==== 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 OXIDOREDUCTASE 06-SEP-09 3JQ8 . COMPND 2 MOLECULE: PTERIDINE REDUCTASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA BRUCEI; . AUTHOR L.B.TULLOCH,W.N.HUNTER . 987 15 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 34329.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 714 72.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 125 12.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 57 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 97 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 370 37.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 20 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 0 0 0 0 4 0 1 0 11 4 4 0 4 0 0 0 0 4 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 4 12 7 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 PARALLEL BRIDGES PER LADDER . 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 4 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 E 0 0 194 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 165.6 -3.4 12.0 17.2 2 3 A A - 0 0 36 1,-0.1 25,-0.1 25,-0.0 24,-0.1 -0.461 360.0-113.0 -69.5 138.3 -3.6 8.8 19.4 3 4 A P - 0 0 39 0, 0.0 25,-2.7 0, 0.0 2,-0.4 -0.324 28.5-133.1 -70.4 156.8 -2.6 9.1 23.1 4 5 A A E -a 28 0A 0 23,-0.2 83,-2.6 25,-0.0 84,-1.8 -0.894 18.9-169.5-119.3 144.5 0.6 7.4 24.4 5 6 A A E -ab 29 88A 0 23,-2.8 25,-2.8 -2,-0.4 2,-0.5 -0.982 15.1-146.1-135.1 141.3 1.1 5.3 27.5 6 7 A V E -ab 30 89A 0 82,-2.8 84,-3.5 -2,-0.4 2,-0.5 -0.931 15.7-174.0-104.2 127.0 4.1 3.8 29.4 7 8 A V E > -ab 31 90A 0 23,-2.2 25,-2.4 -2,-0.5 3,-0.6 -0.971 14.3-146.8-121.9 115.1 3.6 0.5 31.1 8 9 A T T 3 S+ 0 0 3 82,-2.3 84,-0.2 -2,-0.5 25,-0.1 -0.583 82.9 11.3 -81.6 142.4 6.4 -0.8 33.3 9 10 A G T 3 S+ 0 0 23 -2,-0.2 6,-0.3 83,-0.2 3,-0.3 0.942 83.5 149.2 54.1 52.2 7.0 -4.6 33.4 10 11 A A < + 0 0 0 22,-3.0 23,-0.2 -3,-0.6 9,-0.1 0.368 35.3 95.9 -97.0 2.6 4.5 -5.0 30.5 11 12 A A S S- 0 0 4 21,-0.6 2,-0.3 1,-0.1 -1,-0.2 0.831 94.6 -0.3 -67.4 -34.1 6.0 -8.1 28.9 12 13 A K S >> S+ 0 0 117 -3,-0.3 4,-1.0 31,-0.0 3,-0.7 -0.933 105.1 5.2-148.1 171.9 3.7 -10.6 30.6 13 14 A R H 3> S- 0 0 110 -2,-0.3 4,-2.4 1,-0.2 3,-0.3 -0.153 120.5 -3.7 58.7-140.1 0.8 -11.1 33.1 14 15 A I H 3> S+ 0 0 24 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.883 136.3 52.8 -51.6 -47.3 -1.0 -8.0 34.5 15 16 A G H <> S+ 0 0 1 -3,-0.7 4,-2.2 -6,-0.3 -1,-0.2 0.890 110.2 48.3 -56.3 -44.0 1.4 -5.6 32.8 16 17 A R H X S+ 0 0 70 -4,-1.0 4,-3.2 -3,-0.3 5,-0.2 0.921 109.7 52.2 -61.6 -46.2 0.7 -7.2 29.5 17 18 A A H X S+ 0 0 20 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.871 110.2 48.5 -58.5 -41.9 -3.1 -7.1 30.0 18 19 A I H X S+ 0 0 0 -4,-2.3 4,-3.0 2,-0.2 5,-0.2 0.927 114.2 45.6 -63.4 -48.0 -2.9 -3.4 30.8 19 20 A A H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.908 115.0 47.6 -61.5 -44.4 -0.8 -2.7 27.7 20 21 A V H X S+ 0 0 22 -4,-3.2 4,-2.2 2,-0.2 -2,-0.2 0.914 116.0 44.1 -63.0 -44.0 -3.0 -4.9 25.5 21 22 A K H X S+ 0 0 32 -4,-2.5 4,-1.5 2,-0.2 -2,-0.2 0.887 113.4 49.4 -73.2 -40.3 -6.2 -3.2 26.9 22 23 A L H X>S+ 0 0 0 -4,-3.0 5,-2.2 2,-0.2 4,-0.7 0.924 113.6 47.3 -60.0 -46.4 -4.8 0.3 26.7 23 24 A H H ><5S+ 0 0 3 -4,-2.4 3,-0.8 1,-0.2 -2,-0.2 0.879 109.2 54.2 -60.9 -40.8 -3.7 -0.4 23.1 24 25 A Q H 3<5S+ 0 0 134 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.802 104.7 55.1 -62.6 -29.9 -7.2 -1.8 22.4 25 26 A T H 3<5S- 0 0 87 -4,-1.5 -1,-0.2 -3,-0.2 -2,-0.2 0.640 134.5 -87.8 -78.5 -17.0 -8.7 1.4 23.7 26 27 A G T <<5S+ 0 0 25 -3,-0.8 2,-0.2 -4,-0.7 -3,-0.2 0.519 81.7 138.2 121.0 14.2 -6.6 3.4 21.1 27 28 A Y < - 0 0 23 -5,-2.2 2,-0.4 -6,-0.1 -1,-0.3 -0.603 48.9-135.5 -89.5 146.6 -3.3 4.0 22.9 28 29 A R E -a 4 0A 21 -25,-2.7 -23,-2.8 -2,-0.2 2,-0.4 -0.808 35.1-146.2 -90.9 143.0 0.2 3.8 21.6 29 30 A V E -ac 5 55A 0 25,-3.3 27,-2.2 -2,-0.4 2,-0.7 -0.942 25.4-153.1-130.4 133.7 2.4 1.9 24.1 30 31 A V E -ac 6 56A 0 -25,-2.8 -23,-2.2 -2,-0.4 2,-0.9 -0.897 25.6-151.5 -89.8 115.6 5.9 1.8 25.4 31 32 A I E -ac 7 57A 0 25,-3.5 27,-2.6 -2,-0.7 2,-0.3 -0.818 11.8-163.3 -91.8 105.3 6.4 -1.8 26.6 32 33 A H E + c 0 58A 3 -25,-2.4 -22,-3.0 -2,-0.9 -21,-0.6 -0.720 16.3 164.6 -87.0 141.4 8.9 -1.7 29.5 33 34 A Y E - c 0 59A 38 25,-1.7 27,-1.8 -2,-0.3 4,-0.0 -0.970 27.7-163.7-147.3 159.4 10.6 -5.0 30.5 34 35 A H S S- 0 0 76 -2,-0.3 -1,-0.1 25,-0.2 3,-0.1 0.775 88.1 -7.7-106.1 -66.4 13.6 -6.1 32.5 35 36 A N S S+ 0 0 130 1,-0.1 2,-2.2 25,-0.1 3,-0.3 0.677 110.8 87.6-105.4 -24.4 14.5 -9.7 31.7 36 37 A S > + 0 0 34 1,-0.2 4,-2.0 2,-0.1 5,-0.2 -0.375 45.4 147.8 -80.9 65.5 11.5 -10.8 29.5 37 38 A A H > S+ 0 0 38 -2,-2.2 4,-2.6 1,-0.2 5,-0.3 0.928 70.1 48.2 -65.1 -49.8 13.0 -9.7 26.1 38 39 A E H > S+ 0 0 180 -3,-0.3 4,-1.6 1,-0.2 -1,-0.2 0.834 114.1 48.6 -62.6 -34.2 11.4 -12.3 23.9 39 40 A A H > S+ 0 0 31 2,-0.2 4,-1.7 3,-0.2 -1,-0.2 0.870 113.2 45.4 -73.6 -40.1 8.0 -11.7 25.5 40 41 A A H X S+ 0 0 0 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.924 115.5 45.4 -69.1 -48.0 8.1 -7.9 25.2 41 42 A V H X S+ 0 0 83 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.899 112.3 53.5 -62.3 -42.1 9.4 -7.9 21.6 42 43 A S H X S+ 0 0 68 -4,-1.6 4,-1.9 -5,-0.3 -1,-0.2 0.862 110.7 46.3 -58.6 -40.7 6.7 -10.6 20.8 43 44 A L H X S+ 0 0 0 -4,-1.7 4,-2.6 2,-0.2 5,-0.3 0.893 109.4 54.8 -68.3 -42.5 4.0 -8.3 22.3 44 45 A A H X S+ 0 0 11 -4,-2.6 4,-2.4 2,-0.2 5,-0.2 0.940 109.6 47.0 -55.5 -51.7 5.4 -5.3 20.3 45 46 A D H X S+ 0 0 86 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.935 112.0 51.0 -51.9 -52.7 5.1 -7.3 17.0 46 47 A E H X S+ 0 0 85 -4,-1.9 4,-0.9 1,-0.2 -2,-0.2 0.874 114.0 42.0 -56.5 -45.8 1.5 -8.5 17.9 47 48 A L H X S+ 0 0 6 -4,-2.6 4,-2.3 2,-0.2 -1,-0.2 0.853 113.8 52.1 -73.0 -36.4 0.2 -5.0 18.7 48 49 A N H < S+ 0 0 47 -4,-2.4 -2,-0.2 -5,-0.3 -1,-0.2 0.785 103.7 58.3 -69.4 -29.9 2.0 -3.4 15.7 49 50 A K H < S+ 0 0 162 -4,-2.2 -1,-0.2 -5,-0.2 3,-0.2 0.840 109.1 46.2 -62.0 -36.3 0.4 -6.1 13.5 50 51 A E H < S+ 0 0 153 -4,-0.9 2,-0.3 1,-0.3 -2,-0.2 0.930 135.6 4.5 -73.1 -49.6 -2.9 -4.7 14.7 51 52 A R S >< S- 0 0 82 -4,-2.3 3,-0.7 4,-0.0 -1,-0.3 -0.951 85.9-117.9-141.2 120.0 -2.0 -1.0 14.2 52 53 A S T 3 S+ 0 0 96 -2,-0.3 -3,-0.1 1,-0.2 -4,-0.1 -0.209 90.8 6.9 -58.6 140.6 1.2 0.1 12.6 53 54 A N T 3 S+ 0 0 136 2,-0.1 -1,-0.2 1,-0.1 3,-0.1 0.854 93.4 111.2 55.4 46.3 3.6 2.2 14.8 54 55 A T < + 0 0 10 -3,-0.7 -25,-3.3 1,-0.2 2,-0.4 0.331 66.6 56.7-125.2 2.3 1.7 1.9 18.1 55 56 A A E +c 29 0A 5 -27,-0.2 2,-0.3 -4,-0.1 -25,-0.2 -0.994 50.5 160.9-143.5 133.3 4.1 -0.3 20.1 56 57 A V E -c 30 0A 44 -27,-2.2 -25,-3.5 -2,-0.4 2,-0.3 -0.935 27.4-128.8-137.8 162.3 7.8 -0.0 21.1 57 58 A V E -c 31 0A 55 -2,-0.3 2,-0.3 -27,-0.2 -25,-0.2 -0.842 14.2-168.4-111.8 153.4 9.9 -1.7 23.8 58 59 A C E -c 32 0A 22 -27,-2.6 -25,-1.7 -2,-0.3 2,-0.4 -0.940 11.0-149.6-141.4 120.4 12.2 -0.2 26.4 59 60 A Q E +c 33 0A 101 -2,-0.3 2,-0.3 -27,-0.2 -25,-0.2 -0.748 30.0 147.3 -92.5 131.5 14.6 -2.2 28.6 60 61 A A - 0 0 8 -27,-1.8 2,-0.4 -2,-0.4 -2,-0.1 -0.942 43.9-132.9-160.7 140.2 15.5 -1.0 32.1 61 62 A D - 0 0 72 -2,-0.3 10,-0.1 1,-0.1 -27,-0.0 -0.791 17.7-166.9 -81.3 132.1 16.5 -2.3 35.5 62 63 A L + 0 0 7 -2,-0.4 59,-0.3 2,-0.1 2,-0.1 0.194 42.8 129.9-109.9 12.7 14.4 -0.4 38.1 63 64 A T S S- 0 0 26 53,-0.2 50,-0.2 1,-0.1 2,-0.1 -0.441 73.3 -94.7 -59.7 136.9 16.5 -1.6 41.0 64 65 A N + 0 0 30 48,-2.5 2,-0.3 45,-0.2 -1,-0.1 -0.380 69.5 126.5 -63.8 130.2 17.4 1.5 43.1 65 66 A S S > S- 0 0 45 -2,-0.1 3,-1.1 -3,-0.1 0, 0.0 -0.961 73.2 -85.0-165.7 177.3 20.8 2.9 42.3 66 67 A N T 3 S+ 0 0 118 -2,-0.3 4,-0.3 1,-0.2 294,-0.1 0.689 126.9 50.0 -66.6 -20.9 22.7 6.1 41.3 67 68 A V T 3> S+ 0 0 81 1,-0.1 4,-1.9 2,-0.1 -1,-0.2 0.415 86.1 89.9 -95.6 -1.9 21.8 5.5 37.6 68 69 A L H <> S+ 0 0 0 -3,-1.1 4,-2.7 2,-0.2 5,-0.3 0.896 80.2 56.3 -67.2 -42.6 18.1 4.9 38.3 69 70 A P H > S+ 0 0 20 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.934 112.2 44.1 -52.2 -46.1 17.0 8.6 37.9 70 71 A A H > S+ 0 0 55 -4,-0.3 4,-1.8 1,-0.2 -2,-0.2 0.860 111.8 54.3 -65.0 -37.4 18.6 8.6 34.4 71 72 A S H X S+ 0 0 36 -4,-1.9 4,-1.4 2,-0.2 -1,-0.2 0.913 110.8 44.3 -60.9 -45.2 17.0 5.1 33.7 72 73 A C H X S+ 0 0 0 -4,-2.7 4,-1.8 1,-0.2 -2,-0.2 0.861 110.3 55.7 -71.1 -36.4 13.5 6.4 34.5 73 74 A E H X S+ 0 0 102 -4,-2.0 4,-1.8 -5,-0.3 -1,-0.2 0.873 108.2 48.8 -58.1 -40.9 14.1 9.6 32.5 74 75 A E H X S+ 0 0 98 -4,-1.8 4,-1.9 2,-0.2 -2,-0.2 0.788 105.1 57.3 -76.6 -28.5 14.9 7.5 29.4 75 76 A I H X S+ 0 0 0 -4,-1.4 4,-0.8 2,-0.2 -1,-0.2 0.944 111.2 43.1 -62.0 -48.3 11.9 5.3 29.8 76 77 A I H X S+ 0 0 0 -4,-1.8 4,-1.3 1,-0.2 3,-0.5 0.868 112.7 55.0 -64.6 -36.9 9.7 8.4 29.6 77 78 A N H X S+ 0 0 17 -4,-1.8 4,-3.1 1,-0.2 5,-0.2 0.826 97.3 62.2 -65.1 -35.0 11.8 9.7 26.8 78 79 A S H X S+ 0 0 28 -4,-1.9 4,-1.1 1,-0.2 -1,-0.2 0.803 104.0 50.8 -61.2 -30.1 11.3 6.5 24.7 79 80 A C H X S+ 0 0 0 -4,-0.8 4,-2.3 -3,-0.5 6,-0.6 0.892 113.7 43.2 -72.1 -43.2 7.6 7.4 24.7 80 81 A F H X S+ 0 0 32 -4,-1.3 4,-2.0 4,-0.2 -2,-0.2 0.890 112.7 51.7 -69.4 -41.4 8.3 11.0 23.5 81 82 A R H < S+ 0 0 196 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.2 0.808 120.9 34.0 -67.1 -29.4 10.9 10.0 20.9 82 83 A A H < S+ 0 0 51 -4,-1.1 -2,-0.2 -5,-0.2 -1,-0.2 0.811 137.4 17.0 -92.1 -36.1 8.5 7.4 19.3 83 84 A F H < S- 0 0 14 -4,-2.3 -3,-0.2 2,-0.2 -2,-0.2 0.485 88.3-127.8-121.2 -8.7 5.1 9.1 19.8 84 85 A G S < S+ 0 0 60 -4,-2.0 2,-0.3 -5,-0.3 -4,-0.2 0.449 84.9 54.7 74.5 1.0 5.8 12.8 20.5 85 86 A R - 0 0 70 -6,-0.6 2,-0.3 -80,-0.0 -2,-0.2 -0.972 59.9-154.9-156.2 160.1 3.6 12.7 23.6 86 87 A C + 0 0 1 -2,-0.3 -81,-0.2 43,-0.1 3,-0.1 -0.837 22.3 159.8-145.4 108.5 3.1 10.8 26.9 87 88 A D + 0 0 9 -83,-2.6 51,-1.7 -2,-0.3 2,-0.4 0.748 63.1 34.0-100.9 -29.6 -0.4 10.9 28.4 88 89 A V E -bd 5 138A 0 -84,-1.8 -82,-2.8 49,-0.2 2,-0.4 -0.988 53.1-168.5-135.6 138.1 -0.4 7.9 30.7 89 90 A L E -bd 6 139A 0 49,-1.3 51,-2.6 -2,-0.4 2,-0.6 -0.989 6.0-165.8-123.2 123.2 2.1 6.1 33.0 90 91 A V E -bd 7 140A 0 -84,-3.5 -82,-2.3 -2,-0.4 2,-1.2 -0.929 9.1-154.9-107.0 111.8 1.3 2.7 34.6 91 92 A N E + d 0 141A 6 49,-2.4 51,-2.7 -2,-0.6 -84,-0.1 -0.732 43.6 135.9 -85.4 93.5 3.7 1.8 37.4 92 93 A N + 0 0 23 -2,-1.2 -1,-0.2 -84,-0.2 -83,-0.2 0.736 27.3 105.9-111.7 -35.8 3.3 -2.0 37.3 93 94 A A + 0 0 21 -3,-0.3 2,-0.3 -78,-0.1 -84,-0.1 -0.151 45.7 166.4 -56.0 146.1 6.9 -3.5 37.5 94 95 A S - 0 0 52 2,-0.0 2,-0.4 24,-0.0 20,-0.1 -0.930 36.1-140.2-168.8 129.2 7.6 -5.0 40.9 95 96 A A - 0 0 19 18,-0.4 2,-0.3 -2,-0.3 23,-0.1 -0.800 27.5-178.8 -89.1 141.1 10.0 -7.3 42.7 96 97 A F + 0 0 110 -2,-0.4 -2,-0.0 2,-0.0 58,-0.0 -0.900 22.4 117.2-149.5 111.6 8.3 -9.7 45.2 97 98 A Y - 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