==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 17-FEB-10 2KUI . COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE PKNB; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR P.BARTHE,G.MUKAMOLOVA,C.ROUMESTAND,M.COHEN-GONSAUD . 272 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16719.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 167 61.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 30 11.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 31 11.4 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 . 0 0.0 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 . 1 0.4 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 . 33 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 20 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 34 12.5 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 0 0 0 0 0 0 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 0 0 0 1 0 2 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 . 3 1 5 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 ANTIPARALLEL BRIDGES PER LADDER . 6 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 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 0 128 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-112.6 -77.2 8.5 -17.5 2 356 A I - 0 0 169 1,-0.1 2,-0.2 2,-0.0 0, 0.0 -0.542 360.0-117.7 -76.0 130.1 -75.3 5.4 -18.5 3 357 A T - 0 0 76 -2,-0.3 -1,-0.1 1,-0.2 53,-0.1 -0.451 12.2-156.9 -69.8 133.7 -71.6 6.0 -18.9 4 358 A R S S+ 0 0 196 -2,-0.2 2,-0.2 2,-0.1 -1,-0.2 0.538 75.1 96.4 -84.2 -10.3 -70.2 5.4 -22.3 5 359 A D S S- 0 0 55 50,-0.1 2,-0.4 52,-0.1 52,-0.2 -0.523 81.0-123.3 -71.7 150.6 -66.9 5.0 -20.4 6 360 A V E -A 56 0A 66 50,-2.9 50,-3.1 -2,-0.2 2,-0.5 -0.778 6.3-131.4-113.9 142.3 -66.3 1.4 -19.8 7 361 A Q E -A 55 0A 103 -2,-0.4 48,-0.2 48,-0.3 46,-0.2 -0.805 25.6-138.3 -95.0 126.6 -65.7 -0.4 -16.5 8 362 A V - 0 0 5 44,-2.3 2,-0.1 46,-0.8 15,-0.1 -0.760 14.1-121.2 -97.3 121.3 -62.7 -2.6 -16.7 9 363 A P - 0 0 82 0, 0.0 2,-0.3 0, 0.0 44,-0.1 -0.346 27.0-144.0 -62.3 135.8 -62.8 -6.1 -15.1 10 364 A D - 0 0 26 1,-0.1 9,-0.0 -2,-0.1 38,-0.0 -0.742 22.0-177.7-105.1 149.8 -60.2 -6.6 -12.4 11 365 A V > + 0 0 27 -2,-0.3 3,-0.6 4,-0.1 4,-0.3 0.092 27.5 153.1-134.6 20.1 -58.3 -9.8 -11.8 12 366 A R T 3 + 0 0 116 1,-0.2 34,-0.2 2,-0.1 36,-0.1 -0.133 51.2 55.4 -52.5 146.5 -56.2 -8.8 -8.7 13 367 A G T 3 S+ 0 0 56 32,-1.7 -1,-0.2 34,-0.1 33,-0.1 0.366 98.0 69.1 105.1 0.8 -55.2 -11.6 -6.4 14 368 A Q S < S- 0 0 107 -3,-0.6 2,-0.3 1,-0.3 -2,-0.1 0.638 99.5 -51.9-111.1 -89.3 -53.5 -13.7 -9.0 15 369 A S > - 0 0 31 -4,-0.3 4,-2.1 29,-0.2 -1,-0.3 -0.945 37.4-110.2-152.6 165.5 -50.3 -12.6 -10.6 16 370 A S H > S+ 0 0 28 -2,-0.3 4,-3.2 2,-0.2 5,-0.3 0.939 117.6 51.9 -63.4 -46.1 -48.8 -9.6 -12.4 17 371 A A H > S+ 0 0 74 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.888 110.8 45.8 -59.5 -45.5 -48.8 -11.5 -15.7 18 372 A D H > S+ 0 0 61 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.916 115.8 46.6 -67.3 -41.4 -52.4 -12.5 -15.5 19 373 A A H X S+ 0 0 8 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.956 116.5 42.7 -65.8 -49.0 -53.5 -9.0 -14.5 20 374 A I H X S+ 0 0 43 -4,-3.2 4,-3.3 1,-0.2 5,-0.2 0.895 111.0 58.1 -64.2 -38.2 -51.4 -7.3 -17.1 21 375 A A H X S+ 0 0 41 -4,-2.5 4,-2.2 -5,-0.3 -1,-0.2 0.881 105.9 49.1 -58.6 -42.0 -52.5 -9.9 -19.7 22 376 A T H X S+ 0 0 37 -4,-1.9 4,-1.6 2,-0.2 -1,-0.2 0.960 116.1 41.2 -65.7 -49.0 -56.1 -9.0 -19.2 23 377 A L H X>S+ 0 0 17 -4,-1.9 5,-2.9 1,-0.2 4,-0.9 0.919 114.5 51.7 -65.5 -42.6 -55.6 -5.3 -19.5 24 378 A Q H ><5S+ 0 0 111 -4,-3.3 3,-0.6 1,-0.2 -1,-0.2 0.875 106.3 55.1 -64.5 -38.4 -53.2 -5.7 -22.4 25 379 A N H 3<5S+ 0 0 128 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.887 109.5 47.4 -59.9 -39.1 -55.7 -7.9 -24.3 26 380 A R H 3<5S- 0 0 181 -4,-1.6 -1,-0.3 -5,-0.1 -2,-0.2 0.615 124.0-105.0 -81.4 -12.4 -58.3 -5.2 -24.0 27 381 A G T <<5S+ 0 0 44 -4,-0.9 -3,-0.2 -3,-0.6 2,-0.1 0.517 74.3 138.7 100.3 7.3 -55.9 -2.6 -25.2 28 382 A F < - 0 0 7 -5,-2.9 -1,-0.3 -6,-0.2 2,-0.3 -0.439 42.4-139.0 -81.7 159.5 -55.2 -1.0 -21.9 29 383 A K E -b 61 0B 113 31,-3.0 33,-2.7 -2,-0.1 2,-0.3 -0.748 13.6-152.6-115.2 161.8 -51.9 0.1 -20.7 30 384 A I E -b 62 0B 39 31,-0.3 2,-0.5 -2,-0.3 33,-0.2 -0.916 11.2-143.6-134.2 157.4 -50.3 -0.2 -17.3 31 385 A R E -b 63 0B 134 31,-2.7 33,-3.3 -2,-0.3 2,-0.5 -0.996 18.1-157.7-120.2 126.8 -47.8 1.5 -15.1 32 386 A T E -b 64 0B 65 -2,-0.5 2,-0.6 31,-0.2 33,-0.2 -0.902 2.9-163.1-108.3 125.1 -45.7 -0.7 -13.0 33 387 A L E -b 65 0B 69 31,-2.6 33,-2.7 -2,-0.5 2,-0.4 -0.943 7.3-156.7-111.7 119.7 -44.0 0.7 -9.9 34 388 A Q E -b 66 0B 113 -2,-0.6 33,-0.2 31,-0.1 31,-0.0 -0.777 9.8-175.8 -96.6 139.3 -41.2 -1.2 -8.3 35 389 A K E -b 67 0B 51 31,-0.6 33,-3.2 -2,-0.4 5,-0.1 -0.997 29.3-116.0-131.3 127.5 -40.1 -0.9 -4.7 36 390 A P E S+b 68 0B 77 0, 0.0 33,-0.2 0, 0.0 3,-0.1 -0.396 80.3 34.8 -63.3 142.9 -37.1 -2.7 -3.2 37 391 A D S S- 0 0 52 32,-2.0 3,-0.4 31,-0.7 31,-0.3 0.312 74.7-119.0 87.0 148.0 -37.8 -5.3 -0.5 38 392 A S S S+ 0 0 69 1,-0.2 -1,-0.1 29,-0.1 31,-0.1 0.243 92.6 94.2-103.1 12.0 -40.8 -7.6 -0.2 39 393 A T S S+ 0 0 123 2,-0.1 -1,-0.2 -3,-0.1 -2,-0.1 0.690 85.3 61.6 -73.4 -18.1 -42.0 -6.2 3.2 40 394 A I S S- 0 0 56 -3,-0.4 -5,-0.1 1,-0.2 27,-0.0 -0.816 123.2 -48.0-104.5 151.2 -44.2 -4.0 1.0 41 395 A P S S- 0 0 56 0, 0.0 -1,-0.2 0, 0.0 -6,-0.1 0.231 71.4-113.9 -23.3 114.8 -46.8 -5.6 -1.4 42 396 A P - 0 0 51 0, 0.0 4,-0.2 0, 0.0 26,-0.1 -0.016 29.1 -97.7 -56.1 160.3 -45.2 -8.5 -3.4 43 397 A D S S+ 0 0 78 24,-0.5 2,-0.3 23,-0.2 -27,-0.1 0.627 104.7 84.9 -58.0 -12.9 -44.7 -8.3 -7.1 44 398 A H S S- 0 0 97 -29,-0.1 2,-0.5 -28,-0.1 3,-0.2 -0.667 97.6 -97.3 -91.9 148.5 -47.9 -10.3 -7.5 45 399 A V + 0 0 2 -2,-0.3 -32,-1.7 1,-0.2 3,-0.1 -0.487 56.4 149.7 -77.8 117.2 -51.1 -8.4 -7.5 46 400 A I S S+ 0 0 110 -2,-0.5 2,-0.3 1,-0.5 -1,-0.2 0.605 76.5 12.9-106.7 -28.8 -52.8 -8.4 -4.2 47 401 A G - 0 0 39 -3,-0.2 -1,-0.5 18,-0.2 18,-0.4 -0.962 65.6-170.0-146.7 158.0 -54.4 -5.1 -4.7 48 402 A T - 0 0 47 -2,-0.3 16,-0.1 -3,-0.1 -38,-0.0 -0.751 34.4 -87.1-137.9-178.6 -55.0 -2.8 -7.5 49 403 A D > - 0 0 68 14,-0.5 3,-1.2 -2,-0.2 4,-0.4 -0.857 29.9-130.7-102.1 132.2 -56.2 0.8 -8.1 50 404 A P T 3> S+ 0 0 76 0, 0.0 4,-0.6 0, 0.0 -1,-0.1 0.419 87.9 97.5 -64.3 3.1 -60.0 1.3 -8.5 51 405 A A T >4 S+ 0 0 26 1,-0.2 3,-1.0 2,-0.2 -43,-0.2 0.946 89.5 42.3 -52.9 -47.6 -59.3 3.4 -11.7 52 406 A A T <4 S+ 0 0 3 -3,-1.2 -44,-2.3 1,-0.3 -1,-0.2 0.824 109.6 58.1 -69.9 -29.0 -60.1 0.2 -13.7 53 407 A N T 34 S+ 0 0 65 -4,-0.4 -1,-0.3 -46,-0.2 2,-0.2 0.534 101.1 70.1 -81.4 -6.1 -63.0 -0.5 -11.4 54 408 A T S << S- 0 0 81 -3,-1.0 -46,-0.8 -4,-0.6 2,-0.8 -0.665 107.1 -90.0-101.9 160.7 -64.4 2.8 -12.3 55 409 A S E +A 7 0A 41 -2,-0.2 -48,-0.3 -48,-0.2 2,-0.2 -0.681 62.7 163.8 -76.5 113.1 -65.8 3.5 -15.8 56 410 A V E -A 6 0A 23 -50,-3.1 -50,-2.9 -2,-0.8 2,-0.2 -0.741 43.6 -83.9-123.7 170.0 -62.9 4.8 -17.8 57 411 A S - 0 0 63 -2,-0.2 2,-0.8 -52,-0.2 3,-0.5 -0.543 53.0-101.5 -74.2 141.1 -62.0 5.3 -21.5 58 412 A A S S+ 0 0 75 1,-0.2 -1,-0.1 -2,-0.2 -51,-0.0 -0.540 109.0 40.4 -69.1 108.9 -60.7 2.2 -23.2 59 413 A G S S+ 0 0 43 -2,-0.8 -1,-0.2 1,-0.1 2,-0.1 0.638 79.1 138.4 121.4 37.8 -57.0 2.7 -23.4 60 414 A D - 0 0 71 -3,-0.5 -31,-3.0 -31,-0.1 2,-0.6 -0.429 54.1-108.0-100.0 179.1 -56.0 4.2 -20.0 61 415 A E E -b 29 0B 106 -33,-0.2 2,-0.5 -2,-0.1 -31,-0.3 -0.943 27.1-159.0-116.4 115.0 -53.0 3.3 -17.9 62 416 A I E -b 30 0B 8 -33,-2.7 -31,-2.7 -2,-0.6 2,-0.3 -0.798 16.0-130.2 -97.9 129.5 -53.6 1.4 -14.7 63 417 A T E -b 31 0B 47 -2,-0.5 -14,-0.5 -33,-0.2 2,-0.4 -0.597 20.0-164.4 -79.8 131.2 -51.0 1.6 -12.0 64 418 A V E -b 32 0B 10 -33,-3.3 -31,-2.6 -2,-0.3 2,-0.6 -0.965 14.6-136.0-119.1 134.3 -49.8 -1.7 -10.5 65 419 A N E +b 33 0B 69 -18,-0.4 2,-0.3 -2,-0.4 -19,-0.2 -0.815 31.5 172.1 -95.4 120.8 -47.9 -1.8 -7.3 66 420 A V E -b 34 0B 17 -33,-2.7 -31,-0.6 -2,-0.6 2,-0.4 -0.918 18.2-155.4-128.4 149.1 -44.9 -4.1 -7.4 67 421 A S E -b 35 0B 3 -2,-0.3 -24,-0.5 -33,-0.2 2,-0.2 -0.963 11.6-140.2-126.2 149.0 -42.0 -4.9 -5.0 68 422 A T E -b 36 0B 70 -33,-3.2 -31,-0.7 -2,-0.4 3,-0.1 -0.628 36.0 -82.1-103.7 157.9 -38.6 -6.2 -5.8 69 423 A G S S- 0 0 44 -2,-0.2 -32,-2.0 -33,-0.2 -1,-0.2 0.182 71.6 -46.4 -53.9 179.8 -36.7 -8.8 -3.8 70 424 A P - 0 0 100 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.107 64.4-108.2 -56.7 142.8 -34.5 -8.1 -0.6 71 425 A E + 0 0 93 -3,-0.1 55,-0.9 -35,-0.1 2,-0.3 -0.573 46.2 160.4 -81.1 126.0 -32.1 -5.2 -0.8 72 426 A Q E -C 125 0C 92 -2,-0.4 2,-0.4 53,-0.2 53,-0.2 -0.950 24.8-141.2-136.1 155.5 -28.5 -5.9 -1.0 73 427 A R E -C 124 0C 138 51,-3.1 51,-3.0 -2,-0.3 2,-0.4 -0.949 11.3-130.1-122.8 143.7 -25.7 -3.8 -2.1 74 428 A E E -C 123 0C 143 -2,-0.4 49,-0.3 49,-0.3 48,-0.2 -0.740 39.3-108.1 -86.3 139.0 -22.7 -4.5 -4.0 75 429 A I - 0 0 14 47,-2.5 2,-0.1 -2,-0.4 15,-0.1 -0.552 30.1-135.3 -78.8 122.0 -19.6 -3.2 -2.3 76 430 A P - 0 0 47 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.461 21.1-115.3 -70.9 148.6 -18.1 -0.1 -4.0 77 431 A D + 0 0 138 -2,-0.1 2,-0.3 44,-0.1 44,-0.0 -0.634 36.8 179.7 -87.5 145.1 -14.3 -0.0 -4.5 78 432 A V - 0 0 31 -2,-0.3 2,-0.2 11,-0.0 5,-0.1 -0.957 37.3 -87.2-143.3 153.1 -12.3 2.6 -2.7 79 433 A S > - 0 0 61 -2,-0.3 3,-1.6 1,-0.1 7,-0.2 -0.476 35.3-132.4 -64.5 137.0 -8.7 3.6 -2.4 80 434 A T T 3 S+ 0 0 56 1,-0.3 33,-3.3 -2,-0.2 3,-0.2 0.690 105.3 53.7 -69.1 -21.2 -7.0 1.7 0.4 81 435 A L T 3 S+ 0 0 133 31,-0.2 2,-0.8 1,-0.2 -1,-0.3 0.594 95.1 74.1 -88.6 -11.0 -5.4 4.8 1.8 82 436 A T <> + 0 0 50 -3,-1.6 4,-2.0 1,-0.2 3,-0.4 -0.559 49.0 156.5-108.6 66.4 -8.8 6.5 2.1 83 437 A Y H > S+ 0 0 74 -2,-0.8 4,-2.7 1,-0.2 5,-0.3 0.834 73.8 61.6 -53.4 -38.5 -10.4 4.7 5.0 84 438 A A H > S+ 0 0 72 -3,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.897 107.4 43.1 -58.9 -42.7 -12.6 7.7 5.5 85 439 A E H > S+ 0 0 73 -3,-0.4 4,-2.7 2,-0.2 -1,-0.2 0.868 111.2 57.0 -71.0 -36.2 -14.1 7.2 2.1 86 440 A A H X S+ 0 0 3 -4,-2.0 4,-2.0 -7,-0.2 -2,-0.2 0.967 110.3 41.2 -60.4 -52.6 -14.4 3.5 2.7 87 441 A V H X S+ 0 0 22 -4,-2.7 4,-1.9 1,-0.2 -1,-0.2 0.864 114.2 55.0 -63.6 -36.5 -16.5 3.8 5.8 88 442 A K H X S+ 0 0 118 -4,-1.6 4,-3.0 -5,-0.3 -1,-0.2 0.918 106.2 52.1 -59.2 -45.8 -18.4 6.5 4.0 89 443 A K H X S+ 0 0 70 -4,-2.7 4,-0.8 1,-0.2 -2,-0.2 0.872 108.4 48.2 -64.2 -39.8 -19.1 4.2 1.2 90 444 A L H < S+ 0 0 5 -4,-2.0 6,-2.0 2,-0.2 7,-0.2 0.874 113.5 49.4 -68.0 -33.0 -20.5 1.4 3.4 91 445 A T H >< S+ 0 0 80 -4,-1.9 3,-1.6 1,-0.2 -2,-0.2 0.924 110.8 47.9 -70.1 -42.7 -22.7 4.0 5.1 92 446 A A H 3< S+ 0 0 71 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.636 103.4 65.8 -71.0 -15.5 -23.9 5.3 1.8 93 447 A A T 3< S- 0 0 14 -4,-0.8 2,-1.0 -5,-0.2 -1,-0.3 0.350 116.3-113.8 -86.9 2.9 -24.5 1.7 0.9 94 448 A G S < S+ 0 0 46 -3,-1.6 -1,-0.1 1,-0.1 32,-0.1 -0.621 102.5 65.9 106.4 -76.6 -27.2 1.5 3.6 95 449 A F - 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