==== 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 2XKE . COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE NEK2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR C.MAS-DROUX,R.BAYLISS . 243 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13418.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 162 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 16.0 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 . 16 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 76 31.3 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 1 1 0 0 0 0 3 0 0 0 1 0 0 1 0 0 1 0 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 92 0, 0.0 70,-0.4 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 37.2 -30.4 -9.5 8.7 2 4 A R > - 0 0 47 68,-0.1 3,-1.9 1,-0.1 4,-0.2 -0.950 360.0-121.2-123.1 150.6 -33.9 -8.1 8.1 3 5 A A G > S+ 0 0 23 -2,-0.3 3,-1.7 1,-0.3 -1,-0.1 0.794 109.7 67.4 -57.9 -28.3 -35.4 -5.0 9.7 4 6 A E G 3 S+ 0 0 69 1,-0.3 -1,-0.3 3,-0.0 20,-0.0 0.640 84.7 72.2 -71.5 -15.7 -38.2 -7.2 11.2 5 7 A D G < S+ 0 0 71 -3,-1.9 19,-2.6 18,-0.1 20,-0.4 0.524 98.4 57.6 -72.4 -7.9 -35.6 -8.8 13.4 6 8 A Y E < -A 23 0A 24 -3,-1.7 2,-0.5 17,-0.2 17,-0.2 -0.938 69.6-144.4-127.0 148.1 -35.4 -5.5 15.4 7 9 A E E -A 22 0A 38 15,-2.4 15,-2.3 -2,-0.3 2,-0.4 -0.943 23.0-128.7-106.9 132.9 -37.9 -3.3 17.4 8 10 A V E -A 21 0A 68 -2,-0.5 13,-0.3 13,-0.2 3,-0.1 -0.633 22.3-176.2 -74.2 129.3 -37.4 0.5 17.3 9 11 A L E - 0 0 67 11,-2.9 2,-0.3 1,-0.4 12,-0.2 0.878 61.4 -41.7 -90.5 -52.5 -37.3 1.9 20.8 10 12 A Y E -A 20 0A 119 10,-1.2 10,-2.7 0, 0.0 -1,-0.4 -0.971 60.3 -87.1-165.7 167.5 -37.1 5.5 19.9 11 13 A T E -A 19 0A 60 -2,-0.3 8,-0.3 8,-0.2 3,-0.1 -0.620 26.8-172.6 -79.6 131.3 -35.4 8.1 17.6 12 14 A I E - 0 0 89 6,-3.5 2,-0.3 1,-0.4 7,-0.2 0.879 66.0 -24.9 -88.3 -48.3 -32.1 9.5 18.7 13 15 A G E A 18 0A 33 5,-1.5 5,-3.0 0, 0.0 -1,-0.4 -0.983 360.0 360.0-161.0 164.8 -31.6 12.1 16.0 14 16 A T 0 0 149 -2,-0.3 3,-0.3 3,-0.2 5,-0.0 -0.827 360.0 360.0-125.9 360.0 -32.6 13.1 12.5 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 79 0, 0.0 2,-0.4 0, 0.0 19,-0.2 0.000 360.0 360.0 360.0-140.8 -30.8 10.4 7.7 17 21 A R E - B 0 34A 87 17,-1.0 17,-2.8 -3,-0.3 2,-0.5 -0.949 360.0-150.5-122.3 134.8 -32.3 9.2 11.0 18 22 A C E -AB 13 33A 39 -5,-3.0 -6,-3.5 -2,-0.4 -5,-1.5 -0.878 19.2-177.5-104.9 133.2 -30.7 7.4 14.0 19 23 A Q E -AB 11 32A 11 13,-2.4 13,-2.0 -2,-0.5 2,-0.4 -0.962 29.1-127.0-133.9 139.1 -32.7 5.1 16.2 20 24 A K E -AB 10 31A 33 -10,-2.7 -11,-2.9 -2,-0.4 -10,-1.2 -0.736 42.0-179.3 -79.4 132.6 -32.2 3.0 19.3 21 25 A I E -AB 8 30A 0 9,-2.4 9,-2.4 -2,-0.4 2,-0.4 -0.886 24.0-139.3-133.7 161.2 -33.3 -0.5 18.5 22 26 A R E -AB 7 29A 122 -15,-2.3 -15,-2.4 -2,-0.3 2,-0.4 -0.986 19.8-129.1-126.7 125.9 -33.5 -3.9 20.2 23 27 A R E > -A 6 0A 73 5,-2.8 4,-2.1 -2,-0.4 3,-0.4 -0.593 16.5-147.1 -73.0 123.9 -32.6 -7.2 18.6 24 28 A K T 4 S+ 0 0 142 -19,-2.6 -1,-0.1 -2,-0.4 -18,-0.1 0.821 87.8 62.2 -62.2 -37.2 -35.6 -9.5 19.1 25 29 A S T 4 S+ 0 0 105 -20,-0.4 -1,-0.2 1,-0.2 -19,-0.1 0.867 129.6 0.9 -60.4 -42.1 -33.6 -12.8 19.4 26 30 A D T 4 S- 0 0 94 -3,-0.4 -1,-0.2 2,-0.1 -2,-0.2 0.332 95.5-111.9-132.4 1.6 -31.6 -11.9 22.5 27 31 A G < + 0 0 35 -4,-2.1 -3,-0.2 1,-0.2 2,-0.1 0.567 55.1 167.0 75.3 10.1 -32.7 -8.4 23.5 28 32 A K - 0 0 98 -5,-0.3 -5,-2.8 -6,-0.1 2,-0.4 -0.360 33.3-128.0 -65.6 134.3 -29.4 -6.8 22.6 29 33 A I E +B 22 0A 52 -7,-0.2 55,-0.6 -2,-0.1 2,-0.2 -0.685 44.1 144.6 -87.1 130.9 -29.4 -2.9 22.4 30 34 A L E -BC 21 83A 3 -9,-2.4 -9,-2.4 -2,-0.4 2,-0.3 -0.755 36.0-128.6-144.5-179.8 -28.1 -1.4 19.2 31 35 A V E -BC 20 82A 11 51,-2.5 51,-3.2 -11,-0.2 2,-0.3 -0.966 14.1-159.0-133.2 159.4 -28.7 1.6 17.0 32 36 A W E -BC 19 81A 8 -13,-2.0 -13,-2.4 -2,-0.3 2,-0.5 -0.985 11.6-140.2-131.5 154.3 -29.2 1.9 13.3 33 37 A K E -BC 18 80A 48 47,-1.8 47,-2.4 -2,-0.3 2,-0.6 -0.935 20.6-138.3-107.8 132.3 -28.9 4.8 10.9 34 38 A E E -BC 17 79A 31 -17,-2.8 -17,-1.0 -2,-0.5 2,-0.6 -0.833 19.0-175.0 -95.4 115.8 -31.5 5.1 8.2 35 39 A L E - C 0 78A 38 43,-3.7 43,-3.1 -2,-0.6 2,-0.8 -0.922 14.4-151.3-112.4 111.5 -30.3 6.0 4.7 36 40 A D E + C 0 77A 91 -2,-0.6 3,-0.4 41,-0.2 41,-0.2 -0.704 18.2 175.3 -77.4 111.7 -33.0 6.5 2.1 37 41 A Y > + 0 0 37 39,-1.9 3,-2.0 -2,-0.8 40,-0.1 0.333 48.6 106.0 -99.4 6.1 -31.3 5.6 -1.3 38 42 A G T 3 S+ 0 0 43 38,-0.9 -1,-0.2 1,-0.3 38,-0.1 0.681 80.6 49.1 -59.7 -21.7 -34.5 6.0 -3.4 39 43 A S T 3 S+ 0 0 112 -3,-0.4 -1,-0.3 37,-0.2 2,-0.3 0.237 95.5 106.2-101.1 12.5 -33.3 9.3 -4.9 40 44 A M < - 0 0 51 -3,-2.0 2,-0.1 1,-0.1 -3,-0.1 -0.662 64.1-129.2-100.1 149.5 -29.9 7.8 -5.8 41 45 A T > - 0 0 76 -2,-0.3 4,-2.1 1,-0.1 3,-0.2 -0.410 34.6-105.1 -80.8 164.0 -28.3 6.8 -9.1 42 46 A E H > S+ 0 0 167 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.872 124.6 54.2 -56.2 -36.7 -26.6 3.4 -9.6 43 47 A A H > S+ 0 0 77 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.842 109.1 46.2 -68.4 -36.4 -23.3 5.3 -9.4 44 48 A E H > S+ 0 0 105 -3,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.770 112.8 50.3 -75.8 -28.1 -24.2 6.8 -6.0 45 49 A K H X S+ 0 0 77 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.818 107.1 54.2 -79.3 -32.4 -25.4 3.5 -4.7 46 50 A Q H X S+ 0 0 128 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.893 110.2 46.6 -64.7 -41.5 -22.2 1.7 -5.8 47 51 A M H X S+ 0 0 50 -4,-1.4 4,-2.2 2,-0.2 -2,-0.2 0.812 111.2 53.8 -70.0 -29.8 -20.2 4.3 -3.8 48 52 A L H X S+ 0 0 28 -4,-1.1 4,-2.1 2,-0.2 -2,-0.2 0.948 109.1 46.4 -67.7 -49.3 -22.6 3.8 -0.9 49 53 A V H X S+ 0 0 75 -4,-2.5 4,-1.9 2,-0.2 -2,-0.2 0.838 112.3 52.7 -59.1 -36.9 -22.0 0.0 -0.8 50 54 A S H X S+ 0 0 58 -4,-1.8 4,-1.3 2,-0.2 -2,-0.2 0.960 110.0 46.8 -63.5 -52.6 -18.3 0.6 -1.1 51 55 A E H X S+ 0 0 124 -4,-2.2 4,-1.4 1,-0.2 -2,-0.2 0.850 112.1 51.6 -54.8 -39.6 -18.3 3.0 1.9 52 56 A V H X S+ 0 0 8 -4,-2.1 4,-1.2 1,-0.2 -1,-0.2 0.871 105.8 52.9 -72.6 -37.6 -20.4 0.6 3.9 53 57 A N H < S+ 0 0 70 -4,-1.9 4,-0.4 1,-0.2 -1,-0.2 0.773 108.7 51.1 -67.8 -26.4 -18.2 -2.4 3.3 54 58 A L H >< S+ 0 0 116 -4,-1.3 3,-0.7 1,-0.2 4,-0.2 0.813 104.4 57.8 -78.5 -31.5 -15.1 -0.5 4.5 55 59 A L H >< S+ 0 0 27 -4,-1.4 3,-1.4 1,-0.2 11,-0.5 0.853 98.5 61.2 -60.2 -36.7 -17.0 0.5 7.7 56 60 A R T 3< S+ 0 0 74 -4,-1.2 -1,-0.2 1,-0.3 -2,-0.2 0.730 99.5 55.0 -68.4 -23.3 -17.5 -3.1 8.6 57 61 A E T < S+ 0 0 126 -3,-0.7 2,-1.2 -4,-0.4 -1,-0.3 0.414 77.8 103.3 -92.8 -0.2 -13.8 -3.8 8.8 58 62 A L < + 0 0 22 -3,-1.4 2,-0.6 -4,-0.2 8,-0.4 -0.721 45.2 168.3 -83.4 94.4 -13.0 -1.0 11.3 59 63 A K + 0 0 117 -2,-1.2 5,-0.1 6,-0.1 6,-0.1 -0.944 18.2 125.6-111.4 112.1 -12.6 -3.0 14.5 60 64 A H > - 0 0 43 -2,-0.6 3,-1.7 3,-0.4 59,-0.0 -0.926 62.9-123.4-164.9 138.3 -11.1 -1.0 17.4 61 65 A P T 3 S+ 0 0 44 0, 0.0 4,-0.1 0, 0.0 185,-0.1 0.765 112.7 48.1 -59.3 -27.9 -12.3 -0.3 20.9 62 66 A N T 3 S+ 0 0 1 82,-0.1 83,-2.8 53,-0.1 2,-0.4 0.147 99.2 76.2-104.4 22.1 -12.2 3.5 20.3 63 67 A I B < S-e 145 0B 1 -3,-1.7 -3,-0.4 81,-0.3 83,-0.2 -0.999 94.8-102.4-126.8 129.5 -14.1 3.5 17.0 64 68 A V - 0 0 6 81,-2.5 2,-0.6 -2,-0.4 -6,-0.1 -0.235 43.1-122.9 -48.6 131.7 -17.9 3.0 16.9 65 69 A R - 0 0 67 -4,-0.1 18,-2.3 -6,-0.1 2,-0.7 -0.745 19.9-158.1 -89.0 121.7 -18.5 -0.6 15.8 66 70 A Y E +D 82 0A 6 -2,-0.6 16,-0.3 -11,-0.5 -8,-0.1 -0.885 16.2 172.9-102.6 112.4 -20.6 -1.1 12.7 67 71 A Y E - 0 0 90 14,-1.4 2,-0.3 -2,-0.7 15,-0.2 0.887 50.8 -5.4 -86.0 -48.6 -22.1 -4.6 12.7 68 72 A D E -D 81 0A 34 13,-1.3 13,-1.8 2,-0.0 2,-0.3 -0.860 47.5-138.3-149.0 168.5 -24.5 -5.1 9.8 69 73 A R E -D 80 0A 74 -2,-0.3 2,-0.4 11,-0.2 11,-0.2 -0.991 18.5-161.6-139.7 141.0 -26.4 -3.4 6.9 70 74 A I E -D 79 0A 1 9,-2.4 9,-2.8 -2,-0.3 2,-0.4 -0.986 5.2-150.0-131.8 131.7 -30.0 -4.1 6.1 71 75 A I E -D 78 0A 99 -2,-0.4 2,-0.3 -70,-0.4 -68,-0.2 -0.850 11.4-177.9-106.2 135.9 -31.9 -3.4 2.8 72 76 A D E >>> +D 77 0A 47 5,-1.8 3,-2.1 -2,-0.4 5,-2.0 -0.748 1.9 179.0-131.1 84.7 -35.6 -2.6 2.6 73 77 A R T 345S+ 0 0 76 -2,-0.3 3,-0.2 1,-0.3 -1,-0.1 0.732 77.6 69.9 -59.6 -25.1 -36.5 -2.2 -1.0 74 78 A T T 345S+ 0 0 128 1,-0.2 -1,-0.3 3,-0.1 -2,-0.0 0.736 119.0 20.2 -63.9 -23.7 -40.1 -1.5 -0.1 75 79 A N T <45S- 0 0 42 -3,-2.1 -37,-0.3 2,-0.1 -1,-0.2 0.267 103.0-122.3-124.1 7.5 -39.0 1.8 1.3 76 80 A T T <5 + 0 0 44 -4,-0.6 -39,-1.9 -3,-0.2 -38,-0.9 0.920 65.4 149.2 41.1 49.5 -35.7 2.1 -0.6 77 81 A T E < -CD 36 72A 14 -5,-2.0 -5,-1.8 -41,-0.2 2,-0.5 -0.954 37.7-160.6-118.3 125.1 -34.2 2.3 2.9 78 82 A L E -CD 35 71A 17 -43,-3.1 -43,-3.7 -2,-0.5 2,-0.5 -0.892 10.3-157.4 -99.6 131.9 -30.7 1.1 4.0 79 83 A Y E -CD 34 70A 24 -9,-2.8 -9,-2.4 -2,-0.5 2,-0.7 -0.951 4.9-159.4-113.8 124.7 -30.1 0.5 7.7 80 84 A I E -CD 33 69A 9 -47,-2.4 -47,-1.8 -2,-0.5 2,-0.4 -0.914 14.1-153.2-103.6 111.0 -26.6 0.5 9.2 81 85 A V E +CD 32 68A 1 -13,-1.8 -14,-1.4 -2,-0.7 -13,-1.3 -0.727 26.1 158.9 -87.2 130.7 -26.7 -1.4 12.5 82 86 A M E -CD 31 66A 18 -51,-3.2 -51,-2.5 -2,-0.4 -16,-0.2 -0.910 42.7 -72.5-143.8 170.1 -24.0 -0.3 15.0 83 87 A E E -C 30 0A 30 -18,-2.3 2,-0.5 -2,-0.3 -53,-0.2 -0.257 46.9-116.0 -62.1 155.9 -23.2 -0.4 18.8 84 88 A Y - 0 0 62 -55,-0.6 2,-0.8 -63,-0.0 -1,-0.1 -0.840 18.6-159.8 -96.9 126.8 -25.1 1.8 21.2 85 89 A C > - 0 0 17 -2,-0.5 3,-2.1 1,-0.1 52,-0.3 -0.853 5.3-167.8-105.7 94.0 -23.1 4.5 23.0 86 90 A E T 3 S+ 0 0 131 -2,-0.8 52,-0.2 1,-0.3 -1,-0.1 0.669 78.1 65.7 -65.3 -16.9 -25.2 5.3 26.0 87 91 A G T 3 S- 0 0 37 50,-2.6 -1,-0.3 1,-0.2 51,-0.2 0.525 94.5-144.1 -82.2 -5.8 -23.3 8.5 27.0 88 92 A G E < -F 137 0B 31 -3,-2.1 49,-2.5 49,-0.6 -1,-0.2 -0.286 39.0 -33.1 74.0-162.0 -24.2 10.4 23.8 89 93 A D E > -F 136 0B 35 47,-0.2 4,-0.9 1,-0.1 47,-0.2 -0.474 46.8-120.2 -96.8 165.5 -21.9 12.8 22.0 90 94 A L H > S+ 0 0 0 45,-2.0 4,-2.1 42,-1.3 43,-0.2 0.774 107.7 66.6 -73.5 -30.5 -19.1 15.1 23.2 91 95 A A H > S+ 0 0 31 41,-0.9 4,-2.3 44,-0.3 -1,-0.2 0.933 102.6 48.4 -56.1 -45.4 -20.8 18.2 21.9 92 96 A S H > S+ 0 0 70 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.825 107.1 56.1 -64.8 -32.1 -23.6 17.7 24.4 93 97 A V H X S+ 0 0 33 -4,-0.9 4,-2.1 2,-0.2 -1,-0.2 0.920 109.3 46.3 -65.2 -38.1 -21.1 17.2 27.2 94 98 A I H X S+ 0 0 7 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.898 112.1 50.8 -70.1 -41.1 -19.6 20.6 26.3 95 99 A T H X S+ 0 0 95 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.934 108.9 51.4 -59.5 -51.0 -23.0 22.2 26.2 96 100 A K H X S+ 0 0 134 -4,-2.5 4,-2.9 1,-0.2 5,-0.2 0.922 108.9 51.8 -51.2 -50.8 -23.9 20.7 29.6 97 101 A G H <>S+ 0 0 5 -4,-2.1 5,-2.6 1,-0.2 4,-0.3 0.884 109.0 49.5 -55.9 -44.4 -20.7 22.2 31.0 98 102 A T H ><5S+ 0 0 77 -4,-2.2 3,-0.6 3,-0.2 -1,-0.2 0.923 114.8 44.3 -61.8 -43.9 -21.4 25.7 29.7 99 103 A K H 3<5S+ 0 0 76 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.920 116.2 44.7 -69.4 -45.6 -25.0 25.6 31.1 100 104 A E T 3<5S- 0 0 121 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.440 106.7-130.5 -72.1 -2.6 -24.0 24.1 34.5 101 105 A R T < 5 + 0 0 227 -3,-0.6 2,-0.4 -4,-0.3 -3,-0.2 0.930 64.7 133.6 45.8 51.4 -21.1 26.6 34.5 102 106 A Q < - 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