A L H >< S+ 0 0 1 -4,-2.7 3,-1.1 2,-0.2 -2,-0.2 0.918 115.4 51.6 -72.8 -47.1 13.9 -6.1 19.2 93 448 A R H >< S+ 0 0 86 -4,-2.3 3,-0.7 -5,-0.3 -2,-0.2 0.850 110.7 47.2 -62.0 -36.3 17.2 -4.3 19.9 94 449 A T T 3< S+ 0 0 111 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.542 117.5 43.7 -84.0 -6.3 17.1 -4.9 23.6 95 450 A Q T X S+ 0 0 57 -3,-1.1 3,-2.1 -4,-0.3 4,-0.5 0.047 73.9 155.0-129.4 29.2 16.2 -8.6 23.2 96 451 A R T < + 0 0 124 -3,-0.7 -3,-0.1 1,-0.3 103,-0.0 -0.268 68.2 29.1 -56.3 137.1 18.5 -9.8 20.5 97 452 A G T 3 S+ 0 0 68 2,-0.2 -1,-0.3 3,-0.0 102,-0.0 0.227 102.2 86.0 93.6 -7.5 19.1 -13.5 20.7 98 453 A L < + 0 0 111 -3,-2.1 2,-0.3 -6,-0.2 -2,-0.1 0.847 68.0 78.5 -90.0 -41.6 15.7 -14.3 22.3 99 454 A F - 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