==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-MAY-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 07-JUL-10 2XK7 . COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE NEK2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR C.MAS-DROUX,R.BAYLISS . 246 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13910.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 164 66.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 39 15.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 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 . 15 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 79 32.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.6 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 1 0 0 0 0 3 0 0 0 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 0 1 1 0 0 3 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 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 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 3 A S 0 0 98 0, 0.0 70,-0.4 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 108.0 -30.9 39.4 -9.2 2 4 A R > - 0 0 39 68,-0.1 3,-1.7 1,-0.1 4,-0.1 -0.856 360.0-115.8-119.7 157.1 -34.4 37.9 -8.8 3 5 A A G > S+ 0 0 26 -2,-0.3 3,-2.8 1,-0.3 -1,-0.1 0.884 113.2 66.4 -56.3 -39.5 -36.0 34.8 -10.4 4 6 A E G 3 S+ 0 0 143 1,-0.3 -1,-0.3 3,-0.1 20,-0.1 0.658 85.3 72.6 -60.7 -16.2 -38.5 37.0 -12.1 5 7 A D G < S+ 0 0 71 -3,-1.7 19,-2.3 18,-0.1 20,-0.4 0.575 102.5 48.1 -70.8 -10.0 -35.6 38.4 -14.1 6 8 A Y E < S-A 23 0A 23 -3,-2.8 2,-0.5 17,-0.2 17,-0.2 -0.912 70.7-145.0-130.1 156.3 -35.5 35.1 -16.0 7 9 A E E -A 22 0A 105 15,-2.1 15,-2.1 -2,-0.3 2,-0.3 -0.986 20.5-129.0-123.7 126.7 -38.0 32.8 -17.7 8 10 A V E -A 21 0A 55 -2,-0.5 13,-0.3 13,-0.2 3,-0.1 -0.543 20.4-175.6 -67.7 127.4 -37.8 29.1 -17.6 9 11 A L E - 0 0 64 11,-2.9 2,-0.3 1,-0.4 -1,-0.2 0.903 61.3 -47.0 -84.6 -55.6 -38.0 27.6 -21.1 10 12 A Y E -A 20 0A 116 10,-1.2 10,-2.6 0, 0.0 2,-0.4 -0.977 59.3 -83.1-171.7 167.7 -38.0 24.0 -20.1 11 13 A T E -A 19 0A 61 -2,-0.3 8,-0.2 8,-0.2 3,-0.1 -0.672 26.3-176.7 -86.8 126.6 -36.2 21.3 -18.0 12 14 A I E - 0 0 87 6,-2.3 2,-0.3 -2,-0.4 7,-0.2 0.896 69.1 -19.1 -83.3 -48.5 -33.1 19.7 -19.3 13 15 A G E A 18 0A 30 5,-1.5 5,-2.9 0, 0.0 -1,-0.3 -0.944 360.0 360.0-154.0 171.2 -32.6 17.3 -16.4 14 16 A T 0 0 119 -2,-0.3 3,-0.2 3,-0.2 5,-0.0 -0.615 360.0 360.0-147.4 360.0 -33.4 16.5 -12.8 15 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 16 20 A G 0 0 84 0, 0.0 2,-0.3 0, 0.0 19,-0.2 0.000 360.0 360.0 360.0-121.8 -32.4 19.1 -8.1 17 21 A R E - B 0 34A 98 17,-0.7 17,-3.7 -3,-0.2 2,-0.5 -0.785 360.0-155.2-108.4 140.1 -33.4 20.5 -11.5 18 22 A C E -AB 13 33A 45 -5,-2.9 -6,-2.3 -2,-0.3 -5,-1.5 -0.966 26.0-176.9-108.6 125.2 -31.4 21.9 -14.4 19 23 A Q E -AB 11 32A 7 13,-2.6 13,-2.2 -2,-0.5 2,-0.5 -0.955 29.5-130.1-131.1 142.9 -33.3 24.3 -16.6 20 24 A K E +AB 10 31A 35 -10,-2.6 -11,-2.9 -2,-0.4 -10,-1.2 -0.782 40.8 179.5 -86.6 128.9 -32.8 26.2 -19.7 21 25 A I E -AB 8 30A 0 9,-2.3 9,-2.8 -2,-0.5 2,-0.5 -0.857 25.5-136.1-131.8 164.4 -33.7 29.8 -19.1 22 26 A R E -AB 7 29A 109 -15,-2.1 -15,-2.1 -2,-0.3 2,-0.5 -0.985 18.5-132.3-127.2 123.5 -33.9 33.2 -20.8 23 27 A R E > -A 6 0A 58 5,-2.7 4,-2.1 -2,-0.5 3,-0.4 -0.629 17.7-147.4 -71.5 121.2 -32.8 36.5 -19.3 24 28 A K T 4 S+ 0 0 121 -19,-2.3 -1,-0.1 -2,-0.5 -18,-0.1 0.801 87.0 63.2 -63.2 -33.1 -35.6 38.9 -20.0 25 29 A S T 4 S+ 0 0 107 -20,-0.4 -1,-0.2 1,-0.2 -19,-0.1 0.870 129.4 0.9 -65.1 -40.8 -33.4 42.1 -20.3 26 30 A D T 4 S- 0 0 94 -3,-0.4 -1,-0.2 2,-0.1 -2,-0.2 0.359 95.8-114.7-129.9 -2.2 -31.5 41.0 -23.4 27 31 A G < + 0 0 31 -4,-2.1 -3,-0.2 1,-0.2 2,-0.1 0.584 52.6 169.1 77.4 10.6 -32.9 37.5 -24.1 28 32 A K - 0 0 97 -5,-0.3 -5,-2.7 -6,-0.1 2,-0.4 -0.323 33.2-127.4 -61.3 133.1 -29.6 35.8 -23.4 29 33 A I E +B 22 0A 59 -7,-0.2 55,-0.6 55,-0.1 2,-0.2 -0.684 45.5 146.3 -84.8 128.9 -30.0 32.0 -23.1 30 34 A L E -BC 21 83A 1 -9,-2.8 -9,-2.3 -2,-0.4 2,-0.3 -0.726 36.1-124.7-140.7-174.7 -28.6 30.5 -19.9 31 35 A V E -BC 20 82A 10 51,-2.4 51,-2.7 -11,-0.3 2,-0.4 -0.970 13.8-157.8-133.5 159.5 -29.2 27.6 -17.5 32 36 A W E -BC 19 81A 9 -13,-2.2 -13,-2.6 -2,-0.3 2,-0.5 -0.986 13.3-138.6-130.0 151.8 -29.8 27.4 -13.8 33 37 A K E -BC 18 80A 61 47,-2.0 47,-2.2 -2,-0.4 2,-0.5 -0.937 22.5-142.5-101.3 126.4 -29.4 24.6 -11.3 34 38 A E E -BC 17 79A 29 -17,-3.7 -17,-0.7 -2,-0.5 2,-0.5 -0.792 18.6-174.6 -94.4 122.8 -32.3 24.5 -8.8 35 39 A L E - C 0 78A 40 43,-2.7 43,-3.2 -2,-0.5 2,-0.8 -0.955 16.0-153.3-122.9 116.3 -31.3 23.6 -5.2 36 40 A D E + C 0 77A 110 -2,-0.5 3,-0.3 41,-0.2 41,-0.2 -0.773 18.7 172.9 -85.1 109.2 -33.9 23.0 -2.5 37 41 A Y > + 0 0 38 39,-1.9 3,-2.3 -2,-0.8 40,-0.1 0.332 44.9 109.7 -99.4 5.5 -32.0 23.8 0.8 38 42 A G T 3 S+ 0 0 42 38,-0.8 -1,-0.2 1,-0.3 38,-0.1 0.787 80.0 47.0 -52.0 -34.2 -35.1 23.6 3.0 39 43 A S T 3 S+ 0 0 123 -3,-0.3 -1,-0.3 37,-0.1 2,-0.2 0.326 92.8 108.9 -94.1 7.4 -33.9 20.4 4.6 40 44 A M < - 0 0 52 -3,-2.3 2,-0.1 1,-0.1 -3,-0.0 -0.533 64.8-126.5 -87.7 150.4 -30.4 21.7 5.2 41 45 A T > - 0 0 74 -2,-0.2 4,-2.0 1,-0.1 5,-0.2 -0.380 32.2-105.3 -80.3 168.4 -28.8 22.6 8.6 42 46 A E H > S+ 0 0 167 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.893 123.2 55.9 -60.7 -38.1 -27.2 26.0 9.1 43 47 A A H > S+ 0 0 73 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.939 108.9 44.0 -57.9 -51.6 -23.8 24.1 8.9 44 48 A E H > S+ 0 0 105 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.815 112.2 53.1 -67.1 -32.2 -24.6 22.7 5.5 45 49 A K H X S+ 0 0 76 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.893 108.6 49.9 -69.3 -40.0 -26.0 26.0 4.2 46 50 A Q H X S+ 0 0 115 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.888 110.7 50.3 -61.6 -40.2 -22.7 27.7 5.3 47 51 A M H X S+ 0 0 110 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.843 109.6 51.8 -65.1 -33.9 -20.9 25.0 3.4 48 52 A L H X S+ 0 0 28 -4,-1.6 4,-2.3 2,-0.2 -2,-0.2 0.888 106.3 53.4 -70.0 -40.1 -23.1 25.7 0.5 49 53 A V H X S+ 0 0 74 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.911 108.7 50.0 -60.5 -45.6 -22.3 29.4 0.7 50 54 A S H X S+ 0 0 53 -4,-2.0 4,-1.9 2,-0.2 3,-0.4 0.976 109.9 50.0 -55.0 -58.9 -18.6 28.7 0.6 51 55 A E H X S+ 0 0 114 -4,-2.1 4,-1.7 1,-0.2 3,-0.2 0.888 110.2 49.7 -47.1 -50.9 -18.9 26.4 -2.5 52 56 A V H X S+ 0 0 8 -4,-2.3 4,-1.7 1,-0.2 -1,-0.2 0.855 107.9 53.4 -63.2 -37.2 -20.9 29.0 -4.5 53 57 A N H X S+ 0 0 100 -4,-1.9 4,-0.8 -3,-0.4 -1,-0.2 0.860 106.7 53.9 -63.6 -35.7 -18.4 31.7 -3.7 54 58 A L H >X S+ 0 0 59 -4,-1.9 3,-0.6 -3,-0.2 4,-0.6 0.888 106.5 51.2 -64.7 -41.1 -15.6 29.4 -5.1 55 59 A L H >< S+ 0 0 36 -4,-1.7 3,-1.1 1,-0.2 11,-0.4 0.870 102.8 60.2 -64.3 -37.4 -17.5 28.9 -8.3 56 60 A R H 3< S+ 0 0 33 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.786 101.8 54.3 -61.6 -27.7 -17.9 32.7 -8.8 57 61 A E H << S+ 0 0 78 -4,-0.8 2,-1.0 -3,-0.6 -1,-0.2 0.643 83.9 97.8 -82.9 -16.2 -14.1 33.1 -8.8 58 62 A L << + 0 0 28 -3,-1.1 2,-0.5 -4,-0.6 8,-0.5 -0.637 43.4 164.1 -81.1 102.0 -13.5 30.5 -11.6 59 63 A K + 0 0 146 -2,-1.0 5,-0.1 6,-0.1 6,-0.1 -0.945 18.9 126.7-119.6 109.2 -13.1 32.4 -14.9 60 64 A H > - 0 0 33 -2,-0.5 3,-1.8 3,-0.4 59,-0.0 -0.947 62.2-123.2-159.9 139.4 -11.6 30.4 -17.7 61 65 A P T 3 S+ 0 0 38 0, 0.0 4,-0.1 0, 0.0 188,-0.1 0.782 113.0 48.8 -57.4 -28.4 -12.7 29.6 -21.3 62 66 A N T 3 S+ 0 0 2 83,-0.1 84,-2.7 2,-0.1 2,-0.4 0.146 98.0 77.8-103.3 21.8 -12.6 25.9 -20.5 63 67 A I B < S-e 146 0B 0 -3,-1.8 -3,-0.4 82,-0.3 84,-0.2 -0.998 96.1 -99.8-126.1 129.4 -14.6 25.9 -17.3 64 68 A V - 0 0 23 82,-2.5 2,-0.5 -2,-0.4 -2,-0.1 -0.223 47.6-119.5 -48.3 127.2 -18.4 26.2 -17.3 65 69 A R - 0 0 73 -4,-0.1 18,-2.3 -6,-0.1 2,-0.3 -0.619 18.6-147.3 -83.5 124.9 -19.0 29.9 -16.5 66 70 A Y E +D 82 0A 43 -8,-0.5 16,-0.3 -2,-0.5 3,-0.1 -0.718 20.3 173.0 -85.1 136.7 -21.0 30.8 -13.4 67 71 A Y E - 0 0 90 14,-3.6 2,-0.3 1,-0.4 15,-0.2 0.752 51.8 -19.6-113.1 -37.8 -23.1 34.0 -13.7 68 72 A D E -D 81 0A 32 13,-1.6 13,-2.6 2,-0.0 2,-0.4 -0.981 42.9-132.6-168.0 162.7 -25.3 34.5 -10.7 69 73 A R E -D 80 0A 44 -2,-0.3 2,-0.4 11,-0.2 11,-0.2 -0.997 20.8-165.1-133.1 135.3 -27.0 33.0 -7.6 70 74 A I E -D 79 0A 3 9,-2.5 9,-3.1 -2,-0.4 2,-0.5 -0.986 6.3-152.3-125.6 127.6 -30.6 33.7 -6.8 71 75 A I E -D 78 0A 111 -2,-0.4 2,-0.6 -70,-0.4 7,-0.2 -0.868 8.9-172.7-101.6 125.9 -32.3 33.0 -3.5 72 76 A D E >> -D 77 0A 45 5,-3.1 5,-2.2 -2,-0.5 4,-0.5 -0.780 5.7-179.1-112.4 84.3 -36.0 32.2 -3.3 73 77 A R T 45S+ 0 0 72 -2,-0.6 3,-0.3 1,-0.2 -1,-0.1 0.758 76.4 61.0 -56.4 -28.0 -36.5 32.2 0.5 74 78 A T T 45S+ 0 0 126 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.0 0.965 116.5 27.9 -65.9 -53.8 -40.2 31.3 0.0 75 79 A N T 45S- 0 0 50 -3,-0.4 -37,-0.3 2,-0.1 -1,-0.2 0.294 107.8-122.6 -88.3 9.9 -39.7 28.0 -1.7 76 80 A T T <5 + 0 0 44 -4,-0.5 -39,-1.9 -3,-0.3 -38,-0.8 0.916 64.0 148.2 43.2 50.8 -36.3 27.6 0.1 77 81 A T E < -CD 36 72A 8 -5,-2.2 -5,-3.1 -41,-0.2 2,-0.5 -0.955 37.6-160.7-121.7 131.3 -34.7 27.4 -3.3 78 82 A L E -CD 35 71A 14 -43,-3.2 -43,-2.7 -2,-0.4 2,-0.5 -0.927 10.1-157.4-108.6 129.8 -31.3 28.5 -4.5 79 83 A Y E -CD 34 70A 23 -9,-3.1 -9,-2.5 -2,-0.5 2,-0.7 -0.932 4.7-159.5-110.8 123.4 -30.6 29.0 -8.2 80 84 A I E -CD 33 69A 4 -47,-2.2 -47,-2.0 -2,-0.5 2,-0.4 -0.901 15.1-155.6 -99.9 114.8 -27.1 28.9 -9.7 81 85 A V E +CD 32 68A 0 -13,-2.6 -14,-3.6 -2,-0.7 -13,-1.6 -0.725 25.8 150.4 -94.1 138.3 -27.2 30.7 -13.1 82 86 A M E -CD 31 66A 32 -51,-2.7 -51,-2.4 -2,-0.4 -16,-0.2 -0.936 46.4 -63.4-157.6 171.5 -24.5 29.8 -15.7 83 87 A E E -C 30 0A 26 -18,-2.3 2,-0.4 -2,-0.3 -53,-0.2 -0.248 49.0-119.0 -64.5 153.7 -23.7 29.5 -19.4 84 88 A Y - 0 0 67 -55,-0.6 2,-0.8 -63,-0.0 -1,-0.1 -0.817 15.8-155.4 -94.7 132.1 -25.7 27.1 -21.6 85 89 A C > - 0 0 17 -2,-0.4 3,-2.3 1,-0.1 53,-0.3 -0.843 6.4-168.6-109.3 94.3 -23.7 24.4 -23.3 86 90 A E T 3 S+ 0 0 132 -2,-0.8 53,-0.2 1,-0.3 -1,-0.1 0.685 80.0 61.7 -62.1 -20.0 -25.8 23.5 -26.3 87 91 A G T 3 S- 0 0 36 51,-2.6 -1,-0.3 1,-0.2 52,-0.2 0.470 95.2-146.3 -88.0 -1.7 -23.8 20.4 -27.1 88 92 A G E < -F 138 0B 32 -3,-2.3 50,-2.3 50,-0.5 -1,-0.2 -0.307 38.0 -31.0 74.5-155.1 -24.6 18.6 -23.8 89 93 A D E > -F 137 0B 34 48,-0.2 4,-1.2 1,-0.1 3,-0.4 -0.619 46.2-119.0-108.2 163.8 -22.2 16.3 -22.0 90 94 A L H > S+ 0 0 0 46,-2.3 4,-2.1 43,-1.3 44,-0.2 0.763 109.1 65.6 -70.1 -28.3 -19.4 13.9 -23.2 91 95 A A H > S+ 0 0 29 42,-0.7 4,-2.3 45,-0.3 -1,-0.2 0.920 103.3 46.6 -57.1 -44.9 -21.2 11.0 -21.6 92 96 A S H > S+ 0 0 68 -3,-0.4 4,-1.8 1,-0.2 -1,-0.2 0.837 109.1 54.5 -71.0 -32.8 -24.0 11.4 -24.1 93 97 A V H X S+ 0 0 29 -4,-1.2 4,-1.8 2,-0.2 -1,-0.2 0.906 111.2 45.7 -62.4 -42.3 -21.6 11.8 -27.0 94 98 A I H X S+ 0 0 6 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.914 112.2 48.3 -70.6 -44.9 -19.9 8.5 -26.1 95 99 A T H X S+ 0 0 73 -4,-2.3 4,-2.3 1,-0.2 5,-0.2 0.882 110.7 54.9 -63.5 -35.4 -23.1 6.5 -25.6 96 100 A K H X S+ 0 0 121 -4,-1.8 4,-1.8 -5,-0.2 -1,-0.2 0.891 109.2 45.0 -64.2 -40.9 -24.2 7.9 -29.0 97 101 A G H <>S+ 0 0 5 -4,-1.8 5,-2.5 2,-0.2 4,-0.5 0.858 112.7 53.8 -67.9 -34.9 -21.1 6.6 -30.7 98 102 A T H <5S+ 0 0 66 -4,-2.3 3,-0.4 3,-0.2 -2,-0.2 0.911 112.5 41.2 -65.3 -44.2 -21.6 3.3 -29.0 99 103 A K H <5S+ 0 0 170 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.812 118.4 44.8 -78.9 -31.3 -25.1 2.8 -30.1 100 104 A E T <5S- 0 0 123 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.418 105.9-126.2 -90.2 1.2 -24.6 4.0 -33.6 101 105 A R T 5 + 0 0 92 -4,-0.5 2,-0.4 -3,-0.4 -3,-0.2 0.960 65.5 133.9 50.7 56.2 -21.4 2.0 -34.0 102 106 A Q < - 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