==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 28-OCT-11 3UE4 . COMPND 2 MOLECULE: TYROSINE-PROTEIN KINASE ABL1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.G.BOXER,N.M.LEVINSON . 538 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26343.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 369 68.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 1.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 86 16.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 1 0.2 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 . 31 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 67 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 164 30.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.5 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 3 2 0 1 2 0 1 1 0 1 2 1 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 . 1 4 3 2 1 2 3 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 . 4 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 1 233 A D 0 0 100 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -26.6 5.1 21.4 -26.8 2 234 A K + 0 0 170 2,-0.1 0, 0.0 1,-0.1 0, 0.0 0.121 360.0 74.8 90.4 -21.3 7.0 18.3 -28.2 3 235 A W S S+ 0 0 54 68,-0.1 69,-2.7 2,-0.1 2,-0.3 0.464 81.4 101.4 -85.8 -8.2 4.9 18.1 -31.4 4 236 A E B +a 72 0A 41 67,-0.2 2,-0.3 69,-0.1 69,-0.2 -0.592 51.6 170.7 -81.8 134.1 7.0 21.1 -32.3 5 237 A M - 0 0 26 67,-2.0 2,-0.3 -2,-0.3 69,-0.1 -0.892 39.8 -85.8-138.3 167.9 10.0 20.6 -34.6 6 238 A E > - 0 0 124 -2,-0.3 3,-2.1 1,-0.2 4,-0.3 -0.599 26.6-142.3 -74.7 129.6 12.6 22.5 -36.6 7 239 A R G > S+ 0 0 55 -2,-0.3 3,-1.1 1,-0.3 -1,-0.2 0.769 104.4 65.3 -59.3 -25.3 11.3 23.5 -40.0 8 240 A T G 3 S+ 0 0 94 1,-0.2 -1,-0.3 3,-0.1 -2,-0.1 0.493 84.4 75.2 -74.6 -6.0 14.9 22.8 -41.1 9 241 A D G < S+ 0 0 38 -3,-2.1 21,-1.8 21,-0.1 2,-0.4 0.690 92.8 60.3 -77.8 -21.2 14.2 19.1 -40.1 10 242 A I E < -B 29 0A 10 -3,-1.1 2,-0.5 -4,-0.3 19,-0.2 -0.861 67.0-157.0-108.0 140.6 12.2 18.7 -43.3 11 243 A T E -B 28 0A 66 17,-2.3 17,-2.1 -2,-0.4 2,-0.2 -0.981 23.0-127.3-112.8 131.0 13.3 19.0 -46.9 12 244 A M E +B 27 0A 61 -2,-0.5 15,-0.2 15,-0.2 3,-0.1 -0.484 30.9 171.8 -71.7 141.5 10.5 19.8 -49.4 13 245 A K E - 0 0 109 13,-2.6 2,-0.3 1,-0.3 14,-0.2 0.779 55.9 -7.2-117.8 -58.7 10.4 17.4 -52.4 14 246 A H E -B 26 0A 108 12,-1.4 12,-3.3 0, 0.0 -1,-0.3 -0.994 61.1-115.6-144.6 140.9 7.4 17.9 -54.7 15 247 A K E -B 25 0A 108 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.562 26.0-176.5 -65.8 132.5 4.1 19.9 -54.6 16 248 A L E - 0 0 93 8,-3.7 2,-0.3 1,-0.5 9,-0.2 0.602 55.4 -76.3-104.7 -20.5 1.2 17.5 -54.4 17 249 A G E +B 24 0A 30 7,-1.4 7,-3.1 2,-0.0 -1,-0.5 -0.972 60.4 150.4 155.1-162.6 -1.5 20.1 -54.6 18 250 A G E +B 23 0A 52 5,-0.3 5,-0.3 -2,-0.3 21,-0.0 -0.474 16.3 152.0 125.3 169.3 -3.1 22.7 -52.4 19 251 A G + 0 0 52 3,-0.8 4,-0.3 -2,-0.2 -2,-0.0 0.200 69.5 78.2-157.6 -73.4 -4.9 26.1 -52.1 20 252 A Q S S- 0 0 70 2,-0.5 3,-0.1 0, 0.0 -2,-0.0 0.016 106.8 -12.2-178.2 -94.7 -6.5 25.6 -49.8 21 253 A Y S S- 0 0 15 1,-0.7 2,-0.2 19,-0.1 30,-0.1 0.157 134.6 -43.0-104.9 -13.8 -6.3 25.4 -46.1 22 254 A G S S- 0 0 6 19,-0.1 -3,-0.8 20,-0.0 -1,-0.7 -0.830 76.5 -77.1 166.0 161.7 -2.7 25.5 -47.3 23 255 A E E -BC 18 40A 30 17,-0.8 17,-2.8 -5,-0.3 2,-0.4 -0.469 44.1-132.7 -80.3 155.6 -0.6 23.9 -50.1 24 256 A V E -BC 17 39A 41 -7,-3.1 -8,-3.7 15,-0.2 -7,-1.4 -0.921 21.2-173.9-121.8 133.3 0.6 20.3 -49.7 25 257 A Y E -BC 15 38A 52 13,-2.8 13,-2.7 -2,-0.4 2,-0.5 -0.904 29.3-127.5-123.4 144.8 4.1 18.8 -50.3 26 258 A E E +BC 14 37A 39 -12,-3.3 -13,-2.6 -2,-0.3 -12,-1.4 -0.801 50.1 169.9 -77.9 128.8 5.8 15.4 -50.4 27 259 A G E -BC 12 36A 0 9,-3.3 9,-2.6 -2,-0.5 2,-0.4 -0.798 33.7-122.0-135.3-179.4 8.7 15.9 -48.1 28 260 A V E -BC 11 35A 29 -17,-2.1 -17,-2.3 7,-0.3 2,-1.1 -0.988 9.3-147.2-132.7 121.7 11.5 14.1 -46.2 29 261 A W E >>> -BC 10 34A 26 5,-2.9 3,-1.9 -2,-0.4 5,-1.4 -0.780 25.0-155.6 -84.0 97.8 11.9 14.1 -42.5 30 262 A K G >45S+ 0 0 103 -21,-1.8 3,-1.5 -2,-1.1 -1,-0.2 0.816 81.2 55.4 -53.0 -50.0 15.7 13.9 -42.6 31 263 A K G 345S+ 0 0 134 -22,-0.3 -1,-0.3 1,-0.3 -21,-0.1 0.530 121.4 32.7 -67.9 -2.1 16.7 12.3 -39.3 32 264 A Y G <45S- 0 0 134 -3,-1.9 -1,-0.3 2,-0.1 -2,-0.2 0.315 102.5-128.7-124.3 4.0 14.4 9.3 -40.0 33 265 A S T <<5 + 0 0 108 -3,-1.5 2,-0.5 -4,-0.6 -3,-0.2 0.950 57.2 157.8 42.9 58.2 14.9 9.4 -43.8 34 266 A L E < -C 29 0A 79 -5,-1.4 -5,-2.9 50,-0.0 2,-0.3 -0.936 47.6-132.8-125.0 119.4 11.2 9.4 -44.0 35 267 A T E +C 28 0A 53 -2,-0.5 50,-0.6 -7,-0.2 2,-0.3 -0.522 40.8 170.4 -63.8 130.9 8.8 10.5 -46.8 36 268 A V E -CD 27 84A 0 -9,-2.6 -9,-3.3 -2,-0.3 2,-0.5 -0.902 35.2-115.9-137.1 163.6 6.2 12.6 -45.2 37 269 A A E -CD 26 83A 15 46,-2.3 46,-2.6 -2,-0.3 2,-0.5 -0.917 29.7-162.9-105.4 135.3 3.3 14.9 -46.3 38 270 A V E -CD 25 82A 0 -13,-2.7 -13,-2.8 -2,-0.5 2,-0.4 -0.968 9.4-158.5-123.2 120.1 3.6 18.5 -45.3 39 271 A K E -CD 24 81A 31 42,-2.8 42,-2.3 -2,-0.5 2,-0.3 -0.831 22.6-162.7 -92.5 137.2 0.8 21.1 -45.3 40 272 A T E -CD 23 80A 10 -17,-2.8 -17,-0.8 -2,-0.4 2,-0.4 -0.867 22.3-159.0-126.2 151.3 2.2 24.6 -45.5 41 273 A L E - D 0 79A 10 38,-1.1 38,-1.2 -2,-0.3 -19,-0.1 -0.910 12.1-157.2-130.8 105.5 0.9 28.2 -44.9 42 274 A K - 0 0 128 -2,-0.4 -1,-0.2 36,-0.2 2,-0.1 0.922 69.0 -7.4 -46.2 -72.1 2.9 30.8 -46.7 43 275 A E S S- 0 0 155 34,-0.1 36,-0.1 35,-0.1 33,-0.0 -0.285 87.4 -80.1-114.0-160.3 2.2 33.9 -44.6 44 276 A D + 0 0 48 -2,-0.1 4,-0.2 33,-0.1 -2,-0.0 0.934 65.5 155.6 -76.0 -49.6 -0.1 34.8 -41.7 45 277 A T > - 0 0 72 1,-0.2 3,-0.6 2,-0.1 4,-0.2 0.333 64.8 -78.0 47.5 178.5 -3.4 35.4 -43.5 46 278 A M T > S+ 0 0 43 1,-0.2 3,-0.7 2,-0.1 4,-0.4 0.675 124.6 69.9 -79.2 -19.8 -6.9 35.1 -42.0 47 279 A E T 3> + 0 0 54 1,-0.2 4,-1.1 2,-0.1 -1,-0.2 0.035 68.8 93.0 -92.9 25.4 -6.6 31.3 -42.3 48 280 A V H <> S+ 0 0 9 -3,-0.6 4,-1.9 2,-0.2 5,-0.2 0.839 83.0 53.7 -83.8 -36.5 -4.0 30.9 -39.5 49 281 A E H <> S+ 0 0 90 -3,-0.7 4,-1.7 1,-0.2 -2,-0.1 0.953 106.9 53.2 -58.7 -51.0 -6.6 30.3 -36.9 50 282 A E H > S+ 0 0 76 -4,-0.4 4,-2.0 1,-0.2 -1,-0.2 0.914 106.7 55.8 -41.0 -53.6 -8.0 27.5 -39.1 51 283 A F H X S+ 0 0 0 -4,-1.1 4,-2.4 1,-0.2 3,-0.3 0.938 109.2 39.6 -51.5 -63.6 -4.5 26.1 -39.3 52 284 A L H X S+ 0 0 61 -4,-1.9 4,-3.1 1,-0.2 -1,-0.2 0.698 107.6 65.7 -69.5 -19.3 -3.7 25.6 -35.6 53 285 A K H X S+ 0 0 112 -4,-1.7 4,-2.2 -5,-0.2 -1,-0.2 0.979 108.1 40.4 -58.0 -56.3 -7.3 24.4 -35.0 54 286 A E H X S+ 0 0 14 -4,-2.0 4,-2.7 -3,-0.3 5,-0.2 0.965 115.7 51.4 -51.3 -59.6 -6.4 21.4 -37.2 55 287 A A H X S+ 0 0 2 -4,-2.4 4,-1.2 1,-0.2 -2,-0.2 0.924 110.1 48.5 -46.8 -55.6 -3.0 21.1 -35.6 56 288 A A H >X S+ 0 0 48 -4,-3.1 3,-0.8 1,-0.2 4,-0.6 0.936 114.1 45.8 -50.9 -53.6 -4.4 21.1 -32.1 57 289 A V H >< S+ 0 0 22 -4,-2.2 3,-1.3 1,-0.2 -1,-0.2 0.878 104.8 60.2 -61.4 -42.7 -7.1 18.5 -32.8 58 290 A M H >< S+ 0 0 5 -4,-2.7 3,-1.0 1,-0.3 11,-0.4 0.771 97.9 60.0 -60.5 -26.9 -4.8 16.1 -34.7 59 291 A K H << S+ 0 0 53 -4,-1.2 -1,-0.3 -3,-0.8 -2,-0.2 0.820 98.4 59.0 -67.9 -29.5 -2.6 15.7 -31.6 60 292 A E T << S+ 0 0 97 -3,-1.3 2,-0.4 -4,-0.6 -1,-0.2 0.367 96.5 83.2 -81.4 5.3 -5.6 14.3 -29.6 61 293 A I < + 0 0 7 -3,-1.0 8,-0.3 -4,-0.1 2,-0.3 -0.926 41.6 162.8-127.4 134.8 -6.1 11.5 -32.1 62 294 A K + 0 0 151 -2,-0.4 5,-0.1 6,-0.1 6,-0.0 -0.888 20.1 132.0-150.3 114.0 -4.6 8.0 -32.6 63 295 A H > - 0 0 27 3,-0.4 3,-2.4 -2,-0.3 55,-0.1 -0.953 58.0-117.8-163.6 140.2 -6.1 5.2 -34.6 64 296 A P T 3 S+ 0 0 93 0, 0.0 4,-0.1 0, 0.0 54,-0.1 0.694 117.4 42.4 -52.6 -23.8 -4.8 2.7 -37.3 65 297 A N T 3 S+ 0 0 17 81,-0.1 82,-2.8 49,-0.1 2,-0.4 0.065 98.6 86.4-118.7 24.0 -7.3 4.2 -39.8 66 298 A L B < S-f 147 0B 1 -3,-2.4 -3,-0.4 80,-0.3 82,-0.2 -0.993 92.4-101.0-121.0 132.7 -6.8 7.8 -39.0 67 299 A V - 0 0 6 80,-2.2 2,-0.5 -2,-0.4 82,-0.1 -0.298 43.3-123.7 -56.0 119.8 -4.0 9.8 -40.7 68 300 A Q - 0 0 46 -2,-0.1 16,-1.6 -4,-0.1 2,-0.2 -0.506 14.1-139.3 -77.6 116.6 -1.1 10.0 -38.1 69 301 A L E + E 0 83A 3 -2,-0.5 14,-0.2 -11,-0.4 3,-0.1 -0.490 23.4 175.7 -66.8 137.4 0.2 13.4 -37.1 70 302 A L E - 0 0 46 12,-3.5 2,-0.3 1,-0.4 13,-0.2 0.720 54.8 -26.2-112.8 -39.2 4.0 13.5 -36.8 71 303 A G E - E 0 82A 0 11,-1.6 11,-2.6 -66,-0.0 -1,-0.4 -0.984 47.4-144.2-169.4 169.0 4.9 17.1 -36.1 72 304 A V E -aE 4 81A 0 -69,-2.7 -67,-2.0 -2,-0.3 2,-0.4 -0.963 6.6-153.9-141.9 155.0 4.1 20.7 -36.5 73 305 A C E + E 0 80A 2 7,-2.3 7,-1.8 -2,-0.3 -69,-0.1 -0.893 35.4 145.6-132.5 103.8 5.9 24.1 -37.0 74 306 A T + 0 0 37 -2,-0.4 5,-0.1 5,-0.2 -1,-0.1 0.032 39.7 91.5-135.1 24.3 3.8 26.8 -35.5 75 307 A R S S- 0 0 166 1,-0.4 -1,-0.1 3,-0.2 4,-0.1 0.785 101.9 -16.9 -91.3 -31.9 6.1 29.5 -34.1 76 308 A E S S- 0 0 97 2,-0.3 -1,-0.4 -33,-0.0 -33,-0.0 -0.971 93.5 -30.9-165.5 158.4 6.3 31.6 -37.2 77 309 A P S S+ 0 0 60 0, 0.0 2,-0.2 0, 0.0 -35,-0.1 -0.286 103.2 51.7 -58.1 144.6 5.7 31.6 -41.0 78 310 A P S S- 0 0 42 0, 0.0 2,-0.4 0, 0.0 -2,-0.3 0.639 82.9-149.8 -75.2 170.3 5.8 29.4 -42.9 79 311 A F E -D 41 0A 11 -38,-1.2 -38,-1.1 -2,-0.2 2,-0.5 -0.888 8.3-158.2-112.1 139.0 3.6 27.0 -41.0 80 312 A Y E -DE 40 73A 22 -7,-1.8 -7,-2.3 -2,-0.4 2,-0.5 -0.954 16.1-177.1-121.0 124.9 4.0 23.2 -41.2 81 313 A I E -DE 39 72A 5 -42,-2.3 -42,-2.8 -2,-0.5 2,-0.5 -0.977 21.5-161.6-105.9 131.2 1.6 20.4 -40.5 82 314 A I E +DE 38 71A 0 -11,-2.6 -12,-3.5 -2,-0.5 -11,-1.6 -0.957 16.0 164.8-122.9 120.3 3.4 17.1 -40.9 83 315 A T E -DE 37 69A 24 -46,-2.6 -46,-2.3 -2,-0.5 -14,-0.2 -0.744 44.9 -81.4-120.8 169.7 1.6 13.7 -41.4 84 316 A E E -D 36 0A 42 -16,-1.6 2,-0.6 -2,-0.2 -48,-0.2 -0.321 55.9-102.9 -62.5 158.9 2.5 10.2 -42.5 85 317 A F - 0 0 58 -50,-0.6 2,-1.0 -49,-0.1 -1,-0.1 -0.782 22.7-151.6 -93.1 120.1 2.6 9.9 -46.3 86 318 A M > - 0 0 15 -2,-0.6 3,-2.0 1,-0.2 53,-0.3 -0.783 14.9-155.8 -92.3 101.7 -0.4 8.1 -47.8 87 319 A T T 3 S+ 0 0 74 -2,-1.0 53,-0.2 1,-0.3 -1,-0.2 0.771 83.0 41.0 -57.2 -38.0 1.3 6.7 -50.9 88 320 A Y T 3 S- 0 0 135 51,-2.4 -1,-0.3 1,-0.3 52,-0.2 0.423 99.7-141.5 -94.0 4.6 -1.7 6.3 -53.3 89 321 A G E < +G 139 0B 27 -3,-2.0 50,-2.3 50,-0.5 -1,-0.3 -0.240 53.3 5.5 70.8-157.2 -3.4 9.6 -52.4 90 322 A N E > -G 138 0B 40 48,-0.2 4,-1.5 1,-0.1 48,-0.3 -0.139 62.6-127.9 -69.0 156.7 -7.1 10.2 -52.1 91 323 A L H > S+ 0 0 0 46,-2.1 4,-2.7 43,-1.2 44,-0.2 0.777 101.8 59.7 -78.0 -29.1 -9.7 7.4 -52.4 92 324 A L H > S+ 0 0 24 42,-0.5 4,-2.3 45,-0.3 -1,-0.2 0.966 110.6 39.7 -63.4 -55.1 -11.9 9.0 -55.0 93 325 A D H > S+ 0 0 67 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.907 115.7 55.6 -60.1 -39.3 -9.1 9.2 -57.7 94 326 A Y H X S+ 0 0 25 -4,-1.5 4,-1.1 1,-0.2 -2,-0.2 0.931 108.4 45.1 -57.9 -50.2 -8.0 5.8 -56.5 95 327 A L H < S+ 0 0 0 -4,-2.7 3,-0.5 1,-0.2 -1,-0.2 0.911 113.5 51.3 -60.3 -44.1 -11.4 4.1 -57.1 96 328 A R H < S+ 0 0 122 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.860 118.1 36.0 -62.8 -35.9 -11.8 5.8 -60.5 97 329 A E H < S+ 0 0 149 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.478 94.3 112.0 -99.6 -4.3 -8.4 4.7 -61.7 98 330 A C S < S- 0 0 27 -4,-1.1 2,-0.8 -3,-0.5 -3,-0.1 -0.063 75.4-106.8 -74.2 170.1 -8.0 1.2 -60.2 99 331 A N >> - 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