==== 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 2KUF . COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE PKNB; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR P.BARTHE,G.MUKAMOLOVA,C.ROUMESTAND,M.COHEN-GONSAUD . 136 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8345.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 91 66.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 11.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 22 16.2 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 . 2 1.5 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 . 17 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 8 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 18 13.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.7 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 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 1 0 0 1 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 0 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 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 1 491 A G 0 0 120 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 174.4 -41.6 -4.0 -2.2 2 492 A P - 0 0 112 0, 0.0 3,-0.0 0, 0.0 0, 0.0 -0.486 360.0-160.5 -70.3 141.7 -39.6 -1.7 0.1 3 493 A A S S+ 0 0 66 -2,-0.2 54,-2.6 53,-0.1 55,-0.5 0.341 71.4 60.8-105.7 6.3 -37.5 0.8 -1.8 4 494 A T E +A 56 0A 78 52,-0.3 2,-0.3 53,-0.2 50,-0.1 -0.963 56.9 177.5-134.8 148.0 -35.2 1.6 1.0 5 495 A K E -A 55 0A 88 50,-3.1 50,-3.1 -2,-0.3 2,-0.4 -0.986 29.6-118.2-148.3 143.9 -32.9 -0.6 3.0 6 496 A D E -A 54 0A 89 -2,-0.3 48,-0.3 48,-0.3 45,-0.1 -0.729 30.9-129.2 -88.9 137.9 -30.4 0.1 5.8 7 497 A I E -A 53 0A 6 46,-2.6 45,-2.6 -2,-0.4 46,-0.6 -0.680 12.1-144.1 -89.6 134.4 -26.8 -0.6 5.0 8 498 A P - 0 0 40 0, 0.0 2,-0.6 0, 0.0 14,-0.0 -0.639 29.5-105.1 -84.7 156.4 -24.6 -2.6 7.3 9 499 A D - 0 0 97 -2,-0.2 2,-0.6 1,-0.1 37,-0.0 -0.746 29.4-170.4 -88.5 121.2 -21.0 -1.7 7.7 10 500 A V + 0 0 7 -2,-0.6 2,-0.6 2,-0.1 36,-0.3 -0.642 34.0 138.4-109.6 61.1 -18.8 -4.1 5.9 11 501 A A + 0 0 42 -2,-0.6 34,-0.2 34,-0.2 3,-0.1 -0.964 53.7 47.7-105.7 109.9 -15.6 -2.9 7.2 12 502 A G S S+ 0 0 51 32,-1.3 2,-0.1 1,-0.6 -1,-0.1 0.089 95.7 61.9 152.6 -29.4 -13.3 -5.7 8.1 13 503 A Q S S- 0 0 60 1,-0.2 31,-2.1 31,-0.1 -1,-0.6 -0.337 97.2 -60.2-107.8-169.7 -13.2 -8.1 5.2 14 504 A T B > -B 43 0B 74 29,-0.2 4,-3.0 -2,-0.1 29,-0.2 -0.415 47.1-117.2 -70.6 155.5 -12.1 -7.8 1.6 15 505 A V H > S+ 0 0 13 27,-2.9 4,-3.2 2,-0.2 5,-0.2 0.914 116.5 51.9 -61.0 -41.4 -13.9 -5.3 -0.6 16 506 A D H > S+ 0 0 79 26,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.935 113.1 44.3 -59.8 -44.3 -15.3 -8.0 -2.8 17 507 A V H > S+ 0 0 56 2,-0.2 4,-3.1 1,-0.2 -2,-0.2 0.896 113.6 51.0 -69.2 -38.6 -16.6 -9.9 0.2 18 508 A A H X S+ 0 0 0 -4,-3.0 4,-2.8 2,-0.2 5,-0.2 0.930 112.1 46.2 -63.7 -45.6 -18.0 -6.8 1.6 19 509 A Q H X S+ 0 0 13 -4,-3.2 4,-1.9 2,-0.2 -2,-0.2 0.898 115.6 46.5 -64.9 -41.3 -19.8 -5.9 -1.6 20 510 A K H X S+ 0 0 101 -4,-2.5 4,-1.6 -5,-0.2 -2,-0.2 0.923 112.4 50.9 -66.1 -42.3 -21.1 -9.4 -1.9 21 511 A N H X S+ 0 0 59 -4,-3.1 4,-1.1 1,-0.2 3,-0.3 0.921 111.8 45.5 -62.5 -44.9 -22.1 -9.4 1.7 22 512 A L H X S+ 0 0 3 -4,-2.8 4,-0.7 1,-0.2 3,-0.3 0.857 107.5 58.9 -68.1 -35.2 -24.0 -6.2 1.5 23 513 A N H X S+ 0 0 48 -4,-1.9 4,-0.7 3,-0.2 3,-0.5 0.856 100.7 57.0 -59.8 -35.7 -25.6 -7.4 -1.8 24 514 A V H < S+ 0 0 98 -4,-1.6 -1,-0.2 -3,-0.3 -2,-0.2 0.859 116.6 34.5 -64.6 -33.6 -27.0 -10.3 0.2 25 515 A Y H < S+ 0 0 137 -4,-1.1 -1,-0.2 -3,-0.3 -2,-0.2 0.447 138.7 17.9 -97.7 -0.8 -28.7 -7.9 2.6 26 516 A G H < - 0 0 8 -4,-0.7 -3,-0.2 -3,-0.5 -2,-0.2 0.698 64.9-150.0-135.0 -57.1 -29.4 -5.3 -0.1 27 517 A F < + 0 0 160 -4,-0.7 -4,-0.2 -5,-0.3 -3,-0.1 0.587 60.8 139.3 69.2 20.6 -29.3 -6.3 -3.7 28 518 A T - 0 0 10 -6,-0.3 2,-0.4 1,-0.1 -1,-0.2 0.088 59.8 -89.3 -79.4-172.0 -28.3 -2.7 -4.0 29 519 A K E -c 60 0B 91 30,-2.2 32,-2.6 28,-0.1 2,-0.4 -0.835 41.9-167.1-108.0 142.1 -25.6 -1.1 -6.2 30 520 A F E -c 61 0B 61 -2,-0.4 2,-0.3 30,-0.3 32,-0.2 -0.961 12.1-178.9-133.1 147.9 -22.1 -0.8 -5.1 31 521 A S E -c 62 0B 66 30,-2.9 32,-3.1 -2,-0.4 2,-0.4 -0.980 17.6-139.3-140.9 151.8 -19.0 1.0 -6.2 32 522 A Q E -c 63 0B 114 -2,-0.3 2,-0.4 30,-0.2 32,-0.2 -0.879 13.6-174.9-121.1 145.3 -15.6 1.0 -4.7 33 523 A A E -c 64 0B 49 30,-3.0 32,-2.9 -2,-0.4 2,-0.5 -0.997 21.4-132.7-138.6 132.8 -13.0 3.8 -4.2 34 524 A S E +c 65 0B 78 -2,-0.4 2,-0.3 30,-0.2 32,-0.2 -0.762 23.9 179.3 -96.3 126.7 -9.5 3.3 -2.9 35 525 A V E -c 66 0B 65 30,-3.0 32,-3.1 -2,-0.5 2,-0.2 -0.856 36.2 -98.6-121.2 150.9 -8.1 5.5 -0.2 36 526 A D E +c 67 0B 78 -2,-0.3 32,-0.2 30,-0.2 30,-0.0 -0.524 57.5 141.9 -73.0 136.1 -4.6 5.4 1.4 37 527 A S - 0 0 31 30,-2.5 4,-0.1 2,-0.3 28,-0.0 -0.948 64.9-103.2-159.5 168.1 -4.4 3.6 4.7 38 528 A P S S+ 0 0 101 0, 0.0 30,-0.1 0, 0.0 3,-0.1 0.638 93.3 103.3 -71.7 -14.3 -2.1 1.2 6.6 39 529 A R S S- 0 0 109 28,-0.2 -2,-0.3 1,-0.1 3,-0.1 -0.433 86.8-101.9 -67.1 140.8 -4.6 -1.6 5.6 40 530 A P > - 0 0 86 0, 0.0 3,-2.2 0, 0.0 26,-0.2 -0.347 49.3 -84.3 -65.4 146.9 -3.4 -3.8 2.7 41 531 A A T 3 S+ 0 0 83 1,-0.3 26,-0.2 29,-0.2 3,-0.1 -0.318 117.7 37.6 -57.2 113.6 -4.8 -3.1 -0.7 42 532 A G T 3 S+ 0 0 24 24,-1.4 -27,-2.9 1,-0.5 2,-0.3 0.059 85.6 112.1 132.4 -22.9 -8.1 -4.9 -1.0 43 533 A E E < -BD 14 66B 71 -3,-2.2 23,-3.5 23,-0.6 2,-0.6 -0.616 60.3-137.0 -83.0 139.5 -9.4 -4.5 2.5 44 534 A V E - D 0 65B 1 -31,-2.1 -32,-1.3 -2,-0.3 21,-0.2 -0.851 14.6-168.2-103.0 124.9 -12.4 -2.3 3.0 45 535 A T E - 0 0 62 19,-2.2 2,-0.3 -2,-0.6 -34,-0.2 0.448 60.3 -84.9 -86.6 -4.9 -12.4 0.1 5.9 46 536 A G E - D 0 64B 7 18,-0.7 18,-3.1 -36,-0.3 -1,-0.3 -0.902 48.3 -59.2 141.5-162.7 -16.1 0.7 5.3 47 537 A T E - D 0 63B 21 -2,-0.3 16,-0.2 16,-0.2 4,-0.1 -0.716 43.3-112.4-116.5 159.2 -18.7 2.7 3.5 48 538 A N S S+ 0 0 115 14,-1.4 -1,-0.1 -2,-0.3 15,-0.1 0.978 105.8 52.8 -60.0 -53.6 -19.1 6.4 3.3 49 539 A P S S- 0 0 22 0, 0.0 -2,-0.2 0, 0.0 3,-0.1 -0.621 96.5-115.0 -82.2 140.7 -22.5 6.3 5.2 50 540 A P > - 0 0 91 0, 0.0 3,-1.7 0, 0.0 -43,-0.3 -0.216 41.4 -75.2 -71.6 162.9 -22.4 4.4 8.6 51 541 A A T 3 S+ 0 0 50 1,-0.3 3,-0.1 -4,-0.1 -45,-0.0 -0.377 119.7 39.0 -59.7 129.7 -24.3 1.2 9.5 52 542 A G T 3 S+ 0 0 51 -45,-2.6 2,-0.5 1,-0.4 -1,-0.3 0.311 79.2 135.8 107.8 -5.4 -27.9 1.9 10.0 53 543 A T E < -A 7 0A 45 -3,-1.7 -46,-2.6 -46,-0.6 2,-0.5 -0.668 51.0-138.3 -77.1 121.0 -28.2 4.4 7.2 54 544 A T E +A 6 0A 95 -2,-0.5 -48,-0.3 -48,-0.3 -1,-0.0 -0.715 31.1 171.9 -80.3 124.1 -31.3 3.8 5.2 55 545 A V E -A 5 0A 19 -50,-3.1 -50,-3.1 -2,-0.5 2,-0.2 -0.866 42.6 -85.1-126.5 160.1 -30.6 4.2 1.6 56 546 A P E > -A 4 0A 71 0, 0.0 3,-2.2 0, 0.0 -52,-0.3 -0.497 35.8-127.6 -64.0 138.6 -32.8 3.5 -1.5 57 547 A V T 3 S+ 0 0 45 -54,-2.6 -53,-0.2 1,-0.3 -28,-0.1 0.728 111.4 50.4 -60.7 -19.9 -32.5 -0.1 -2.5 58 548 A D T 3 S+ 0 0 114 -55,-0.5 -1,-0.3 -30,-0.1 -54,-0.1 0.397 93.1 102.8-100.0 3.4 -31.6 1.1 -6.0 59 549 A S S < S- 0 0 30 -3,-2.2 -30,-2.2 1,-0.1 2,-0.4 -0.300 74.8-107.0 -83.9 171.8 -28.9 3.5 -4.9 60 550 A V E -c 29 0B 80 -32,-0.2 2,-0.4 -30,-0.1 -30,-0.3 -0.819 23.4-151.0-103.8 134.4 -25.2 3.0 -5.0 61 551 A I E -c 30 0B 4 -32,-2.6 -30,-2.9 -2,-0.4 2,-0.6 -0.878 13.0-137.1-103.4 136.3 -23.1 2.3 -1.9 62 552 A E E -c 31 0B 70 -2,-0.4 -14,-1.4 -32,-0.2 2,-0.6 -0.868 12.1-157.7-103.5 118.6 -19.5 3.5 -1.9 63 553 A L E -cD 32 47B 0 -32,-3.1 -30,-3.0 -2,-0.6 2,-1.0 -0.834 11.0-142.2 -94.6 118.9 -17.0 1.1 -0.5 64 554 A Q E -cD 33 46B 45 -18,-3.1 -19,-2.2 -2,-0.6 -18,-0.7 -0.742 18.8-162.1 -86.3 102.5 -13.8 2.7 0.8 65 555 A V E -cD 34 44B 14 -32,-2.9 -30,-3.0 -2,-1.0 2,-0.5 -0.734 12.9-134.4 -85.6 128.2 -11.1 0.3 -0.2 66 556 A S E -cD 35 43B 0 -23,-3.5 -24,-1.4 -2,-0.5 -23,-0.6 -0.742 14.3-159.5 -88.6 125.7 -8.0 0.8 1.6 67 557 A K E -c 36 0B 67 -32,-3.1 -30,-2.5 -2,-0.5 -28,-0.2 -0.914 17.5-140.7-101.6 134.2 -4.8 0.8 -0.3 68 558 A G - 0 0 14 -2,-0.5 3,-0.1 2,-0.2 -1,-0.1 0.647 29.2-134.3 -63.3 -22.3 -1.7 0.1 1.6 69 559 A N S S+ 0 0 43 1,-0.3 57,-0.6 56,-0.1 2,-0.3 0.326 70.6 114.1 79.6 2.9 0.0 2.7 -0.6 70 560 A Q E -E 125 0C 118 55,-0.2 2,-0.3 56,-0.1 -1,-0.3 -0.693 48.8-167.1-113.1 150.2 2.7 0.2 -0.8 71 561 A F E -E 124 0C 85 53,-2.6 53,-2.8 -2,-0.3 2,-0.5 -0.894 39.6 -93.0-128.0 155.9 4.2 -1.9 -3.6 72 562 A V E -E 123 0C 102 -2,-0.3 51,-0.2 51,-0.2 48,-0.1 -0.593 44.0-131.7 -71.2 118.5 6.5 -4.8 -3.5 73 563 A M - 0 0 7 49,-2.5 48,-2.6 -2,-0.5 49,-0.2 -0.600 19.0-126.4 -76.1 129.9 10.0 -3.5 -3.8 74 564 A P - 0 0 61 0, 0.0 2,-0.3 0, 0.0 48,-0.1 -0.220 39.0 -81.7 -67.0 166.4 12.2 -5.3 -6.4 75 565 A D + 0 0 132 1,-0.1 0, 0.0 45,-0.1 0, 0.0 -0.544 68.3 133.1 -81.0 131.9 15.6 -6.7 -5.4 76 566 A L + 0 0 13 -2,-0.3 -1,-0.1 -3,-0.1 2,-0.1 0.086 29.2 138.0-159.8 20.3 18.5 -4.2 -5.3 77 567 A S + 0 0 64 1,-0.2 37,-0.1 35,-0.1 -2,-0.0 -0.469 56.7 36.3 -79.9 147.5 20.1 -5.0 -2.0 78 568 A G S S+ 0 0 18 1,-0.2 2,-0.3 -2,-0.1 -1,-0.2 0.989 84.7 122.5 74.8 69.2 23.9 -5.1 -1.8 79 569 A M - 0 0 8 -3,-0.1 34,-2.3 31,-0.0 -1,-0.2 -0.876 59.3-101.5-148.0 174.1 25.0 -2.4 -4.2 80 570 A F >> - 0 0 70 -2,-0.3 4,-2.7 32,-0.2 3,-0.7 -0.542 32.3-111.7 -98.8 169.4 27.1 0.7 -4.1 81 571 A W H 3> S+ 0 0 91 30,-0.4 4,-2.4 1,-0.2 -1,-0.1 0.879 121.2 54.0 -67.9 -31.7 25.8 4.2 -3.9 82 572 A V H 34 S+ 0 0 114 1,-0.2 -1,-0.2 2,-0.2 0, 0.0 0.641 113.3 42.1 -78.2 -13.9 27.1 4.7 -7.5 83 573 A D H <> S+ 0 0 66 -3,-0.7 4,-1.7 2,-0.1 -2,-0.2 0.764 109.9 59.9 -95.3 -34.2 25.2 1.7 -8.6 84 574 A A H X S+ 0 0 2 -4,-2.7 4,-2.7 1,-0.2 -2,-0.2 0.941 96.8 58.0 -57.8 -53.6 22.2 2.7 -6.5 85 575 A E H X S+ 0 0 85 -4,-2.4 4,-2.3 1,-0.2 5,-0.2 0.879 109.3 42.8 -51.2 -54.6 21.6 6.1 -8.3 86 576 A P H > S+ 0 0 62 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.901 116.4 50.7 -57.5 -38.3 21.2 4.6 -11.9 87 577 A R H X S+ 0 0 111 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.889 108.6 51.8 -65.1 -38.7 19.1 1.8 -10.4 88 578 A L H X>S+ 0 0 25 -4,-2.7 5,-2.7 2,-0.2 4,-0.6 0.930 113.4 42.3 -66.7 -47.9 16.9 4.4 -8.5 89 579 A R H <5S+ 0 0 180 -4,-2.3 3,-0.2 3,-0.2 -1,-0.2 0.863 113.8 52.7 -66.6 -34.9 16.2 6.4 -11.7 90 580 A A H <5S+ 0 0 86 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.853 111.7 46.3 -66.8 -34.3 15.7 3.2 -13.7 91 581 A L H <5S- 0 0 66 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.611 113.1-127.2 -82.0 -9.8 13.2 2.1 -11.1 92 582 A G T <5 - 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