==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-MAR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 03-MAR-11 3QYJ . COMPND 2 MOLECULE: ALR0039 PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: NOSTOC SP.; . AUTHOR P.PETIT,O.KAGAN,A.F.YAKUNIN,SAVCHENKO A. . 581 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21997.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 416 71.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 67 11.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 24 4.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 2 0.3 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 . 31 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 78 13.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 197 33.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.7 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 8 0 6 3 1 0 0 2 4 2 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 0 4 1 5 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 2 0 2 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 0 2 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 1 A M 0 0 74 0, 0.0 4,-0.1 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 146.1 4.9 10.6 39.2 2 2 A F > - 0 0 20 40,-0.4 3,-2.4 1,-0.2 19,-0.1 0.860 360.0-166.1 52.8 43.8 4.5 7.3 37.5 3 3 A T T 3 S+ 0 0 109 1,-0.3 -1,-0.2 3,-0.0 3,-0.1 -0.335 73.1 13.0 -60.2 127.8 3.0 9.0 34.4 4 4 A N T 3 S+ 0 0 168 1,-0.3 2,-0.3 -3,-0.1 -1,-0.3 0.541 96.8 129.1 78.1 7.2 1.4 6.3 32.2 5 5 A F < - 0 0 29 -3,-2.4 2,-0.4 -4,-0.1 -1,-0.3 -0.722 57.6-128.2 -84.6 143.7 1.5 3.6 35.0 6 6 A E E -A 21 0A 110 15,-2.8 15,-2.0 -2,-0.3 2,-0.4 -0.802 17.8-149.3 -88.0 131.8 -1.6 1.7 35.8 7 7 A Q E +A 20 0A 115 -2,-0.4 2,-0.3 13,-0.2 13,-0.2 -0.858 28.5 156.4 -98.6 134.2 -2.6 1.6 39.6 8 8 A T E -A 19 0A 44 11,-2.4 11,-2.4 -2,-0.4 2,-0.5 -0.975 38.9-133.0-150.4 161.4 -4.4 -1.4 40.8 9 9 A I E -A 18 0A 58 -2,-0.3 2,-0.5 9,-0.2 9,-0.3 -0.992 23.8-154.2-117.5 117.2 -5.0 -3.4 44.0 10 10 A V E -A 17 0A 15 7,-3.0 7,-2.9 -2,-0.5 2,-0.6 -0.837 6.9-143.4 -95.4 124.2 -4.5 -7.2 43.6 11 11 A D E +A 16 0A 94 -2,-0.5 5,-0.2 5,-0.2 2,-0.2 -0.758 26.2 179.1 -88.4 115.8 -6.5 -9.4 45.9 12 12 A T - 0 0 18 3,-3.2 73,-0.1 -2,-0.6 74,-0.0 -0.423 48.3 -82.2-104.4-174.5 -4.2 -12.5 46.8 13 13 A T S S+ 0 0 118 1,-0.2 3,-0.1 -2,-0.2 72,-0.0 0.886 124.4 11.1 -59.3 -42.1 -5.1 -15.4 49.2 14 14 A E S S+ 0 0 122 1,-0.1 2,-0.3 52,-0.0 -1,-0.2 0.433 127.1 32.2-118.4 -4.5 -4.2 -13.5 52.4 15 15 A A - 0 0 7 70,-0.1 -3,-3.2 52,-0.1 2,-0.5 -0.991 62.3-125.8-156.7 153.4 -3.8 -9.8 51.4 16 16 A R E -A 11 0A 137 -2,-0.3 50,-2.7 -5,-0.2 2,-0.6 -0.939 33.8-158.7-100.1 123.4 -4.7 -7.0 49.1 17 17 A I E -A 10 0A 0 -7,-2.9 -7,-3.0 -2,-0.5 2,-0.2 -0.924 5.4-146.9-114.9 117.4 -1.6 -5.6 47.4 18 18 A N E +A 9 0A 6 -2,-0.6 40,-2.4 -9,-0.3 2,-0.3 -0.507 31.1 162.1 -74.3 140.6 -1.5 -2.1 46.0 19 19 A L E -AB 8 57A 0 -11,-2.4 -11,-2.4 38,-0.3 2,-0.3 -0.983 35.8-141.4-155.5 161.6 0.7 -1.6 42.9 20 20 A V E -AB 7 56A 10 36,-1.9 36,-2.7 -2,-0.3 2,-0.4 -0.952 26.0-172.3-121.3 147.5 1.7 0.4 39.9 21 21 A K E +AB 6 55A 43 -15,-2.0 -15,-2.8 -2,-0.3 2,-0.3 -0.999 13.3 152.0-145.2 139.4 2.6 -1.3 36.6 22 22 A A E + B 0 54A 16 32,-1.7 32,-2.9 -2,-0.4 -17,-0.1 -0.979 33.0 45.5-158.5 159.0 4.0 -0.2 33.3 23 23 A G - 0 0 18 -2,-0.3 2,-0.3 30,-0.2 30,-0.2 -0.260 57.9-107.2 102.5 174.6 6.1 -1.5 30.4 24 24 A H + 0 0 163 25,-0.7 2,-0.2 28,-0.4 30,-0.0 -0.930 69.8 63.1-140.7 157.5 6.5 -4.5 28.1 25 25 A G S S- 0 0 47 -2,-0.3 28,-0.2 27,-0.2 27,-0.2 -0.672 94.4 -8.8 111.0 179.2 9.3 -6.9 28.3 26 26 A A S S- 0 0 40 25,-0.5 27,-2.3 -2,-0.2 2,-0.2 -0.137 83.2 -99.8 -57.6 140.1 10.5 -9.4 30.8 27 27 A P E -c 53 0A 21 0, 0.0 72,-2.3 0, 0.0 2,-0.4 -0.518 38.8-172.2 -72.1 136.7 8.7 -9.0 34.2 28 28 A L E -cd 54 99A 0 25,-3.0 27,-3.0 70,-0.2 2,-0.5 -0.982 9.6-155.3-133.8 119.3 10.5 -7.1 37.0 29 29 A L E -cd 55 100A 0 70,-3.1 72,-2.9 -2,-0.4 2,-0.5 -0.823 7.6-161.3 -96.3 125.9 9.2 -6.9 40.6 30 30 A L E -cd 56 101A 0 25,-2.9 27,-1.3 -2,-0.5 2,-0.5 -0.956 4.9-167.2-111.2 127.7 10.3 -3.8 42.6 31 31 A L E -cd 57 102A 0 70,-2.7 72,-2.6 -2,-0.5 75,-0.2 -0.949 7.2-153.6-124.6 114.5 10.0 -4.1 46.5 32 32 A H - 0 0 0 25,-0.6 74,-0.5 -2,-0.5 2,-0.2 -0.057 8.3-141.0 -75.3 177.2 10.4 -0.9 48.7 33 33 A G > - 0 0 0 72,-0.2 3,-1.9 4,-0.2 71,-0.1 -0.427 38.9 -11.2-125.5-155.6 11.5 -0.6 52.3 34 34 A Y T 3 S- 0 0 1 1,-0.3 3,-0.1 -2,-0.2 71,-0.1 -0.731 117.5 -2.6-103.0 141.7 10.8 1.3 55.5 35 35 A P T 3 S+ 0 0 4 0, 0.0 -1,-0.3 0, 0.0 163,-0.2 -0.463 118.5 80.9 -97.4 61.5 9.1 3.7 56.1 36 36 A Q < - 0 0 2 -3,-1.9 27,-0.4 161,-0.1 2,-0.2 -0.258 57.1-141.4-117.4-167.6 8.3 4.1 52.4 37 37 A T > - 0 0 2 25,-0.1 3,-2.0 -2,-0.1 -4,-0.2 -0.810 52.0 -69.8-145.5 179.7 6.0 2.7 49.7 38 38 A H G > S+ 0 0 14 1,-0.3 3,-1.9 -2,-0.2 20,-0.1 0.705 116.9 82.8 -49.9 -22.7 6.3 1.8 46.0 39 39 A V G > S+ 0 0 3 1,-0.3 3,-2.1 2,-0.2 -1,-0.3 0.751 71.2 76.3 -59.7 -24.2 6.6 5.6 45.4 40 40 A M G < S+ 0 0 0 -3,-2.0 3,-0.4 1,-0.3 -1,-0.3 0.660 88.8 59.7 -57.5 -21.0 10.4 5.4 46.2 41 41 A W G X> S+ 0 0 0 -3,-1.9 4,-3.4 1,-0.2 3,-0.8 0.348 73.0 109.3 -86.6 7.7 10.8 3.8 42.7 42 42 A H T <4 S+ 0 0 20 -3,-2.1 -40,-0.4 1,-0.3 -1,-0.2 0.741 75.8 47.0 -66.7 -27.7 9.4 6.9 41.0 43 43 A K T 34 S+ 0 0 66 -3,-0.4 -1,-0.3 230,-0.2 4,-0.3 0.775 125.5 26.7 -78.1 -32.5 12.7 8.1 39.5 44 44 A I T <> S+ 0 0 0 -3,-0.8 4,-2.5 -4,-0.1 -2,-0.2 0.703 101.6 75.9-109.1 -22.3 13.8 4.8 38.0 45 45 A A H X S+ 0 0 0 -4,-3.4 4,-2.1 1,-0.2 -3,-0.1 0.884 96.0 52.5 -59.3 -41.4 10.7 2.7 37.4 46 46 A P H 4 S+ 0 0 43 0, 0.0 4,-0.4 0, 0.0 -1,-0.2 0.892 110.7 47.8 -63.3 -37.0 9.8 4.7 34.2 47 47 A L H >4 S+ 0 0 66 -4,-0.3 3,-1.3 1,-0.2 4,-0.4 0.922 112.9 48.3 -63.1 -48.2 13.4 4.1 32.9 48 48 A L H >X S+ 0 0 0 -4,-2.5 3,-1.9 1,-0.2 4,-1.9 0.870 101.0 64.4 -57.6 -37.4 13.1 0.5 33.7 49 49 A A T 3< S+ 0 0 16 -4,-2.1 -25,-0.7 1,-0.3 -1,-0.2 0.629 87.7 72.5 -67.6 -12.5 9.6 0.3 32.0 50 50 A N T <4 S+ 0 0 118 -3,-1.3 -1,-0.3 -4,-0.4 -2,-0.2 0.734 119.4 13.4 -68.3 -23.8 11.5 1.2 28.7 51 51 A N T <4 S+ 0 0 76 -3,-1.9 -25,-0.5 -4,-0.4 2,-0.3 0.566 127.0 39.6-129.4 -11.2 12.8 -2.4 28.7 52 52 A F S < S- 0 0 10 -4,-1.9 2,-0.9 -27,-0.2 -28,-0.4 -0.935 80.4-104.9-135.4 159.4 10.9 -4.5 31.3 53 53 A T E - c 0 27A 7 -27,-2.3 -25,-3.0 -2,-0.3 2,-0.4 -0.823 47.0-152.3 -81.4 106.2 7.4 -4.9 32.5 54 54 A V E -Bc 22 28A 0 -32,-2.9 -32,-1.7 -2,-0.9 2,-0.5 -0.723 19.3-177.2 -90.3 129.5 7.7 -3.1 35.8 55 55 A V E -Bc 21 29A 0 -27,-3.0 -25,-2.9 -2,-0.4 2,-0.6 -0.977 3.5-176.2-127.4 110.1 5.5 -4.1 38.8 56 56 A A E -Bc 20 30A 0 -36,-2.7 -36,-1.9 -2,-0.5 2,-0.2 -0.937 14.1-178.8-113.1 106.6 6.1 -1.9 42.0 57 57 A T E -Bc 19 31A 0 -27,-1.3 -25,-0.6 -2,-0.6 2,-0.5 -0.521 30.5-118.5 -99.4 166.8 4.0 -3.1 44.9 58 58 A D - 0 0 0 -40,-2.4 -40,-0.2 -2,-0.2 3,-0.1 -0.921 37.0-122.7 -97.1 130.6 3.4 -2.0 48.5 59 59 A L > - 0 0 0 -2,-0.5 3,-2.3 1,-0.1 6,-0.3 -0.353 40.0 -85.6 -61.1 150.7 4.5 -4.7 51.0 60 60 A R T 3 S+ 0 0 4 1,-0.3 7,-0.2 22,-0.2 -1,-0.1 -0.382 122.3 28.9 -55.1 140.6 1.7 -6.0 53.3 61 61 A G T 3 S+ 0 0 0 5,-2.8 146,-0.4 1,-0.3 2,-0.3 0.168 114.6 84.1 93.0 -18.0 1.7 -3.6 56.4 62 62 A Y S X S- 0 0 2 -3,-2.3 3,-2.1 4,-0.3 -1,-0.3 -0.747 88.3 -15.5-119.2 158.2 2.9 -0.7 54.2 63 63 A G T 3 S- 0 0 1 -27,-0.4 -26,-0.1 1,-0.3 140,-0.0 -0.205 121.0 -27.2 62.0-131.8 1.5 1.9 51.8 64 64 A D T 3 S+ 0 0 51 -46,-0.0 -1,-0.3 -4,-0.0 2,-0.1 0.120 107.7 112.8-107.4 16.1 -2.0 1.1 50.7 65 65 A S S < S- 0 0 4 -3,-2.1 -48,-0.2 -6,-0.3 -6,-0.1 -0.345 80.9 -77.7 -79.4 164.8 -1.8 -2.6 51.1 66 66 A S - 0 0 30 -50,-2.7 -5,-2.8 -2,-0.1 -4,-0.3 -0.234 39.5-162.0 -58.3 150.7 -3.7 -4.7 53.6 67 67 A R - 0 0 62 -7,-0.2 139,-0.1 -6,-0.1 -1,-0.1 -0.572 6.5-163.3-139.6 73.7 -2.2 -4.6 57.1 68 68 A P - 0 0 43 0, 0.0 3,-0.1 0, 0.0 -53,-0.0 -0.269 28.9-104.0 -57.9 149.8 -3.5 -7.6 59.3 69 69 A A - 0 0 74 1,-0.2 7,-0.1 140,-0.0 133,-0.0 -0.235 50.6 -69.6 -78.8 168.4 -3.1 -7.2 63.1 70 70 A S - 0 0 63 1,-0.0 -1,-0.2 5,-0.0 136,-0.0 -0.042 46.0-169.3 -55.2 148.3 -0.5 -8.9 65.1 71 71 A V > - 0 0 58 -3,-0.1 3,-2.0 1,-0.0 4,-0.1 -0.892 42.7 -71.7-123.6 166.6 -0.5 -12.7 65.8 72 72 A P G > S+ 0 0 107 0, 0.0 3,-1.0 0, 0.0 4,-0.1 -0.292 121.5 11.1 -54.1 137.8 1.7 -14.8 68.2 73 73 A H G 3 S- 0 0 45 1,-0.2 144,-0.4 2,-0.1 143,-0.1 0.519 112.6 -97.4 66.7 8.2 5.4 -15.0 67.0 74 74 A H G X S+ 0 0 42 -3,-2.0 3,-2.1 1,-0.1 -1,-0.2 0.801 71.8 157.0 62.2 28.2 4.7 -12.3 64.3 75 75 A I G X + 0 0 61 -3,-1.0 3,-1.5 1,-0.3 6,-0.4 0.859 62.5 60.3 -64.5 -31.3 4.2 -15.1 61.8 76 76 A N G 3 S+ 0 0 22 1,-0.3 -1,-0.3 -4,-0.1 -2,-0.1 0.459 107.9 45.1 -83.0 3.7 2.1 -13.0 59.4 77 77 A Y G < S+ 0 0 0 -3,-2.1 -1,-0.3 132,-0.2 -2,-0.2 0.128 83.3 125.2-122.6 15.6 5.0 -10.4 58.9 78 78 A S S <> S- 0 0 1 -3,-1.5 4,-3.0 -4,-0.2 5,-0.2 -0.369 75.1-118.1 -61.9 149.9 7.6 -13.1 58.4 79 79 A K H > S+ 0 0 7 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.837 114.8 62.9 -64.5 -26.6 9.5 -12.6 55.2 80 80 A R H > S+ 0 0 85 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.963 109.8 37.8 -59.5 -49.1 8.1 -16.0 54.1 81 81 A V H > S+ 0 0 24 -6,-0.4 4,-1.8 1,-0.2 -2,-0.2 0.912 116.3 51.9 -71.0 -42.5 4.5 -14.7 54.3 82 82 A M H X S+ 0 0 0 -4,-3.0 4,-1.0 1,-0.2 -1,-0.2 0.884 111.7 47.3 -61.7 -37.8 5.4 -11.3 52.9 83 83 A A H X S+ 0 0 0 -4,-2.5 4,-2.2 -5,-0.2 -1,-0.2 0.865 105.7 59.9 -70.9 -36.2 7.2 -12.9 50.0 84 84 A Q H X S+ 0 0 69 -4,-2.0 4,-2.2 -5,-0.2 -2,-0.2 0.885 99.6 55.1 -61.5 -40.0 4.2 -15.2 49.3 85 85 A D H X S+ 0 0 1 -4,-1.8 4,-2.2 1,-0.2 -1,-0.2 0.898 109.7 48.8 -52.0 -45.6 1.8 -12.3 48.8 86 86 A Q H X S+ 0 0 0 -4,-1.0 4,-2.4 2,-0.2 -2,-0.2 0.894 106.9 53.2 -69.9 -40.2 4.3 -11.0 46.1 87 87 A V H X S+ 0 0 4 -4,-2.2 4,-2.7 2,-0.2 -1,-0.2 0.921 110.7 49.4 -53.9 -47.5 4.6 -14.4 44.3 88 88 A E H X S+ 0 0 41 -4,-2.2 4,-2.7 1,-0.2 -2,-0.2 0.903 108.2 52.8 -66.0 -37.7 0.7 -14.4 44.2 89 89 A V H X S+ 0 0 0 -4,-2.2 4,-1.7 2,-0.2 -1,-0.2 0.954 110.3 46.7 -56.3 -51.9 0.6 -10.9 42.7 90 90 A M H <>S+ 0 0 0 -4,-2.4 5,-2.6 1,-0.2 4,-0.3 0.930 112.5 51.3 -63.8 -39.1 3.0 -11.8 40.0 91 91 A S H ><5S+ 0 0 37 -4,-2.7 3,-1.7 1,-0.2 -1,-0.2 0.920 107.6 52.0 -58.9 -47.6 1.0 -15.1 39.2 92 92 A K H 3<5S+ 0 0 155 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.813 108.9 52.0 -57.0 -33.7 -2.3 -13.1 39.0 93 93 A L T 3<5S- 0 0 42 -4,-1.7 -1,-0.3 -3,-0.3 -2,-0.2 0.392 127.5-100.2 -82.4 -5.1 -0.5 -10.8 36.5 94 94 A G T < 5S+ 0 0 58 -3,-1.7 2,-0.6 -4,-0.3 -3,-0.2 0.615 83.1 123.2 100.1 17.7 0.6 -13.8 34.4 95 95 A Y < + 0 0 44 -5,-2.6 -1,-0.2 -6,-0.2 -2,-0.2 -0.921 25.1 167.0-120.7 110.4 4.2 -14.2 35.5 96 96 A E S S+ 0 0 98 -2,-0.6 2,-0.3 1,-0.1 -1,-0.1 0.518 80.0 32.2 -93.1 -10.3 5.5 -17.4 37.0 97 97 A Q S S+ 0 0 101 -7,-0.1 2,-0.3 24,-0.0 24,-0.2 -0.970 75.8 148.0-142.9 146.7 9.1 -16.4 36.7 98 98 A F E - 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