==== 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 22-FEB-07 2EFJ . COMPND 2 MOLECULE: 3,7-DIMETHYLXANTHINE METHYLTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: COFFEA CANEPHORA; . AUTHOR A.A.MCCARTHY,J.G.MCCARTHY . 349 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15131.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 251 71.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 7.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 23 6.6 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 . 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 . 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 . 23 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 132 37.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 2.0 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 0 1 0 0 1 1 0 1 2 0 0 0 0 0 0 1 0 1 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 0 1 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 PARALLEL BRIDGES PER LADDER . 1 0 0 0 0 0 1 0 0 0 1 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 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 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 L >> 0 0 74 0, 0.0 4,-3.6 0, 0.0 3,-2.5 0.000 360.0 360.0 360.0 -23.7 16.8 22.1 44.1 2 4 A Q T 34 + 0 0 97 147,-0.3 86,-0.5 1,-0.3 87,-0.3 0.814 360.0 32.4 -41.2 -37.7 14.8 24.5 41.9 3 5 A E T 34 S+ 0 0 84 84,-0.1 -1,-0.3 85,-0.1 3,-0.0 0.223 127.4 40.7-109.3 13.7 14.1 21.4 39.8 4 6 A V T <4 S+ 0 0 84 -3,-2.5 2,-0.2 1,-0.0 -2,-0.2 0.640 91.0 89.2-125.0 -42.1 14.1 18.8 42.6 5 7 A L < + 0 0 8 -4,-3.6 84,-0.3 303,-0.1 2,-0.3 -0.438 46.4 123.1 -75.2 132.8 12.3 20.3 45.6 6 8 A H - 0 0 46 -2,-0.2 303,-0.2 299,-0.2 3,-0.1 -0.894 58.6 -96.2-173.6 155.6 8.5 20.0 46.0 7 9 A M - 0 0 13 -2,-0.3 298,-0.2 1,-0.1 2,-0.2 -0.370 63.9 -72.0 -72.3 160.2 6.1 18.7 48.6 8 10 A N 0 0 26 296,-2.4 5,-3.2 1,-0.2 6,-0.5 -0.375 360.0 360.0 -57.0 122.5 4.7 15.2 48.2 9 11 A G 0 0 78 3,-0.2 3,-0.2 -2,-0.2 -1,-0.2 -0.055 360.0 360.0 -69.9 360.0 2.3 15.2 45.2 10 ! 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 11 16 A T 0 0 98 0, 0.0 -3,-0.1 0, 0.0 5,-0.0 0.000 360.0 360.0 360.0-176.2 0.9 10.1 51.2 12 17 A S > - 0 0 33 -3,-0.2 4,-1.4 1,-0.1 -3,-0.2 -0.055 360.0-128.0 -67.6 156.0 0.3 13.5 49.6 13 18 A Y H > S+ 0 0 30 -5,-3.2 4,-1.7 291,-0.2 -4,-0.1 0.864 112.1 59.6 -62.3 -38.6 0.9 17.0 51.0 14 19 A A H 4 S+ 0 0 36 -6,-0.5 -1,-0.2 1,-0.2 3,-0.2 0.918 107.2 42.6 -54.9 -49.9 -2.7 17.7 49.9 15 20 A K H 4 S+ 0 0 93 1,-0.2 -1,-0.2 44,-0.1 -2,-0.2 0.817 120.6 41.4 -71.1 -30.3 -4.2 14.9 52.1 16 21 A N H < S+ 0 0 22 -4,-1.4 -1,-0.2 284,-0.1 -2,-0.2 0.576 93.5 101.5 -96.9 -11.8 -2.1 15.7 55.2 17 22 A S < - 0 0 24 -4,-1.7 2,-0.3 -3,-0.2 3,-0.1 -0.153 50.8-166.5 -66.8 162.7 -2.2 19.5 55.1 18 23 A S >> - 0 0 29 1,-0.1 3,-1.2 263,-0.0 4,-0.6 -0.945 33.4-145.6-159.5 137.8 -4.4 21.6 57.3 19 24 A Y T 34>S+ 0 0 46 -2,-0.3 5,-2.1 1,-0.2 -1,-0.1 0.838 100.7 68.8 -59.7 -34.8 -5.7 25.1 57.6 20 25 A N T 345S+ 0 0 80 1,-0.2 -1,-0.2 3,-0.2 261,-0.1 0.433 90.1 61.7 -70.1 -4.4 -5.6 24.6 61.4 21 26 A L T <45S- 0 0 23 -3,-1.2 -1,-0.2 259,-0.1 -2,-0.1 0.953 128.9 -23.1 -90.6 -62.4 -1.8 24.4 61.6 22 27 A F T >X5S+ 0 0 25 -4,-0.6 4,-1.7 2,-0.1 3,-1.4 0.737 123.4 69.0-118.6 -41.2 -0.4 27.8 60.4 23 28 A L H 3>5S+ 0 0 3 -5,-0.4 4,-3.1 1,-0.3 -3,-0.2 0.852 96.0 56.2 -56.9 -40.5 -3.0 29.5 58.2 24 29 A I H 34 S+ 0 0 101 -3,-1.4 4,-0.5 2,-0.1 -1,-0.2 0.832 114.4 47.0 -78.5 -32.9 -2.8 32.0 62.8 26 31 A V H >X S+ 0 0 2 -4,-1.7 4,-2.6 1,-0.2 3,-0.9 0.893 96.4 76.9 -70.7 -44.4 -1.9 33.9 59.6 27 32 A K H 3X S+ 0 0 55 -4,-3.1 4,-2.8 1,-0.3 5,-0.2 0.805 93.2 45.5 -38.8 -58.9 -5.5 34.8 58.7 28 33 A P H 3> S+ 0 0 78 0, 0.0 4,-1.8 0, 0.0 -1,-0.3 0.872 117.1 46.1 -59.2 -35.0 -6.1 37.7 61.2 29 34 A V H S+ 0 0 0 -4,-1.9 5,-0.8 2,-0.2 4,-0.4 0.902 107.5 47.7 -62.4 -46.4 -3.5 48.3 52.0 38 43 A L H ><5S+ 0 0 29 -4,-2.0 3,-0.9 1,-0.2 -1,-0.2 0.885 112.5 50.6 -61.9 -38.5 -6.9 49.3 50.7 39 44 A R H 3<5S+ 0 0 175 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.792 101.0 62.3 -70.6 -29.9 -6.9 52.3 53.1 40 45 A A T 3<5S- 0 0 57 -4,-1.7 -1,-0.2 -5,-0.1 -2,-0.2 0.562 100.3-138.9 -71.2 -12.5 -3.4 53.3 52.0 41 46 A N T < 5 - 0 0 113 -3,-0.9 -3,-0.1 -4,-0.4 3,-0.1 0.891 23.3-166.1 56.3 48.6 -4.8 53.9 48.5 42 47 A L > < - 0 0 6 -5,-0.8 3,-1.9 1,-0.1 4,-0.3 -0.318 41.4 -75.3 -60.0 149.0 -1.9 52.5 46.5 43 48 A P T 3 S- 0 0 75 0, 0.0 -1,-0.1 0, 0.0 154,-0.1 -0.179 113.2 -5.7 -53.7 132.5 -2.1 53.4 42.8 44 49 A N T >> S+ 0 0 125 -3,-0.1 4,-2.5 1,-0.1 3,-2.0 0.331 92.1 126.1 69.4 -3.2 -4.7 51.3 40.9 45 50 A I T <4 S+ 0 0 0 -3,-1.9 -1,-0.1 1,-0.3 4,-0.1 0.782 73.2 51.2 -59.2 -29.4 -5.6 49.1 44.0 46 51 A N T 34 S+ 0 0 91 -4,-0.3 -1,-0.3 2,-0.1 3,-0.1 0.490 115.7 42.8 -88.0 -2.3 -9.3 49.9 43.7 47 52 A K T <4 S- 0 0 63 -3,-2.0 32,-2.9 1,-0.2 2,-0.4 0.799 135.8 -0.3 -94.7 -63.9 -9.3 49.0 40.0 48 53 A C E < -a 79 0A 34 -4,-2.5 2,-0.8 30,-0.2 -1,-0.2 -0.957 61.7-154.4-135.7 117.8 -7.2 45.9 40.2 49 54 A F E -a 80 0A 0 30,-2.8 32,-2.1 -2,-0.4 2,-0.5 -0.784 19.2-157.1 -88.3 106.7 -5.6 44.4 43.4 50 55 A K E +a 81 0A 50 -2,-0.8 87,-2.2 30,-0.2 88,-1.5 -0.831 17.7 173.4 -97.5 123.5 -2.6 42.4 42.2 51 56 A V E -ab 82 138A 0 30,-2.6 32,-2.5 -2,-0.5 2,-0.4 -0.964 18.0-159.5-133.8 140.0 -1.4 39.6 44.6 52 57 A G E -ab 83 139A 0 86,-2.0 88,-2.5 -2,-0.3 2,-0.6 -0.968 7.4-155.1-117.7 136.1 1.2 36.8 44.5 53 58 A D E > -ab 84 140A 1 30,-2.5 32,-2.9 -2,-0.4 2,-0.8 -0.966 18.2-154.8-109.0 112.8 1.2 33.6 46.7 54 59 A L E 3 S+a 85 0A 0 86,-3.2 88,-0.2 -2,-0.6 32,-0.2 -0.835 77.1 9.8-102.0 105.6 4.9 32.6 46.8 55 60 A G T 3 S+ 0 0 0 30,-2.5 -1,-0.3 -2,-0.8 31,-0.2 0.845 74.2 164.8 92.2 50.5 5.2 28.8 47.4 56 61 A C < - 0 0 0 29,-2.4 30,-0.1 -3,-0.6 9,-0.1 0.723 16.3-176.2 -68.8 -23.7 1.5 28.0 47.0 57 62 A A - 0 0 1 28,-0.3 2,-0.3 297,-0.1 -1,-0.2 -0.344 34.1 -82.0 56.0-138.1 2.2 24.2 46.7 58 63 A S S S+ 0 0 17 36,-0.0 3,-0.3 -2,-0.0 34,-0.1 -0.888 78.4 62.3-144.5 176.4 -1.1 22.3 46.0 59 64 A G S >> S- 0 0 17 -2,-0.3 4,-1.1 1,-0.2 3,-1.0 -0.420 101.6 -37.9 99.1-173.5 -4.0 21.0 48.0 60 65 A P H 3> S+ 0 0 70 0, 0.0 4,-3.2 0, 0.0 5,-0.2 0.865 129.5 64.1 -55.0 -40.5 -6.7 22.6 50.1 61 66 A N H 3> S+ 0 0 8 -3,-0.3 4,-2.5 2,-0.2 5,-0.2 0.811 97.3 56.3 -54.2 -36.8 -4.2 25.1 51.6 62 67 A T H <> S+ 0 0 1 -3,-1.0 4,-1.9 2,-0.2 -1,-0.2 0.972 115.2 37.4 -57.8 -55.5 -3.7 26.7 48.1 63 68 A F H X S+ 0 0 17 -4,-1.1 4,-2.9 2,-0.2 -2,-0.2 0.847 113.8 56.6 -64.5 -37.0 -7.4 27.4 47.8 64 69 A S H X S+ 0 0 18 -4,-3.2 4,-2.7 2,-0.2 -1,-0.2 0.903 107.3 48.8 -63.6 -40.4 -7.7 28.3 51.5 65 70 A T H X S+ 0 0 1 -4,-2.5 4,-2.5 -5,-0.2 -2,-0.2 0.944 112.2 48.1 -64.3 -46.3 -5.1 31.0 51.1 66 71 A V H X S+ 0 0 2 -4,-1.9 4,-3.1 2,-0.2 5,-0.2 0.949 112.0 50.2 -56.6 -50.3 -6.8 32.4 48.0 67 72 A R H X S+ 0 0 100 -4,-2.9 4,-3.1 1,-0.2 5,-0.3 0.935 109.7 50.0 -52.5 -52.6 -10.2 32.4 49.8 68 73 A D H X S+ 0 0 10 -4,-2.7 4,-2.3 2,-0.2 -1,-0.2 0.912 113.0 47.4 -53.3 -45.4 -8.6 34.2 52.8 69 74 A I H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.967 114.6 45.6 -58.2 -53.4 -7.2 36.8 50.4 70 75 A V H X S+ 0 0 1 -4,-3.1 4,-2.0 1,-0.2 -2,-0.2 0.913 114.5 46.6 -60.7 -47.2 -10.5 37.3 48.5 71 76 A Q H < S+ 0 0 65 -4,-3.1 4,-0.4 -5,-0.2 -1,-0.2 0.887 111.1 53.7 -63.7 -38.9 -12.6 37.5 51.7 72 77 A S H >< S+ 0 0 0 -4,-2.3 3,-1.0 -5,-0.3 -2,-0.2 0.924 109.9 47.2 -59.5 -45.3 -10.1 39.9 53.2 73 78 A I H 3< S+ 0 0 11 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.878 116.0 45.0 -62.2 -39.3 -10.4 42.2 50.1 74 79 A D T 3< S+ 0 0 55 -4,-2.0 2,-0.3 -5,-0.2 -1,-0.2 0.309 82.6 131.9 -91.3 8.8 -14.2 42.0 50.2 75 80 A K < 0 0 75 -3,-1.0 -3,-0.1 -4,-0.4 -4,-0.0 -0.458 360.0 360.0 -72.0 124.3 -14.6 42.5 54.0 76 81 A V 0 0 191 -2,-0.3 -1,-0.1 0, 0.0 -2,-0.1 -0.802 360.0 360.0 -98.2 360.0 -17.3 45.2 55.0 77 ! 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 78 92 A P 0 0 77 0, 0.0 -30,-0.2 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 125.3 -12.0 45.8 42.6 79 93 A T E -a 48 0A 51 -32,-2.9 -30,-2.8 38,-0.1 2,-0.5 -0.553 360.0-142.5 -70.2 146.0 -10.8 43.1 40.2 80 94 A I E -ac 49 117A 0 36,-2.6 38,-3.6 -32,-0.2 2,-0.6 -0.971 14.7-170.7-115.6 122.5 -8.5 40.6 41.9 81 95 A Q E -ac 50 118A 63 -32,-2.1 -30,-2.6 -2,-0.5 2,-0.5 -0.939 9.9-172.0-113.9 110.9 -5.5 39.2 40.0 82 96 A I E -ac 51 119A 1 36,-2.6 38,-2.9 -2,-0.6 2,-0.6 -0.881 10.1-163.1-106.9 126.1 -3.8 36.3 41.8 83 97 A F E -ac 52 120A 45 -32,-2.5 -30,-2.5 -2,-0.5 2,-0.5 -0.940 9.7-153.7-107.0 116.3 -0.5 34.8 40.7 84 98 A L E -ac 53 121A 2 36,-2.7 38,-2.5 -2,-0.6 2,-0.5 -0.783 16.9-166.9 -88.0 124.1 0.2 31.4 42.2 85 99 A N E +a 54 0A 0 -32,-2.9 -30,-2.5 -2,-0.5 -29,-2.4 -0.940 22.1 133.2-117.9 136.4 3.9 30.7 42.4 86 100 A D - 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