==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 23-APR-07 2PMO . COMPND 2 MOLECULE: SER/THR PROTEIN KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM; . AUTHOR A.MERCKX,A.ECHALIER,M.NOBLE,J.ENDICOTT . 340 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18502.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 222 65.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 1.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 60 17.6 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 2.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 26 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 87 25.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 3 1 0 1 0 0 1 0 1 0 0 1 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 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 PARALLEL BRIDGES PER LADDER . 2 3 3 2 0 1 2 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 . 3 1 1 0 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 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 -4 X G 0 0 118 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -70.1 9.4 -16.8 -8.5 2 -3 X P - 0 0 136 0, 0.0 2,-0.2 0, 0.0 86,-0.0 -0.525 360.0-153.7 -68.4 115.2 11.0 -20.2 -8.3 3 -2 X L - 0 0 60 -2,-0.5 3,-0.1 1,-0.2 89,-0.1 -0.533 21.3-121.7 -77.7 155.9 8.7 -23.0 -7.0 4 -1 X G - 0 0 37 1,-0.2 -1,-0.2 -2,-0.2 2,-0.2 0.425 45.3 -47.7 -80.8-148.3 10.4 -25.9 -5.3 5 0 X S >> - 0 0 54 1,-0.1 4,-1.6 86,-0.0 3,-0.5 -0.494 57.8-106.4 -79.6 160.5 10.4 -29.7 -6.0 6 1 X M H 3> S+ 0 0 4 1,-0.2 4,-2.7 2,-0.2 3,-0.3 0.892 124.0 58.5 -53.4 -41.2 7.1 -31.4 -6.5 7 2 X K H 34 S+ 0 0 121 1,-0.2 4,-0.3 2,-0.2 -1,-0.2 0.871 105.3 49.2 -54.0 -43.0 7.5 -32.9 -3.0 8 3 X D H <4 S+ 0 0 100 -3,-0.5 -1,-0.2 2,-0.2 -2,-0.2 0.787 111.0 50.0 -67.6 -31.9 7.7 -29.3 -1.7 9 4 X I H >< S+ 0 0 24 -4,-1.6 3,-0.6 -3,-0.3 -2,-0.2 0.922 116.2 39.9 -73.5 -43.5 4.6 -28.4 -3.5 10 5 X L G >< S+ 0 0 4 -4,-2.7 3,-1.2 1,-0.2 -1,-0.2 0.337 86.3 101.8 -87.6 5.7 2.5 -31.4 -2.3 11 6 X S G 3 S+ 0 0 83 -4,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.694 87.7 41.1 -62.5 -21.7 4.0 -31.1 1.2 12 7 X N G < S+ 0 0 152 -3,-0.6 2,-0.3 -4,-0.2 -1,-0.2 0.330 87.6 110.8-109.3 3.5 0.8 -29.4 2.4 13 8 X Y < - 0 0 50 -3,-1.2 3,-0.5 1,-0.1 86,-0.0 -0.660 53.2-156.9 -81.7 134.9 -1.8 -31.6 0.5 14 9 X S S S+ 0 0 127 -2,-0.3 -1,-0.1 1,-0.2 -3,-0.0 0.507 84.9 47.8 -93.7 -7.7 -3.8 -33.8 2.8 15 10 X N + 0 0 74 2,-0.1 96,-1.6 97,-0.0 2,-0.6 -0.317 68.4 146.6-129.1 50.7 -4.8 -36.5 0.3 16 11 X L E -a 111 0A 45 -3,-0.5 2,-0.4 94,-0.2 96,-0.2 -0.807 32.2-158.9 -87.9 118.9 -1.6 -37.4 -1.4 17 12 X I E -a 112 0A 49 94,-3.2 96,-2.4 -2,-0.6 2,-0.3 -0.834 18.1-116.4-106.4 137.7 -1.7 -41.1 -2.3 18 13 X Y E -a 113 0A 209 -2,-0.4 96,-0.2 94,-0.2 94,-0.0 -0.564 40.1-105.6 -69.9 126.7 1.4 -43.2 -3.0 19 14 X L + 0 0 35 94,-1.9 2,-0.3 -2,-0.3 -1,-0.1 -0.275 45.3 168.4 -56.4 129.6 1.5 -44.6 -6.6 20 15 X N + 0 0 91 2,-0.0 11,-2.8 -3,-0.0 2,-0.3 -0.774 6.1 179.4-146.9 98.9 0.6 -48.3 -6.9 21 16 X K E +B 30 0A 100 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.735 13.0 157.1 -95.1 149.7 -0.0 -49.7 -10.3 22 17 X Y E -B 29 0A 56 7,-1.3 7,-2.8 -2,-0.3 2,-0.4 -0.971 33.7-123.0-162.0 169.6 -0.9 -53.4 -10.7 23 18 X V E -B 28 0A 87 -2,-0.3 2,-0.6 5,-0.2 5,-0.2 -0.977 15.2-175.8-130.3 120.2 -2.6 -55.9 -13.1 24 19 X K E > -B 27 0A 124 3,-1.5 3,-1.6 -2,-0.4 2,-0.2 -0.951 67.9 -51.2-114.0 108.2 -5.4 -58.2 -12.2 25 20 X E T 3 S- 0 0 145 -2,-0.6 0, 0.0 1,-0.2 0, 0.0 -0.452 121.5 -17.2 63.0-128.3 -6.2 -60.5 -15.2 26 21 X K T 3 S+ 0 0 176 -2,-0.2 2,-0.3 -3,-0.1 -1,-0.2 0.374 119.8 96.8 -87.1 3.5 -6.7 -58.5 -18.4 27 22 X D E < -B 24 0A 54 -3,-1.6 -3,-1.5 7,-0.0 2,-0.5 -0.769 61.2-147.7-108.3 141.8 -7.2 -55.3 -16.4 28 23 X K E -B 23 0A 135 7,-0.4 7,-3.4 -2,-0.3 2,-0.3 -0.906 20.5-165.8-108.2 127.2 -4.8 -52.4 -15.5 29 24 X Y E -BC 22 34A 41 -7,-2.8 -7,-1.3 -2,-0.5 2,-0.4 -0.783 23.4-162.9-116.1 152.6 -5.2 -50.6 -12.2 30 25 X I E > S-BC 21 33A 2 3,-2.4 3,-2.1 -2,-0.3 -9,-0.2 -0.923 87.5 -35.4-125.7 103.9 -4.0 -47.4 -10.6 31 26 X N T 3 S- 0 0 25 -11,-2.8 -10,-0.1 -2,-0.4 3,-0.1 0.929 125.6 -41.3 46.0 60.9 -4.6 -47.7 -6.8 32 27 X D T 3 S+ 0 0 99 -12,-0.2 2,-0.8 1,-0.2 -1,-0.3 0.274 112.6 121.8 71.2 -11.1 -7.9 -49.6 -7.3 33 28 X Y E < -C 30 0A 25 -3,-2.1 -3,-2.4 19,-0.1 2,-0.4 -0.772 59.5-141.5 -82.7 112.7 -9.0 -47.3 -10.2 34 29 X R E -CD 29 51A 51 17,-2.7 17,-1.2 -2,-0.8 2,-0.5 -0.636 13.7-123.4 -79.0 127.7 -9.5 -49.7 -13.1 35 30 X I E + D 0 50A 55 -7,-3.4 -7,-0.4 -2,-0.4 15,-0.2 -0.595 39.7 162.8 -75.7 117.6 -8.3 -48.3 -16.5 36 31 X I E - 0 0 63 13,-2.2 2,-0.3 -2,-0.5 -1,-0.2 0.868 59.6 -42.7 -94.9 -71.6 -11.2 -48.3 -19.0 37 32 X R E - D 0 49A 137 12,-0.7 12,-2.5 0, 0.0 2,-0.5 -0.956 58.3 -95.1-152.7 162.9 -10.1 -45.9 -21.9 38 33 X T E - D 0 48A 68 -2,-0.3 10,-0.3 10,-0.2 3,-0.2 -0.782 27.7-161.7 -85.5 126.6 -8.5 -42.5 -22.3 39 34 X L E S- 0 0 48 8,-1.7 2,-0.3 -2,-0.5 9,-0.2 0.904 73.2 -4.2 -72.6 -43.4 -11.2 -39.8 -22.6 40 35 X N E - D 0 47A 86 7,-1.2 7,-2.6 0, 0.0 2,-0.6 -0.949 56.7-153.1-156.3 131.2 -8.8 -37.2 -24.1 41 36 X Q E + D 0 46A 102 -2,-0.3 5,-0.2 5,-0.2 -3,-0.0 -0.931 12.9 176.9-106.4 111.5 -5.1 -36.9 -24.8 42 37 X G - 0 0 43 3,-2.5 4,-0.2 -2,-0.6 -1,-0.1 0.253 43.1-123.1 -95.2 11.5 -3.8 -33.3 -24.8 43 38 X K S S+ 0 0 181 2,-0.3 3,-0.1 1,-0.2 -2,-0.0 0.611 110.1 58.0 43.9 18.0 -0.1 -34.3 -25.4 44 39 X F S S- 0 0 86 1,-0.6 19,-0.4 17,-0.1 2,-0.3 0.271 127.9 -5.6-123.5 -18.1 0.9 -32.4 -22.2 45 40 X N - 0 0 18 17,-0.1 -3,-2.5 2,-0.0 -1,-0.6 -0.954 66.6-138.3-160.8 155.0 -1.4 -34.7 -20.1 46 41 X K E -DE 41 61A 62 15,-1.5 15,-3.4 -2,-0.3 2,-0.5 -0.899 12.3-138.6-118.7 157.8 -3.9 -37.4 -20.8 47 42 X I E -DE 40 60A 32 -7,-2.6 -8,-1.7 -2,-0.3 -7,-1.2 -0.966 20.1-159.2-115.4 126.7 -7.3 -37.8 -19.0 48 43 X I E -DE 38 59A 11 11,-1.9 11,-3.2 -2,-0.5 2,-0.4 -0.921 12.3-139.1-115.6 128.6 -8.2 -41.4 -18.2 49 44 X L E +DE 37 58A 4 -12,-2.5 -13,-2.2 -2,-0.5 -12,-0.7 -0.725 35.4 175.3 -79.7 129.3 -11.7 -42.8 -17.5 50 45 X C E -DE 35 57A 0 7,-3.2 7,-2.1 -2,-0.4 2,-0.4 -0.807 24.8-134.1-132.0 172.5 -11.6 -45.2 -14.6 51 46 X E E +DE 34 56A 59 -17,-1.2 -17,-2.7 -2,-0.3 2,-0.3 -0.997 24.4 160.4-132.3 132.4 -13.8 -47.3 -12.4 52 47 X K E > S- E 0 55A 52 3,-2.4 3,-0.6 -2,-0.4 -19,-0.1 -0.872 75.3 -8.7-150.5 119.3 -13.9 -47.8 -8.6 53 48 X D T 3 S- 0 0 129 -2,-0.3 3,-0.1 1,-0.2 -20,-0.0 0.929 124.6 -56.7 61.1 53.0 -16.9 -49.1 -6.7 54 49 X N T 3 S+ 0 0 161 1,-0.2 2,-0.4 0, 0.0 -1,-0.2 0.672 118.2 112.8 55.7 17.1 -19.4 -49.1 -9.6 55 50 X K E < -E 52 0A 112 -3,-0.6 -3,-2.4 0, 0.0 2,-0.4 -0.919 65.1-129.5-117.7 144.7 -18.6 -45.4 -9.9 56 51 X F E +E 51 0A 87 -2,-0.4 68,-0.8 -5,-0.2 2,-0.3 -0.767 26.7 178.5 -94.3 140.3 -16.8 -43.7 -12.8 57 52 X Y E -EF 50 123A 23 -7,-2.1 -7,-3.2 -2,-0.4 2,-0.4 -0.886 22.4-136.4-130.4 164.5 -13.8 -41.3 -12.2 58 53 X A E -EF 49 122A 8 64,-2.7 64,-2.8 -2,-0.3 2,-0.6 -0.980 16.7-164.3-127.0 119.7 -11.5 -39.3 -14.5 59 54 X L E -EF 48 121A 0 -11,-3.2 -11,-1.9 -2,-0.4 2,-0.6 -0.894 10.7-146.7-112.1 110.6 -7.8 -39.3 -13.7 60 55 X K E -EF 47 120A 10 60,-1.9 60,-1.7 -2,-0.6 2,-0.4 -0.626 18.8-151.5 -76.1 114.9 -5.5 -36.6 -15.3 61 56 X K E +EF 46 119A 41 -15,-3.4 -15,-1.5 -2,-0.6 2,-0.3 -0.758 18.1 175.8 -90.2 131.3 -2.1 -38.2 -16.0 62 57 X Y E - 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0 0 79 8,-1.4 9,-0.1 -2,-0.2 -1,-0.1 0.570 35.8-132.4-123.8 -24.2 10.9 -17.6 -22.6 75 70 X K - 0 0 154 7,-1.0 6,-0.1 3,-0.0 5,-0.1 0.796 20.1-130.8 62.4 120.0 13.6 -14.8 -22.5 76 71 X S - 0 0 32 4,-0.4 3,-0.3 3,-0.1 5,-0.1 0.136 23.6 -98.4 -83.1-161.9 14.3 -13.3 -19.1 77 72 X N S S+ 0 0 156 1,-0.1 4,-0.1 3,-0.1 -1,-0.1 0.680 110.0 60.5 -88.8 -20.3 14.5 -9.7 -17.9 78 73 X N S S- 0 0 106 2,-0.4 2,-2.4 1,-0.1 -1,-0.1 -0.074 103.9-110.2-113.2 29.0 18.3 -9.4 -18.1 79 74 X D S S+ 0 0 154 -3,-0.3 -3,-0.1 1,-0.1 2,-0.1 -0.344 91.7 103.6 73.9 -57.5 19.4 -10.0 -21.8 80 75 X K S S- 0 0 168 -2,-2.4 -4,-0.4 1,-0.1 -2,-0.4 -0.368 84.3-106.8 -57.3 127.2 21.0 -13.4 -20.8 81 76 X I - 0 0 113 -6,-0.1 2,-0.3 -2,-0.1 -1,-0.1 -0.235 29.9-155.6 -68.3 142.2 18.6 -16.1 -22.0 82 77 X S - 0 0 23 -3,-0.1 -8,-1.4 -6,-0.0 -7,-1.0 -0.913 5.4-148.6-114.2 146.6 16.3 -18.2 -19.6 83 78 X I E -H 73 0B 71 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.916 9.5-170.8-117.0 140.6 14.9 -21.6 -20.3 84 79 X K E -H 72 0B 106 -12,-1.8 -12,-1.3 -2,-0.4 2,-0.2 -0.963 9.7-152.4-133.7 117.2 11.6 -23.1 -19.1 85 80 X S E >> -H 71 0B 11 -2,-0.4 4,-1.1 -14,-0.2 3,-0.8 -0.499 33.3-111.4 -79.1 154.9 10.5 -26.7 -19.4 86 81 X K H 3> S+ 0 0 40 -16,-2.7 4,-1.0 -19,-0.7 -18,-0.2 0.641 117.9 67.1 -60.6 -12.7 6.9 -27.6 -19.6 87 82 X Y H 3> S+ 0 0 18 -20,-0.7 4,-2.4 -17,-0.3 -1,-0.2 0.894 92.6 56.2 -75.0 -41.8 7.5 -29.2 -16.2 88 83 X D H <> S+ 0 0 64 -3,-0.8 4,-1.4 1,-0.2 -2,-0.2 0.905 106.6 53.2 -46.3 -46.7 8.1 -25.8 -14.6 89 84 X D H X S+ 0 0 45 -4,-1.1 4,-1.9 1,-0.2 -1,-0.2 0.845 107.0 50.6 -60.0 -38.2 4.6 -25.0 -16.0 90 85 X F H X S+ 0 0 4 -4,-1.0 4,-3.2 2,-0.2 -1,-0.2 0.878 99.4 63.9 -70.2 -40.2 3.1 -28.0 -14.3 91 86 X K H X S+ 0 0 35 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.926 109.5 41.5 -45.5 -48.8 4.7 -27.1 -11.0 92 87 X N H X S+ 0 0 30 -4,-1.4 4,-1.7 1,-0.2 -1,-0.2 0.880 111.0 55.3 -69.1 -40.8 2.5 -24.0 -11.1 93 88 X E H X S+ 0 0 16 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.871 107.8 51.8 -58.1 -38.8 -0.5 -25.9 -12.4 94 89 X L H X S+ 0 0 0 -4,-3.2 4,-3.3 2,-0.2 5,-0.3 0.995 104.8 52.6 -59.1 -65.5 -0.2 -28.2 -9.4 95 90 X Q H < S+ 0 0 67 -4,-1.8 4,-0.5 1,-0.2 -1,-0.2 0.824 113.7 47.1 -35.3 -43.4 -0.1 -25.5 -6.7 96 91 X I H >X S+ 0 0 0 -4,-1.7 3,-2.4 2,-0.2 4,-0.9 0.986 112.3 45.4 -70.4 -57.5 -3.3 -24.2 -8.3 97 92 X I H >< S+ 0 0 3 -4,-2.5 3,-0.5 1,-0.3 11,-0.4 0.831 105.1 67.4 -48.8 -35.5 -5.1 -27.6 -8.5 98 93 X T T 3< S+ 0 0 38 -4,-3.3 -1,-0.3 1,-0.2 -2,-0.2 0.702 111.6 29.4 -65.7 -21.5 -3.9 -28.1 -5.0 99 94 X D T <4 S+ 0 0 39 -3,-2.4 2,-0.6 -4,-0.5 -1,-0.2 0.342 84.4 113.4-128.2 10.9 -6.2 -25.3 -3.7 100 95 X I << + 0 0 5 -4,-0.9 8,-0.4 -3,-0.5 2,-0.3 -0.725 31.1 161.9 -74.1 118.6 -9.2 -25.1 -6.0 101 96 X K + 0 0 134 -2,-0.6 2,-0.3 6,-0.1 5,-0.1 -0.847 22.4 127.9-137.9 99.3 -12.3 -26.2 -4.0 102 97 X N - 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