==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 10-JAN-08 3BWY . COMPND 2 MOLECULE: COMT PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR K.RUTHERFORD,I.LE TRONG,R.E.STENKAMP,W.W.PARSON . 215 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9338.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 159 74.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 24 11.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 15 7.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 1 0.5 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 . 13 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 17 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 74 34.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.8 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 1 0 1 1 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 1 3 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 0 0 1 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 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 2 A G 0 0 133 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 180.0 -22.6 -12.1 -33.7 2 3 A D - 0 0 87 3,-0.0 2,-0.3 4,-0.0 3,-0.0 -0.948 360.0-121.2-156.1 168.8 -21.2 -11.7 -30.2 3 4 A T > - 0 0 63 -2,-0.3 4,-2.4 1,-0.1 5,-0.2 -0.743 31.7-105.1-112.3 164.9 -18.0 -11.8 -28.2 4 5 A K H > S+ 0 0 55 -2,-0.3 4,-2.2 1,-0.2 5,-0.2 0.884 121.4 52.4 -53.0 -47.8 -16.6 -13.8 -25.3 5 6 A E H > S+ 0 0 49 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.890 110.2 48.3 -61.5 -39.5 -17.1 -10.8 -22.9 6 7 A Q H > S+ 0 0 82 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.867 109.4 52.4 -65.4 -38.7 -20.7 -10.6 -24.1 7 8 A R H X S+ 0 0 74 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.869 109.7 49.3 -65.8 -35.9 -21.3 -14.3 -23.6 8 9 A I H X S+ 0 0 0 -4,-2.2 4,-2.1 -5,-0.2 -2,-0.2 0.958 113.6 46.4 -65.4 -47.8 -19.9 -14.1 -20.0 9 10 A L H X S+ 0 0 18 -4,-2.3 4,-2.9 1,-0.2 5,-0.2 0.938 112.4 50.2 -58.1 -48.9 -22.2 -11.1 -19.3 10 11 A N H X S+ 0 0 67 -4,-2.8 4,-2.0 1,-0.2 -1,-0.2 0.897 106.8 54.3 -59.8 -39.8 -25.2 -12.9 -20.9 11 12 A H H X S+ 0 0 42 -4,-2.2 4,-2.1 2,-0.2 5,-0.4 0.934 112.2 45.3 -58.1 -45.9 -24.6 -16.0 -18.8 12 13 A V H X S+ 0 0 0 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.961 112.8 49.1 -61.3 -52.4 -24.6 -13.9 -15.6 13 14 A L H < S+ 0 0 43 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.802 120.0 38.3 -59.1 -34.0 -27.8 -11.9 -16.6 14 15 A Q H < S+ 0 0 146 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.734 130.7 22.0 -91.7 -23.5 -29.6 -15.1 -17.5 15 16 A H H < S+ 0 0 128 -4,-2.1 -3,-0.2 -5,-0.2 -2,-0.2 0.599 100.8 82.6-123.8 -20.8 -28.4 -17.5 -14.7 16 17 A A S < S- 0 0 10 -4,-2.5 8,-0.1 -5,-0.4 5,-0.1 -0.458 83.5-102.1 -83.5 163.3 -27.2 -15.5 -11.7 17 18 A E > - 0 0 115 3,-0.2 3,-2.2 -2,-0.1 7,-0.2 -0.758 38.6-115.1 -88.4 121.3 -29.4 -14.1 -9.0 18 19 A P T 3 S+ 0 0 97 0, 0.0 87,-0.2 0, 0.0 86,-0.1 -0.222 99.0 13.9 -53.4 133.6 -30.1 -10.4 -9.3 19 20 A G T 3 S+ 0 0 50 85,-3.2 2,-0.7 1,-0.2 86,-0.2 0.456 97.2 112.8 81.6 2.4 -28.6 -8.5 -6.5 20 21 A N <> - 0 0 53 -3,-2.2 4,-1.9 84,-0.3 -3,-0.2 -0.895 44.0-173.1-114.8 96.3 -26.5 -11.4 -5.2 21 22 A A H > S+ 0 0 9 -2,-0.7 4,-2.2 84,-0.4 5,-0.2 0.895 86.0 52.9 -59.5 -41.0 -22.8 -10.5 -5.7 22 23 A Q H > S+ 0 0 89 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.907 107.9 50.8 -64.4 -38.8 -21.7 -14.0 -4.7 23 24 A S H > S+ 0 0 27 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.899 108.1 53.4 -66.1 -35.7 -24.0 -15.6 -7.2 24 25 A V H X S+ 0 0 0 -4,-1.9 4,-2.3 -7,-0.2 -2,-0.2 0.949 110.2 47.4 -62.2 -45.2 -22.6 -13.3 -10.0 25 26 A L H X S+ 0 0 1 -4,-2.2 4,-2.5 1,-0.2 -2,-0.2 0.920 112.3 49.0 -64.7 -45.7 -19.0 -14.4 -9.1 26 27 A E H X S+ 0 0 120 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.881 109.2 52.0 -63.9 -35.3 -20.0 -18.0 -9.1 27 28 A A H X S+ 0 0 12 -4,-2.4 4,-2.4 2,-0.2 5,-0.2 0.922 111.7 46.8 -64.8 -43.9 -21.8 -17.8 -12.4 28 29 A I H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 5,-0.2 0.962 113.6 48.3 -60.7 -44.5 -18.7 -16.1 -14.1 29 30 A D H X S+ 0 0 10 -4,-2.5 4,-2.3 1,-0.2 5,-0.2 0.906 112.1 48.7 -67.4 -42.4 -16.4 -18.7 -12.6 30 31 A T H X S+ 0 0 48 -4,-2.6 4,-2.5 2,-0.2 5,-0.3 0.937 111.6 49.3 -60.9 -45.6 -18.6 -21.6 -13.7 31 32 A Y H X>S+ 0 0 20 -4,-2.4 4,-3.0 1,-0.2 5,-1.7 0.924 113.5 46.7 -59.2 -43.0 -18.8 -20.2 -17.3 32 33 A C H <5S+ 0 0 2 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.851 114.8 45.7 -75.6 -31.2 -15.1 -19.8 -17.5 33 34 A E H <5S+ 0 0 112 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.859 125.6 30.2 -72.5 -39.3 -14.2 -23.2 -16.1 34 35 A Q H <5S+ 0 0 140 -4,-2.5 -2,-0.2 -5,-0.2 -3,-0.2 0.775 134.7 12.8 -94.3 -28.0 -16.8 -25.1 -18.3 35 36 A K T <5S+ 0 0 137 -4,-3.0 2,-0.4 -5,-0.3 -3,-0.2 0.765 121.8 2.1-119.5 -59.3 -17.1 -23.0 -21.5 36 37 A E < - 0 0 43 -5,-1.7 -1,-0.2 -32,-0.1 -2,-0.1 -0.922 61.6-128.3-146.5 120.0 -14.5 -20.3 -22.2 37 38 A W + 0 0 76 -2,-0.4 2,-0.3 -4,-0.1 -4,-0.1 -0.285 32.7 177.1 -57.5 143.0 -11.4 -19.3 -20.2 38 39 A A - 0 0 0 2,-0.1 2,-1.1 160,-0.0 -2,-0.0 -0.980 40.5-104.7-151.3 160.0 -11.2 -15.5 -19.5 39 40 A M + 0 0 41 -2,-0.3 2,-0.2 2,-0.0 -2,-0.1 -0.127 64.4 137.4 -86.7 39.4 -8.7 -13.3 -17.6 40 41 A N - 0 0 0 -2,-1.1 158,-0.2 1,-0.1 -2,-0.1 -0.529 68.8-113.2 -70.5 152.7 -10.8 -12.7 -14.5 41 42 A V > - 0 0 1 175,-2.2 4,-0.5 -2,-0.2 5,-0.3 0.838 59.5-159.6 -59.2 -30.6 -8.8 -12.9 -11.2 42 43 A G H > - 0 0 0 3,-0.2 4,-1.2 1,-0.1 -1,-0.1 -0.086 24.9 -59.4 83.4-179.5 -10.9 -15.9 -10.5 43 44 A D H > S+ 0 0 70 3,-0.2 4,-1.6 2,-0.2 -1,-0.1 0.900 124.1 46.1 -74.2 -44.6 -11.7 -17.8 -7.4 44 45 A K H > S+ 0 0 109 2,-0.2 4,-0.8 1,-0.2 3,-0.3 0.966 123.8 33.8 -66.9 -52.4 -8.4 -19.0 -6.0 45 46 A K H X S+ 0 0 0 -4,-0.5 4,-2.4 151,-0.3 3,-0.3 0.830 112.8 63.8 -69.8 -33.8 -6.6 -15.7 -6.4 46 47 A G H X S+ 0 0 0 -4,-1.2 4,-2.7 -5,-0.3 -1,-0.2 0.853 95.4 58.5 -58.2 -31.1 -9.9 -13.9 -5.6 47 48 A K H X S+ 0 0 133 -4,-1.6 4,-2.0 -3,-0.3 -1,-0.2 0.880 106.7 48.7 -65.8 -34.5 -9.8 -15.5 -2.1 48 49 A I H X S+ 0 0 33 -4,-0.8 4,-2.4 -3,-0.3 -2,-0.2 0.930 109.8 50.4 -70.6 -43.1 -6.5 -13.8 -1.6 49 50 A V H X S+ 0 0 1 -4,-2.4 4,-2.3 1,-0.2 5,-0.2 0.940 110.4 51.1 -55.2 -47.7 -7.8 -10.4 -2.9 50 51 A D H X S+ 0 0 14 -4,-2.7 4,-2.7 1,-0.2 -1,-0.2 0.913 109.3 50.8 -55.8 -46.2 -10.8 -10.8 -0.4 51 52 A A H X S+ 0 0 36 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.902 108.8 50.6 -64.6 -37.3 -8.3 -11.5 2.4 52 53 A V H X S+ 0 0 4 -4,-2.4 4,-1.5 1,-0.2 5,-0.2 0.939 111.2 48.1 -68.0 -41.7 -6.3 -8.4 1.6 53 54 A I H X S+ 0 0 1 -4,-2.3 4,-2.8 1,-0.2 3,-0.3 0.925 111.8 49.9 -59.7 -47.3 -9.4 -6.2 1.6 54 55 A Q H < S+ 0 0 110 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.893 111.7 48.7 -62.5 -36.0 -10.5 -7.7 4.9 55 56 A E H < S+ 0 0 133 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.749 123.1 31.0 -73.7 -21.7 -7.1 -7.1 6.5 56 57 A H H < S- 0 0 65 -4,-1.5 -2,-0.2 -3,-0.3 -3,-0.2 0.656 80.9-152.9-111.3 -22.5 -6.9 -3.5 5.3 57 58 A Q < - 0 0 104 -4,-2.8 -3,-0.1 -5,-0.2 -4,-0.1 0.906 23.9-155.9 48.3 53.8 -10.5 -2.2 5.2 58 59 A P - 0 0 5 0, 0.0 22,-0.3 0, 0.0 3,-0.2 -0.341 20.8-164.6 -64.1 140.4 -9.7 0.4 2.5 59 60 A S S S+ 0 0 73 1,-0.3 25,-2.6 24,-0.1 2,-0.5 0.778 86.2 33.2 -88.4 -30.3 -12.0 3.4 2.3 60 61 A V E S+a 84 0A 26 23,-0.2 75,-2.4 2,-0.0 76,-1.3 -0.968 75.8 179.8-129.8 113.0 -10.7 4.4 -1.2 61 62 A L E -ab 85 136A 0 23,-2.6 25,-3.0 -2,-0.5 2,-0.5 -0.947 10.6-158.8-118.2 128.3 -9.8 1.5 -3.4 62 63 A L E -ab 86 137A 0 74,-2.5 76,-2.7 -2,-0.4 2,-0.4 -0.952 3.8-164.5-109.3 129.3 -8.5 2.0 -7.0 63 64 A E E -ab 87 138A 0 23,-2.8 25,-2.7 -2,-0.5 2,-0.6 -0.951 6.0-158.4-112.6 132.4 -8.6 -0.8 -9.6 64 65 A L E S+ab 88 139A 0 74,-2.8 76,-2.0 -2,-0.4 25,-0.1 -0.941 75.0 24.1-108.8 106.7 -6.6 -0.7 -12.8 65 66 A G - 0 0 1 23,-2.6 -1,-0.2 -2,-0.6 24,-0.2 0.717 57.4-180.0 104.3 100.6 -8.2 -3.0 -15.3 66 67 A A > + 0 0 0 22,-0.2 3,-2.3 1,-0.2 2,-0.4 0.809 11.2 168.3 -96.8 -41.8 -11.9 -3.8 -15.0 67 68 A Y T 3 S- 0 0 7 1,-0.3 31,-0.4 149,-0.2 -1,-0.2 -0.406 79.3 -12.1 61.5-113.3 -12.6 -6.2 -18.0 68 69 A C T 3 S- 0 0 0 -2,-0.4 -1,-0.3 29,-0.1 33,-0.1 0.346 101.1-101.6-100.5 -0.0 -16.1 -7.6 -17.3 69 70 A G S <> S+ 0 0 0 -3,-2.3 4,-2.6 32,-0.1 5,-0.2 0.484 80.0 130.6 98.3 8.4 -16.4 -6.4 -13.7 70 71 A Y H > S+ 0 0 0 -4,-0.3 4,-2.5 1,-0.2 5,-0.1 0.941 80.6 38.6 -57.5 -58.9 -15.6 -9.7 -11.8 71 72 A S H > S+ 0 0 0 -5,-0.3 4,-2.7 2,-0.2 5,-0.3 0.842 112.9 57.2 -66.0 -32.0 -13.0 -8.1 -9.5 72 73 A A H > S+ 0 0 0 -6,-0.3 4,-2.6 2,-0.2 -2,-0.2 0.950 112.0 41.9 -64.5 -43.2 -15.0 -4.9 -9.1 73 74 A V H X S+ 0 0 0 -4,-2.6 4,-1.9 2,-0.2 -2,-0.2 0.922 114.5 52.4 -64.3 -44.9 -17.9 -7.0 -7.8 74 75 A R H < S+ 0 0 6 -4,-2.5 4,-0.4 -5,-0.2 -2,-0.2 0.925 117.2 36.8 -60.6 -45.9 -15.7 -9.1 -5.7 75 76 A M H >< S+ 0 0 0 -4,-2.7 3,-1.6 1,-0.2 4,-0.3 0.922 112.6 56.4 -72.5 -44.6 -14.0 -6.2 -4.0 76 77 A A H >< S+ 0 0 2 -4,-2.6 3,-1.6 -5,-0.3 -2,-0.2 0.843 97.7 63.4 -57.8 -34.5 -17.0 -4.0 -3.7 77 78 A R T 3< S+ 0 0 60 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.673 104.4 47.8 -67.1 -17.5 -19.0 -6.6 -1.8 78 79 A L T < S+ 0 0 41 -3,-1.6 -1,-0.3 -4,-0.4 2,-0.2 0.369 89.5 105.0-101.0 -0.1 -16.5 -6.5 1.0 79 80 A L < - 0 0 18 -3,-1.6 3,-0.1 -4,-0.3 -20,-0.1 -0.555 68.7-119.1 -83.3 154.1 -16.3 -2.6 1.4 80 81 A S > - 0 0 56 -22,-0.3 3,-2.3 -2,-0.2 -1,-0.1 -0.368 45.0 -72.2 -85.6 164.4 -18.0 -0.8 4.2 81 82 A P T 3 S+ 0 0 126 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 -0.295 124.1 20.2 -55.7 136.1 -20.7 1.8 3.9 82 83 A G T 3 S+ 0 0 82 1,-0.4 2,-0.1 -3,-0.1 -2,-0.0 0.203 96.1 119.5 85.3 -17.2 -19.2 5.0 2.5 83 84 A A < - 0 0 10 -3,-2.3 2,-0.4 -7,-0.1 -1,-0.4 -0.419 48.9-153.5 -68.4 159.7 -16.1 3.2 1.1 84 85 A R E -a 60 0A 70 -25,-2.6 -23,-2.6 -2,-0.1 2,-0.5 -0.992 18.0-151.0-144.0 145.2 -15.6 3.5 -2.6 85 86 A L E -ac 61 111A 0 25,-2.9 27,-3.0 -2,-0.4 2,-0.5 -0.965 10.5-165.6-110.0 126.9 -14.0 1.6 -5.4 86 87 A I E -ac 62 112A 0 -25,-3.0 -23,-2.8 -2,-0.5 2,-0.4 -0.966 12.3-169.4-108.3 121.1 -12.8 3.7 -8.4 87 88 A T E -ac 63 113A 0 25,-2.5 27,-2.8 -2,-0.5 2,-0.5 -0.974 7.9-156.5-120.5 129.2 -12.1 1.3 -11.4 88 89 A I E +ac 64 114A 3 -25,-2.7 -23,-2.6 -2,-0.4 2,-0.4 -0.914 14.4 175.7-108.0 129.6 -10.3 2.5 -14.5 89 90 A E E - 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F 0 188A 12 -48,-2.8 -49,-3.3 -2,-0.5 -23,-0.3 -0.533 22.0-170.4 -68.5 136.6 4.2 1.8 0.8 212 213 A K - 0 0 89 -25,-3.2 -51,-0.2 1,-0.4 -24,-0.2 0.412 50.6 -85.2-108.7 -3.4 6.5 2.9 3.5 213 214 A G 0 0 17 -26,-0.6 -1,-0.4 -53,-0.2 -53,-0.1 -0.304 360.0 360.0 113.8 161.5 6.9 6.7 2.6 214 215 A P 0 0 143 0, 0.0 -53,-0.0 0, 0.0 -60,-0.0 -0.169 360.0 360.0 -78.1 360.0 9.3 8.3 0.1 215 ! 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 0.0 216 301 A X 0 0 24 0, 0.0 -175,-2.2 0, 0.0 -149,-0.2 0.000 360.0 360.0 360.0 360.0 -10.3 -7.8 -13.7