==== 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 3JQD . COMPND 2 MOLECULE: PTERIDINE REDUCTASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA BRUCEI; . AUTHOR L.B.TULLOCH,W.N.HUNTER . 993 12 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 34651.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 710 71.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 127 12.8 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 . 50 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 93 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 376 37.9 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 0 0 10 6 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 5 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 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 0 172 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 135.9 36.8 -9.1 47.8 2 3 A A - 0 0 37 1,-0.1 25,-0.1 25,-0.0 24,-0.1 -0.532 360.0-114.9 -78.0 146.1 35.3 -6.0 46.2 3 4 A P - 0 0 33 0, 0.0 25,-2.5 0, 0.0 2,-0.3 -0.323 27.5-133.2 -75.6 167.6 34.0 -6.4 42.6 4 5 A A E -a 28 0A 0 23,-0.2 83,-2.5 -2,-0.0 84,-1.6 -0.929 16.0-165.5-127.6 147.5 35.6 -4.4 39.7 5 6 A A E -ab 29 88A 0 23,-2.5 25,-2.5 -2,-0.3 2,-0.5 -0.967 12.9-147.1-132.5 145.4 34.2 -2.4 36.8 6 7 A V E -ab 30 89A 0 82,-2.4 84,-2.8 -2,-0.3 2,-0.5 -0.959 16.2-173.6-105.9 128.9 35.5 -1.0 33.5 7 8 A V E > -ab 31 90A 0 23,-2.2 25,-2.0 -2,-0.5 3,-0.5 -0.989 15.5-143.5-123.6 119.1 34.0 2.3 32.4 8 9 A T T 3 S+ 0 0 2 82,-2.4 84,-0.1 -2,-0.5 25,-0.1 -0.555 81.9 12.7 -82.3 146.5 35.0 3.6 29.0 9 10 A G T 3 S+ 0 0 23 -2,-0.2 6,-0.4 83,-0.2 3,-0.3 0.924 83.1 148.0 55.1 50.5 35.4 7.3 28.4 10 11 A A < + 0 0 0 22,-2.6 23,-0.2 -3,-0.5 9,-0.1 0.349 35.2 93.7 -99.8 2.1 35.4 7.9 32.2 11 12 A A S S+ 0 0 8 21,-0.5 2,-0.3 4,-0.1 -1,-0.2 0.805 96.0 4.1 -68.1 -28.1 37.7 10.9 32.6 12 13 A K S >> S+ 0 0 113 -3,-0.3 4,-1.5 31,-0.0 3,-0.8 -0.902 105.8 4.1-148.6 171.1 34.9 13.5 32.4 13 14 A R H 3> S- 0 0 103 -2,-0.3 4,-1.8 1,-0.2 5,-0.1 -0.165 120.5 -4.3 52.4-128.1 31.1 14.2 32.2 14 15 A I H 3> S+ 0 0 28 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.880 134.8 53.5 -70.2 -39.3 28.7 11.2 32.4 15 16 A G H <> S+ 0 0 0 -3,-0.8 4,-2.7 -6,-0.4 -5,-0.2 0.943 108.6 50.5 -58.3 -48.7 31.5 8.5 32.4 16 17 A R H X S+ 0 0 87 -4,-1.5 4,-2.8 -7,-0.3 -2,-0.2 0.926 109.6 51.0 -53.9 -46.7 33.1 10.2 35.4 17 18 A A H X S+ 0 0 5 -4,-1.8 4,-2.5 1,-0.2 -1,-0.2 0.897 110.7 48.3 -60.1 -42.9 29.8 10.2 37.2 18 19 A I H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 5,-0.2 0.938 112.3 48.8 -61.0 -48.2 29.3 6.5 36.5 19 20 A A H X S+ 0 0 1 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.915 113.1 47.7 -59.0 -44.3 32.8 5.7 37.7 20 21 A V H X S+ 0 0 27 -4,-2.8 4,-2.9 2,-0.2 -1,-0.2 0.942 112.9 46.7 -63.2 -47.7 32.4 7.8 40.9 21 22 A K H X S+ 0 0 44 -4,-2.5 4,-1.3 1,-0.2 -1,-0.2 0.863 112.1 50.8 -67.9 -36.0 29.0 6.3 41.8 22 23 A L H X>S+ 0 0 0 -4,-2.5 5,-2.2 -5,-0.2 4,-0.9 0.939 111.6 48.8 -61.9 -46.4 30.3 2.7 41.1 23 24 A H H ><5S+ 0 0 3 -4,-2.4 3,-1.2 1,-0.2 -2,-0.2 0.936 109.2 52.0 -58.3 -46.9 33.3 3.5 43.4 24 25 A Q H 3<5S+ 0 0 137 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.757 106.1 55.1 -62.6 -26.4 31.0 4.9 46.1 25 26 A T H 3<5S- 0 0 83 -4,-1.3 -1,-0.3 -3,-0.4 -2,-0.2 0.654 132.0 -89.3 -80.1 -18.1 28.9 1.7 46.0 26 27 A G T <<5S+ 0 0 27 -3,-1.2 -3,-0.2 -4,-0.9 2,-0.2 0.427 80.7 134.2 125.1 3.1 32.0 -0.5 46.6 27 28 A Y < - 0 0 19 -5,-2.2 2,-0.4 -6,-0.1 -1,-0.3 -0.480 51.2-133.0 -80.1 149.5 33.6 -1.2 43.2 28 29 A R E -a 4 0A 41 -25,-2.5 -23,-2.5 -2,-0.2 2,-0.4 -0.811 37.5-145.7 -89.3 144.8 37.2 -1.0 42.2 29 30 A V E -ac 5 55A 0 25,-2.8 27,-1.8 -2,-0.4 2,-0.6 -0.910 24.7-151.9-126.6 141.7 37.3 0.9 38.8 30 31 A V E -ac 6 56A 0 -25,-2.5 -23,-2.2 -2,-0.4 2,-1.0 -0.971 21.8-154.0-101.4 117.8 39.3 1.0 35.5 31 32 A I E -ac 7 57A 1 25,-3.2 27,-1.9 -2,-0.6 2,-0.3 -0.807 13.0-163.7 -93.9 94.7 39.0 4.5 34.2 32 33 A H E + c 0 58A 3 -25,-2.0 -22,-2.6 -2,-1.0 -21,-0.5 -0.609 16.0 165.3 -78.6 143.1 39.4 4.2 30.5 33 34 A Y E - c 0 59A 33 25,-1.8 27,-2.1 -2,-0.3 4,-0.1 -0.943 28.8-161.4-147.4 167.0 40.2 7.4 28.5 34 35 A H S S- 0 0 75 -2,-0.3 -1,-0.1 25,-0.2 3,-0.1 0.685 87.8 -6.6-112.3 -71.0 41.5 8.4 25.0 35 36 A N S S+ 0 0 135 1,-0.1 2,-1.7 25,-0.1 3,-0.3 0.635 111.8 85.5-102.1 -20.3 42.8 12.0 25.1 36 37 A S > + 0 0 36 1,-0.2 4,-2.0 2,-0.1 5,-0.2 -0.402 45.7 147.2 -88.1 63.0 41.9 13.2 28.6 37 38 A A H > + 0 0 38 -2,-1.7 4,-2.4 2,-0.2 5,-0.2 0.893 69.5 50.0 -65.2 -44.4 45.0 11.9 30.4 38 39 A E H > S+ 0 0 177 -3,-0.3 4,-2.2 1,-0.2 -1,-0.2 0.930 113.0 46.8 -63.4 -45.7 45.2 14.6 33.1 39 40 A A H > S+ 0 0 33 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.884 113.1 49.1 -60.6 -43.2 41.5 14.3 34.0 40 41 A A H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.922 112.7 46.6 -64.7 -45.6 41.7 10.5 34.2 41 42 A V H X S+ 0 0 68 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.880 112.0 51.7 -65.2 -38.5 44.8 10.5 36.4 42 43 A S H X S+ 0 0 66 -4,-2.2 4,-1.9 -5,-0.2 -1,-0.2 0.897 110.5 48.5 -64.6 -41.9 43.2 13.2 38.6 43 44 A L H X S+ 0 0 2 -4,-2.1 4,-2.3 2,-0.2 5,-0.2 0.929 110.1 50.7 -64.2 -46.1 40.0 11.1 39.0 44 45 A A H X S+ 0 0 6 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.883 109.4 52.8 -60.3 -38.5 42.0 7.9 39.9 45 46 A D H X S+ 0 0 86 -4,-2.0 4,-1.8 2,-0.2 -1,-0.2 0.910 108.7 49.1 -59.9 -46.2 43.9 10.0 42.5 46 47 A E H X S+ 0 0 98 -4,-1.9 4,-1.0 2,-0.2 -2,-0.2 0.895 114.5 44.6 -62.4 -42.2 40.7 11.2 44.1 47 48 A L H X S+ 0 0 13 -4,-2.3 4,-2.3 1,-0.2 3,-0.3 0.894 112.3 50.8 -71.3 -41.8 39.3 7.6 44.3 48 49 A N H < S+ 0 0 46 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.814 105.3 57.7 -65.7 -31.2 42.5 6.0 45.6 49 50 A K H < S+ 0 0 164 -4,-1.8 -1,-0.2 -5,-0.2 3,-0.2 0.832 108.9 46.2 -66.4 -32.6 42.7 8.7 48.3 50 51 A E H < S+ 0 0 147 -4,-1.0 2,-0.4 1,-0.3 -2,-0.2 0.920 136.4 6.3 -72.9 -47.5 39.2 7.5 49.5 51 52 A R S >< S- 0 0 78 -4,-2.3 3,-0.9 -5,-0.1 -1,-0.3 -0.963 88.1-117.3-139.2 122.0 40.2 3.8 49.3 52 53 A S T 3 S+ 0 0 95 -2,-0.4 -3,-0.1 1,-0.2 -4,-0.1 -0.250 90.8 3.6 -61.4 139.4 43.8 2.7 48.5 53 54 A N T 3 S+ 0 0 137 2,-0.1 -1,-0.2 1,-0.1 3,-0.1 0.813 92.9 116.5 58.6 38.7 44.4 0.7 45.3 54 55 A T < + 0 0 11 -3,-0.9 -25,-2.8 -10,-0.2 2,-0.3 0.407 65.5 49.7-115.1 0.4 40.8 0.9 44.0 55 56 A A E +c 29 0A 3 -27,-0.2 2,-0.3 -4,-0.1 -25,-0.2 -0.999 52.6 169.6-143.5 137.2 41.3 2.9 40.8 56 57 A V E -c 30 0A 49 -27,-1.8 -25,-3.2 -2,-0.3 2,-0.3 -0.957 26.1-127.4-135.2 157.8 43.6 2.6 37.8 57 58 A V E -c 31 0A 53 -2,-0.3 2,-0.3 -27,-0.2 -25,-0.2 -0.743 16.9-168.1-102.1 155.1 43.6 4.4 34.4 58 59 A C E -c 32 0A 12 -27,-1.9 -25,-1.8 -2,-0.3 2,-0.4 -0.931 9.9-149.5-145.0 117.0 43.7 2.7 31.0 59 60 A Q E +c 33 0A 99 -2,-0.3 2,-0.3 -27,-0.2 -25,-0.2 -0.712 28.9 148.9 -90.3 137.1 44.4 4.5 27.7 60 61 A A - 0 0 6 -27,-2.1 2,-0.5 -2,-0.4 -25,-0.1 -0.861 42.5-133.1-166.7 134.9 43.0 3.3 24.4 61 62 A D - 0 0 74 -2,-0.3 10,-0.1 1,-0.1 -27,-0.1 -0.763 18.0-167.4 -79.7 124.5 41.7 4.6 21.0 62 63 A L + 0 0 8 -2,-0.5 59,-0.3 9,-0.1 -1,-0.1 0.189 42.0 128.8-103.1 16.7 38.4 2.9 20.3 63 64 A T S S- 0 0 27 53,-0.1 50,-0.2 1,-0.1 49,-0.1 -0.433 72.5 -93.6 -63.5 142.3 38.3 4.0 16.6 64 65 A N + 0 0 32 48,-2.5 2,-0.3 45,-0.2 -1,-0.1 -0.364 68.2 128.9 -60.6 136.4 37.6 1.1 14.3 65 66 A S S > S- 0 0 49 -3,-0.1 3,-0.9 -2,-0.1 0, 0.0 -0.948 72.5 -86.7-170.9 174.9 40.7 -0.6 12.8 66 67 A N T 3 S+ 0 0 123 -2,-0.3 4,-0.2 1,-0.2 545,-0.2 0.646 126.9 49.5 -70.8 -13.1 42.3 -4.0 12.4 67 68 A V T 3> S+ 0 0 94 1,-0.1 4,-2.2 2,-0.1 3,-0.4 0.496 81.8 95.5-101.5 -4.7 43.9 -3.7 15.9 68 69 A L H <> S+ 0 0 0 -3,-0.9 4,-2.7 1,-0.2 5,-0.3 0.896 80.9 55.8 -52.9 -44.9 40.7 -2.6 17.7 69 70 A P H > S+ 0 0 23 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.924 109.4 47.9 -54.1 -41.0 40.0 -6.2 18.8 70 71 A A H > S+ 0 0 57 -3,-0.4 4,-1.8 -4,-0.2 -2,-0.2 0.894 110.9 50.1 -64.6 -42.4 43.5 -6.2 20.4 71 72 A S H X S+ 0 0 37 -4,-2.2 4,-1.5 2,-0.2 -1,-0.2 0.898 112.1 47.7 -62.5 -42.0 42.9 -2.8 22.1 72 73 A C H X S+ 0 0 0 -4,-2.7 4,-1.8 2,-0.2 5,-0.2 0.918 109.9 51.7 -67.1 -43.2 39.5 -4.0 23.6 73 74 A E H X S+ 0 0 107 -4,-2.3 4,-2.4 -5,-0.3 -1,-0.2 0.880 109.6 52.5 -57.1 -37.4 41.1 -7.3 24.8 74 75 A E H X S+ 0 0 78 -4,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.817 102.9 55.7 -73.8 -31.5 43.7 -5.2 26.5 75 76 A I H X S+ 0 0 1 -4,-1.5 4,-1.2 2,-0.2 -1,-0.2 0.932 112.9 42.5 -64.7 -44.2 41.2 -2.9 28.3 76 77 A I H X S+ 0 0 1 -4,-1.8 4,-1.6 1,-0.2 3,-0.3 0.899 111.9 55.8 -67.1 -40.6 39.6 -6.0 29.9 77 78 A N H X S+ 0 0 38 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.892 102.8 56.7 -54.6 -42.2 43.1 -7.5 30.5 78 79 A S H X S+ 0 0 9 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.860 103.1 52.8 -61.7 -37.9 44.0 -4.3 32.5 79 80 A C H X S+ 0 0 0 -4,-1.2 4,-2.6 -3,-0.3 6,-0.6 0.911 111.9 45.9 -64.2 -42.7 41.0 -4.8 34.9 80 81 A F H X S+ 0 0 35 -4,-1.6 4,-1.7 4,-0.2 -2,-0.2 0.867 111.0 53.5 -66.5 -37.0 42.2 -8.4 35.6 81 82 A R H < S+ 0 0 161 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.896 117.5 36.4 -63.9 -41.3 45.8 -7.1 36.0 82 83 A A H < S+ 0 0 44 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.922 137.9 11.6 -76.2 -46.6 44.8 -4.5 38.6 83 84 A F H < S- 0 0 9 -4,-2.6 -3,-0.2 2,-0.3 -2,-0.2 0.443 89.2-121.1-122.7 -4.6 42.0 -6.3 40.5 84 85 A G S < S+ 0 0 53 -4,-1.7 2,-0.3 -5,-0.4 -4,-0.2 0.542 87.2 46.6 76.3 8.4 42.0 -10.0 39.5 85 86 A R - 0 0 60 -6,-0.6 2,-0.3 -80,-0.0 -2,-0.3 -0.970 61.5-147.6-169.5 164.9 38.4 -9.9 38.3 86 87 A C + 0 0 2 -2,-0.3 -81,-0.2 1,-0.1 3,-0.1 -0.838 22.8 161.3-151.4 106.5 36.0 -7.9 36.1 87 88 A D + 0 0 9 -83,-2.5 51,-2.0 -2,-0.3 2,-0.4 0.737 64.2 35.6 -99.7 -30.1 32.3 -7.9 37.1 88 89 A V E -bd 5 138A 0 -84,-1.6 -82,-2.4 49,-0.2 2,-0.4 -0.993 54.4-169.0-135.7 135.8 30.9 -4.9 35.2 89 90 A L E -bd 6 139A 0 49,-1.5 51,-2.5 -2,-0.4 2,-0.5 -0.998 6.7-166.8-122.2 125.2 31.5 -3.3 31.8 90 91 A V E -bd 7 140A 0 -84,-2.8 -82,-2.4 -2,-0.4 2,-1.2 -0.954 8.9-155.2-114.8 114.2 30.0 0.1 31.0 91 92 A N E + d 0 141A 6 49,-2.3 51,-2.7 -2,-0.5 -84,-0.1 -0.726 43.8 133.7 -90.0 93.6 30.2 1.1 27.4 92 93 A N + 0 0 24 -2,-1.2 -1,-0.2 49,-0.2 -83,-0.2 0.709 27.9 107.9-114.3 -35.3 30.1 4.9 27.6 93 94 A A + 0 0 18 -3,-0.3 2,-0.3 -78,-0.0 49,-0.1 -0.185 46.0 169.9 -53.4 142.1 32.8 6.3 25.3 94 95 A S - 0 0 57 -85,-0.0 2,-0.4 2,-0.0 20,-0.1 -0.945 35.5-142.2-163.0 128.2 31.4 7.9 22.2 95 96 A A - 0 0 18 18,-0.4 2,-0.3 -2,-0.3 23,-0.1 -0.809 27.9-174.9 -85.6 139.5 32.3 10.1 19.2 96 97 A F + 0 0 92 -2,-0.4 -2,-0.0 2,-0.0 58,-0.0 -0.897 23.7 115.4-145.2 106.6 29.6 12.6 18.4 97 98 A Y - 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