==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 24-AUG-09 2WQO . COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE NEK2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR C.MAS-DROUX,R.BAYLISS . 242 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13823.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 164 67.8 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 16.1 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 . 14 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 78 32.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 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 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 84 0, 0.0 2,-0.3 0, 0.0 68,-0.1 0.000 360.0 360.0 360.0 39.8 30.3 8.9 8.9 2 4 A R > - 0 0 142 68,-0.1 3,-2.5 1,-0.0 4,-0.2 -0.962 360.0-110.7-130.8 152.9 33.6 7.2 7.9 3 5 A A G > S+ 0 0 14 -2,-0.3 3,-1.7 1,-0.3 69,-0.1 0.780 113.2 67.0 -52.9 -29.4 35.2 4.1 9.5 4 6 A E G 3 S+ 0 0 102 1,-0.3 -1,-0.3 3,-0.1 20,-0.0 0.629 84.7 72.6 -70.8 -12.6 38.0 6.2 11.0 5 7 A D G < S+ 0 0 45 -3,-2.5 19,-2.8 18,-0.1 20,-0.4 0.588 97.9 56.4 -75.4 -9.7 35.5 7.9 13.3 6 8 A Y E < S-A 23 0A 23 -3,-1.7 2,-0.5 17,-0.2 17,-0.2 -0.908 70.4-143.9-123.6 147.9 35.3 4.7 15.3 7 9 A E E -A 22 0A 81 15,-2.4 15,-2.5 -2,-0.3 2,-0.3 -0.955 23.5-127.7-105.5 131.5 37.8 2.5 17.1 8 10 A V E -A 21 0A 66 -2,-0.5 13,-0.3 13,-0.2 3,-0.1 -0.599 21.6-174.2 -71.2 130.2 37.2 -1.3 17.1 9 11 A L E - 0 0 59 11,-3.1 2,-0.3 1,-0.4 12,-0.2 0.833 62.5 -43.9 -91.4 -44.1 37.3 -2.6 20.7 10 12 A Y E -A 20 0A 119 10,-1.4 10,-2.8 0, 0.0 -1,-0.4 -0.914 61.2 -85.6-178.3 164.8 37.1 -6.3 19.7 11 13 A T E -A 19 0A 57 -2,-0.3 8,-0.3 8,-0.3 3,-0.1 -0.570 23.7-169.9 -83.5 131.6 35.3 -8.7 17.5 12 14 A I E - 0 0 95 6,-3.0 2,-0.3 1,-0.4 7,-0.2 0.923 68.6 -24.4 -83.1 -52.6 32.0 -10.2 18.6 13 15 A G E A 18 0A 33 5,-1.4 5,-3.3 0, 0.0 -1,-0.4 -0.986 360.0 360.0-156.0 164.7 31.8 -12.9 15.9 14 16 A T 0 0 148 -2,-0.3 3,-0.3 3,-0.3 5,-0.0 -0.949 360.0 360.0-126.5 360.0 32.9 -13.9 12.4 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 86 0, 0.0 2,-0.3 0, 0.0 19,-0.2 0.000 360.0 360.0 360.0-143.6 30.9 -11.2 7.4 17 21 A R E - B 0 34A 91 17,-1.0 17,-2.9 -3,-0.3 2,-0.4 -0.991 360.0-142.1-146.7 147.9 32.0 -10.2 10.9 18 22 A C E -AB 13 33A 41 -5,-3.3 -6,-3.0 -2,-0.3 -5,-1.4 -0.941 19.9-176.5-119.1 138.9 30.7 -8.2 13.9 19 23 A Q E -AB 11 32A 11 13,-2.2 13,-2.1 -2,-0.4 2,-0.4 -0.975 28.8-124.9-138.1 140.5 32.7 -5.9 16.1 20 24 A K E -AB 10 31A 36 -10,-2.8 -11,-3.1 -2,-0.4 -10,-1.4 -0.713 42.5-177.5 -79.4 129.6 32.1 -3.9 19.2 21 25 A I E -AB 8 30A 0 9,-2.5 9,-2.8 -2,-0.4 2,-0.4 -0.872 24.1-140.8-130.9 160.2 33.2 -0.3 18.4 22 26 A R E -AB 7 29A 99 -15,-2.5 -15,-2.4 -2,-0.3 2,-0.4 -0.989 20.2-130.4-125.9 127.2 33.5 3.1 20.1 23 27 A R E >> -A 6 0A 74 5,-2.4 4,-2.3 -2,-0.4 3,-0.6 -0.634 16.3-147.4 -76.5 125.3 32.6 6.3 18.4 24 28 A K T 34 S+ 0 0 117 -19,-2.8 -1,-0.1 -2,-0.4 -18,-0.1 0.864 87.9 62.4 -62.7 -43.0 35.6 8.7 18.9 25 29 A S T 34 S+ 0 0 107 -20,-0.4 -1,-0.2 1,-0.2 -19,-0.1 0.802 129.6 1.4 -56.9 -35.7 33.6 12.0 19.1 26 30 A D T <4 S- 0 0 90 -3,-0.6 -1,-0.2 2,-0.1 -2,-0.2 0.381 94.4-110.9-137.9 0.9 31.6 11.0 22.3 27 31 A G < + 0 0 33 -4,-2.3 2,-0.3 1,-0.2 -3,-0.2 0.620 55.2 167.2 73.6 13.2 32.8 7.6 23.4 28 32 A K - 0 0 96 -5,-0.4 -5,-2.4 -6,-0.1 2,-0.4 -0.473 33.5-130.7 -66.1 121.6 29.4 6.0 22.4 29 33 A I E +B 22 0A 54 -2,-0.3 55,-0.5 -7,-0.2 2,-0.2 -0.580 43.8 147.2 -75.5 127.5 29.6 2.2 22.4 30 34 A L E -BC 21 83A 3 -9,-2.8 -9,-2.5 -2,-0.4 2,-0.3 -0.732 34.8-129.5-139.3-175.4 28.1 0.6 19.2 31 35 A V E -BC 20 82A 12 51,-2.3 51,-3.0 -11,-0.3 2,-0.3 -0.967 13.3-157.8-136.4 159.7 28.7 -2.4 17.0 32 36 A W E -BC 19 81A 7 -13,-2.1 -13,-2.2 -2,-0.3 2,-0.4 -0.986 10.8-143.4-132.5 153.9 29.1 -2.8 13.3 33 37 A K E -BC 18 80A 42 47,-1.8 47,-2.7 -2,-0.3 2,-0.6 -0.945 20.4-143.7-107.9 132.8 28.6 -5.7 10.9 34 38 A E E -BC 17 79A 22 -17,-2.9 -17,-1.0 -2,-0.4 2,-0.5 -0.893 15.9-174.5-102.5 117.1 31.2 -5.9 8.0 35 39 A L E - C 0 78A 33 43,-3.1 43,-3.1 -2,-0.6 2,-0.8 -0.949 16.5-147.3-111.3 122.2 30.0 -7.0 4.6 36 40 A D E + C 0 77A 104 -2,-0.5 3,-0.3 41,-0.2 41,-0.2 -0.769 22.9 170.6 -84.1 109.0 32.6 -7.5 1.8 37 41 A Y > + 0 0 17 39,-1.7 3,-3.4 -2,-0.8 -1,-0.2 0.488 48.8 105.3 -93.9 -4.4 30.8 -6.6 -1.4 38 42 A G T 3 S+ 0 0 46 38,-0.9 -1,-0.2 1,-0.3 39,-0.1 0.624 81.4 48.6 -53.9 -16.8 34.0 -6.7 -3.4 39 43 A S T 3 S+ 0 0 117 -3,-0.3 -1,-0.3 37,-0.1 2,-0.3 0.197 95.9 103.2-107.6 13.2 32.9 -10.1 -4.9 40 44 A M < - 0 0 66 -3,-3.4 2,-0.1 1,-0.1 -3,-0.1 -0.690 67.0-124.9-100.8 150.5 29.4 -8.8 -5.8 41 45 A T > - 0 0 80 -2,-0.3 4,-2.1 1,-0.1 5,-0.1 -0.307 35.0-103.5 -78.3 170.6 27.8 -7.7 -9.1 42 46 A E H > S+ 0 0 149 2,-0.2 4,-1.7 1,-0.2 5,-0.1 0.826 123.5 51.4 -66.6 -32.2 26.2 -4.3 -9.6 43 47 A A H > S+ 0 0 62 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.883 109.8 49.2 -72.0 -38.9 22.7 -5.9 -9.3 44 48 A E H > S+ 0 0 101 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.877 112.6 48.4 -64.7 -37.7 23.7 -7.7 -6.1 45 49 A K H X S+ 0 0 70 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.811 107.7 53.8 -73.6 -30.9 25.0 -4.4 -4.8 46 50 A Q H X S+ 0 0 138 -4,-1.7 4,-2.0 2,-0.2 -1,-0.2 0.879 109.7 49.5 -68.6 -38.9 21.8 -2.5 -5.8 47 51 A M H X S+ 0 0 111 -4,-1.9 4,-2.6 2,-0.2 -2,-0.2 0.930 109.9 51.3 -59.2 -48.9 19.9 -5.2 -3.8 48 52 A L H X S+ 0 0 25 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.893 110.2 47.9 -59.0 -44.3 22.2 -4.7 -0.8 49 53 A V H X S+ 0 0 83 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.899 112.3 47.8 -67.2 -41.9 21.7 -0.9 -0.8 50 54 A S H X S+ 0 0 57 -4,-2.0 4,-1.4 2,-0.2 -2,-0.2 0.971 113.4 49.0 -62.1 -50.4 17.9 -1.0 -1.0 51 55 A E H X S+ 0 0 95 -4,-2.6 4,-1.8 1,-0.2 3,-0.5 0.898 111.9 48.2 -53.0 -46.9 17.8 -3.6 1.7 52 56 A V H X S+ 0 0 13 -4,-2.4 4,-1.6 1,-0.2 -1,-0.2 0.871 107.7 56.4 -64.2 -36.2 20.1 -1.6 4.0 53 57 A N H < S+ 0 0 64 -4,-2.0 4,-0.4 1,-0.2 -1,-0.2 0.765 107.0 48.4 -68.4 -26.3 18.0 1.5 3.3 54 58 A L H >X S+ 0 0 101 -4,-1.4 3,-0.9 -3,-0.5 4,-0.7 0.842 106.9 56.2 -80.8 -35.9 14.8 -0.2 4.5 55 59 A L H >< S+ 0 0 49 -4,-1.8 3,-0.6 1,-0.2 11,-0.5 0.844 99.5 61.5 -57.9 -36.6 16.6 -1.4 7.7 56 60 A R T 3< S+ 0 0 37 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.775 99.5 56.9 -62.0 -26.9 17.5 2.2 8.5 57 61 A E T <4 S+ 0 0 91 -3,-0.9 2,-1.1 -4,-0.4 -1,-0.2 0.764 77.5 100.3 -78.5 -31.3 13.8 3.0 8.7 58 62 A L << + 0 0 37 -4,-0.7 2,-0.6 -3,-0.6 8,-0.4 -0.477 45.1 170.8 -64.4 97.1 12.8 0.4 11.4 59 63 A K + 0 0 130 -2,-1.1 5,-0.1 6,-0.1 6,-0.1 -0.943 20.9 130.0-109.2 108.3 12.7 2.5 14.6 60 64 A H > - 0 0 43 -2,-0.6 3,-2.1 3,-0.4 59,-0.0 -0.948 61.3-126.3-160.0 135.9 11.2 0.3 17.4 61 65 A P T 3 S+ 0 0 43 0, 0.0 4,-0.1 0, 0.0 184,-0.1 0.756 112.1 47.9 -62.9 -21.6 12.4 -0.4 20.9 62 66 A N T 3 S+ 0 0 1 80,-0.1 81,-2.9 2,-0.1 2,-0.4 0.172 100.5 76.3-106.2 19.5 12.2 -4.2 20.3 63 67 A I B < S-e 143 0B 8 -3,-2.1 -3,-0.4 79,-0.3 81,-0.2 -0.997 94.5-103.4-123.6 133.4 14.1 -4.1 17.0 64 68 A V - 0 0 4 79,-2.8 2,-0.5 -2,-0.4 -2,-0.1 -0.302 42.3-124.9 -50.5 125.0 17.9 -3.7 16.8 65 69 A R - 0 0 65 -4,-0.1 18,-2.0 -6,-0.1 2,-0.7 -0.694 17.3-155.1 -82.9 120.2 18.4 -0.1 15.7 66 70 A Y E +D 82 0A 13 -2,-0.5 16,-0.3 -11,-0.5 3,-0.1 -0.859 17.1 175.5 -97.0 110.1 20.6 0.4 12.6 67 71 A Y E - 0 0 106 14,-1.6 2,-0.3 -2,-0.7 15,-0.2 0.910 52.3 -4.2 -82.1 -46.7 22.1 3.9 12.8 68 72 A D E -D 81 0A 49 13,-1.4 13,-2.2 2,-0.0 2,-0.4 -0.900 48.1-138.7-150.2 162.6 24.5 4.3 9.8 69 73 A R E -D 80 0A 113 -2,-0.3 2,-0.4 11,-0.2 11,-0.2 -0.996 20.9-166.3-132.3 130.0 26.1 2.6 6.8 70 74 A I E -D 79 0A 2 9,-2.8 9,-3.1 -2,-0.4 2,-0.5 -0.963 5.2-156.7-121.4 131.3 29.7 3.2 6.0 71 75 A I E -D 78 0A 78 -2,-0.4 2,-0.6 7,-0.2 7,-0.2 -0.921 8.4-173.0-107.8 128.3 31.5 2.4 2.8 72 76 A D E >>> -D 77 0A 40 5,-2.6 3,-2.2 -2,-0.5 4,-1.8 -0.776 4.8-178.1-114.1 83.5 35.3 1.9 2.6 73 77 A R T 345S+ 0 0 187 -2,-0.6 -1,-0.1 1,-0.3 5,-0.1 0.700 78.8 68.2 -59.0 -19.6 35.8 1.6 -1.1 74 78 A T T 345S+ 0 0 137 1,-0.2 -1,-0.3 3,-0.1 -2,-0.0 0.858 117.5 22.7 -61.6 -38.3 39.5 1.0 -0.4 75 79 A N T <45S- 0 0 43 -3,-2.2 -2,-0.2 2,-0.2 -37,-0.2 0.541 102.0-128.0-103.1 -10.8 38.5 -2.3 1.2 76 80 A T T <5 + 0 0 42 -4,-1.8 -39,-1.7 1,-0.3 -38,-0.9 0.845 63.4 146.3 55.7 35.7 35.2 -2.7 -0.7 77 81 A T E < -CD 36 72A 16 -5,-1.6 -5,-2.6 -41,-0.2 2,-0.4 -0.889 40.2-153.8-106.7 130.2 33.9 -3.2 2.9 78 82 A L E -CD 35 71A 12 -43,-3.1 -43,-3.1 -2,-0.5 2,-0.5 -0.883 8.9-158.4-100.8 134.4 30.4 -2.1 3.9 79 83 A Y E -CD 34 70A 29 -9,-3.1 -9,-2.8 -2,-0.4 2,-0.7 -0.958 6.2-161.9-115.9 120.9 29.8 -1.3 7.6 80 84 A I E -CD 33 69A 7 -47,-2.7 -47,-1.8 -2,-0.5 2,-0.4 -0.921 14.7-154.4 -99.4 115.5 26.4 -1.3 9.2 81 85 A V E +CD 32 68A 2 -13,-2.2 -14,-1.6 -2,-0.7 -13,-1.4 -0.786 25.5 159.9 -92.0 129.3 26.6 0.6 12.4 82 86 A M E -CD 31 66A 20 -51,-3.0 -51,-2.3 -2,-0.4 -16,-0.2 -0.885 42.9 -71.1-143.0 169.4 23.9 -0.4 15.0 83 87 A E E -C 30 0A 27 -18,-2.0 2,-0.5 -2,-0.3 -53,-0.2 -0.224 48.2-117.2 -61.1 153.5 23.2 -0.3 18.7 84 88 A Y - 0 0 62 -55,-0.5 2,-0.7 -63,-0.0 -1,-0.1 -0.860 18.2-159.3 -96.5 127.8 25.2 -2.5 21.1 85 89 A C > - 0 0 16 -2,-0.5 3,-2.1 51,-0.1 50,-0.3 -0.863 4.0-167.2-106.6 95.8 23.2 -5.2 23.0 86 90 A E T 3 S+ 0 0 130 -2,-0.7 50,-0.2 1,-0.3 -1,-0.1 0.650 78.3 66.6 -64.3 -14.4 25.4 -6.0 26.0 87 91 A G T 3 S- 0 0 38 48,-2.3 -1,-0.3 1,-0.2 49,-0.2 0.579 95.1-139.1 -86.1 -8.8 23.5 -9.1 26.9 88 92 A G E < -F 135 0B 32 -3,-2.1 47,-2.6 47,-0.6 -1,-0.2 -0.425 38.4 -44.7 83.1-163.1 24.3 -11.1 23.8 89 93 A D E > -F 134 0B 29 45,-0.2 4,-1.1 -2,-0.1 45,-0.2 -0.565 47.1-111.4-104.3 170.6 21.8 -13.3 22.0 90 94 A L H > S+ 0 0 0 43,-2.0 4,-2.7 40,-1.4 5,-0.2 0.781 111.1 67.8 -71.0 -30.2 19.2 -15.8 23.2 91 95 A A H > S+ 0 0 31 39,-0.9 4,-2.2 42,-0.3 -1,-0.2 0.928 103.2 45.6 -55.9 -44.6 21.1 -18.8 21.8 92 96 A S H > S+ 0 0 73 2,-0.2 4,-2.7 -3,-0.2 -1,-0.2 0.831 109.9 54.2 -68.5 -36.9 23.8 -18.2 24.3 93 97 A V H X S+ 0 0 30 -4,-1.1 4,-1.8 2,-0.2 -1,-0.2 0.939 110.8 46.1 -59.8 -45.8 21.3 -17.7 27.1 94 98 A I H X S+ 0 0 7 -4,-2.7 4,-2.2 2,-0.2 -2,-0.2 0.891 113.5 49.4 -64.9 -38.3 19.7 -21.1 26.2 95 99 A T H X S+ 0 0 93 -4,-2.2 4,-2.6 -5,-0.2 -2,-0.2 0.927 108.1 53.2 -67.5 -44.9 23.2 -22.7 26.0 96 100 A K H X S+ 0 0 128 -4,-2.7 4,-2.6 1,-0.2 -1,-0.2 0.889 109.6 50.0 -52.6 -43.0 24.1 -21.3 29.4 97 101 A G H <>S+ 0 0 6 -4,-1.8 5,-2.1 2,-0.2 -2,-0.2 0.906 110.1 48.6 -67.3 -44.0 21.0 -22.8 30.9 98 102 A T H ><5S+ 0 0 80 -4,-2.2 3,-1.2 3,-0.2 -2,-0.2 0.958 114.6 47.1 -56.5 -52.4 21.7 -26.2 29.4 99 103 A K H 3<5S+ 0 0 165 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.947 115.9 41.0 -56.0 -57.6 25.2 -26.2 30.7 100 104 A E T 3<5S- 0 0 125 -4,-2.6 -1,-0.3 -5,-0.2 -2,-0.2 0.260 107.3-124.1 -82.3 13.8 24.5 -25.0 34.2 101 105 A R T < 5 + 0 0 228 -3,-1.2 2,-0.4 -4,-0.2 -3,-0.2 0.808 67.2 132.8 51.0 38.4 21.5 -27.3 34.4 102 106 A Q < - 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