==== 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 HYDROLASE/HYDROLASE INHIBITOR 26-MAY-95 1ATL . COMPND 2 MOLECULE: ATROLYSIN C; . SOURCE 2 ORGANISM_SCIENTIFIC: CROTALUS ATROX; . AUTHOR D.ZHANG,I.BOTOS,F.-X.GOMIS-RUETH,R.DOLL,C.BLOOD,F.G.NJOROGE, . 402 4 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17911.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 275 68.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 52 12.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 3.0 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 . 2 0.5 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 . 38 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 121 30.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 2.7 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 2 0 2 0 0 0 0 0 0 1 3 2 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 0 0 4 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 PARALLEL BRIDGES PER LADDER . 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 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 46 0, 0.0 2,-0.1 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 119.1 8.2 37.6 24.2 2 4 A P - 0 0 53 0, 0.0 2,-0.3 0, 0.0 0, 0.0 -0.364 360.0 -88.9 -74.9 158.2 7.4 41.3 23.9 3 5 A Q - 0 0 40 -2,-0.1 2,-0.3 44,-0.1 44,-0.2 -0.514 51.6-177.4 -72.5 124.8 4.1 42.6 22.5 4 6 A R E -a 47 0A 49 42,-2.9 44,-2.4 -2,-0.3 2,-0.4 -0.909 12.7-152.8-123.6 154.7 4.4 43.0 18.7 5 7 A Y E -a 48 0A 22 191,-3.0 2,-0.5 -2,-0.3 44,-0.2 -0.994 1.0-157.8-132.9 131.1 1.9 44.3 16.1 6 8 A I E -a 49 0A 0 42,-2.6 44,-2.8 -2,-0.4 2,-1.0 -0.919 8.8-151.7-110.5 124.6 1.6 43.6 12.4 7 9 A E E -a 50 0A 32 -2,-0.5 84,-2.4 42,-0.2 85,-1.7 -0.870 29.1-166.2 -95.5 98.3 -0.3 46.1 10.2 8 10 A L E -ab 51 92A 0 42,-2.9 44,-2.9 -2,-1.0 45,-1.1 -0.736 18.8-167.0 -95.4 137.5 -1.5 43.7 7.5 9 11 A V E -ab 53 93A 0 83,-2.1 85,-2.2 -2,-0.3 2,-0.4 -0.989 9.8-157.8-120.5 126.9 -3.0 44.5 4.1 10 12 A V E -ab 54 94A 0 43,-2.0 45,-2.6 -2,-0.5 2,-0.5 -0.918 3.1-161.4-106.1 133.4 -4.7 41.8 2.2 11 13 A V E -ab 55 95A 0 83,-2.6 85,-3.3 -2,-0.4 2,-0.5 -0.981 3.0-159.2-116.4 121.2 -5.0 42.1 -1.5 12 14 A A E -ab 56 96A 0 43,-2.8 45,-2.9 -2,-0.5 85,-0.2 -0.900 17.0-134.4-102.5 129.8 -7.7 39.9 -3.3 13 15 A D > - 0 0 0 83,-2.3 4,-1.9 -2,-0.5 3,-0.4 -0.134 28.2 -97.2 -75.8 174.4 -7.1 39.3 -7.0 14 16 A H H > S+ 0 0 53 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.813 122.5 59.6 -62.8 -30.8 -9.7 39.6 -9.8 15 17 A R H > S+ 0 0 104 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.877 105.0 47.9 -64.7 -38.4 -10.3 35.8 -9.6 16 18 A V H > S+ 0 0 0 -3,-0.4 4,-1.6 80,-0.3 -2,-0.2 0.920 110.7 54.9 -67.1 -38.6 -11.3 36.0 -6.0 17 19 A F H <>S+ 0 0 24 -4,-1.9 5,-2.2 1,-0.2 3,-0.5 0.939 112.6 39.0 -57.2 -55.9 -13.6 38.9 -7.0 18 20 A M H ><5S+ 0 0 99 -4,-2.5 3,-1.9 1,-0.2 -1,-0.2 0.895 109.5 63.1 -61.8 -42.1 -15.4 36.9 -9.8 19 21 A K H 3<5S+ 0 0 110 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.817 105.7 45.7 -52.9 -36.5 -15.4 33.8 -7.6 20 22 A Y T ><5S- 0 0 40 -4,-1.6 3,-1.4 -3,-0.5 -1,-0.3 -0.047 122.7-100.3-101.7 30.0 -17.6 35.6 -5.0 21 23 A N T < 5 - 0 0 130 -3,-1.9 -3,-0.2 1,-0.3 -2,-0.1 0.819 68.2 -68.5 60.8 35.4 -20.1 37.1 -7.5 22 24 A S T 3 - 0 0 59 -3,-1.4 4,-1.4 -6,-0.4 -1,-0.2 -0.808 31.9-173.3 -98.7 103.0 -19.7 40.9 -3.9 24 26 A L H > S+ 0 0 66 -2,-0.8 4,-2.9 1,-0.2 5,-0.2 0.879 81.7 58.1 -61.0 -41.0 -17.3 43.0 -1.8 25 27 A N H > S+ 0 0 107 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.895 103.9 49.5 -57.2 -47.4 -19.1 42.3 1.4 26 28 A T H > S+ 0 0 59 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.911 114.4 46.8 -60.7 -42.0 -18.8 38.5 1.3 27 29 A I H X S+ 0 0 3 -4,-1.4 4,-2.4 2,-0.2 -2,-0.2 0.932 112.0 49.5 -66.0 -46.1 -15.1 38.9 0.6 28 30 A R H X S+ 0 0 97 -4,-2.9 4,-2.7 1,-0.2 -2,-0.2 0.915 110.6 51.4 -60.3 -42.3 -14.6 41.4 3.4 29 31 A T H X S+ 0 0 68 -4,-2.9 4,-2.4 2,-0.2 -1,-0.2 0.918 109.1 49.1 -62.0 -45.4 -16.5 39.1 5.8 30 32 A R H X S+ 0 0 28 -4,-2.2 4,-2.7 1,-0.2 -1,-0.2 0.950 113.5 47.5 -57.7 -50.7 -14.3 36.1 4.9 31 33 A V H X S+ 0 0 4 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.905 109.6 52.3 -60.4 -42.0 -11.1 38.2 5.4 32 34 A H H X S+ 0 0 105 -4,-2.7 4,-1.6 1,-0.2 -1,-0.2 0.938 113.1 44.9 -60.9 -44.6 -12.3 39.7 8.7 33 35 A E H X S+ 0 0 89 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.900 109.8 54.3 -65.9 -42.0 -13.0 36.2 10.1 34 36 A I H X S+ 0 0 4 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.935 107.9 50.8 -57.3 -44.4 -9.7 34.7 8.8 35 37 A V H X S+ 0 0 9 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.860 105.4 56.2 -62.9 -35.8 -7.8 37.5 10.6 36 38 A N H X S+ 0 0 112 -4,-1.6 4,-1.5 -5,-0.2 -1,-0.2 0.911 109.1 47.3 -60.9 -42.3 -9.7 36.7 13.8 37 39 A F H X S+ 0 0 69 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.938 108.5 54.5 -62.9 -46.0 -8.4 33.1 13.4 38 40 A I H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 3,-0.3 0.937 108.1 49.3 -53.3 -49.6 -4.9 34.4 12.8 39 41 A N H X S+ 0 0 26 -4,-2.5 4,-1.2 1,-0.2 -1,-0.2 0.852 105.9 57.4 -59.7 -36.7 -4.9 36.4 16.0 40 42 A G H < S+ 0 0 25 -4,-1.5 4,-0.4 1,-0.2 3,-0.3 0.920 111.0 42.4 -61.4 -42.3 -6.2 33.3 17.9 41 43 A F H >< S+ 0 0 24 -4,-2.0 3,-0.5 -3,-0.3 135,-0.3 0.866 115.6 48.5 -71.9 -40.2 -3.1 31.3 16.8 42 44 A Y H ><>S+ 0 0 0 -4,-2.4 3,-2.2 -5,-0.2 5,-1.3 0.588 84.0 94.5 -77.4 -10.3 -0.6 34.2 17.4 43 45 A R G ><5S+ 0 0 58 -4,-1.2 3,-1.7 1,-0.3 -1,-0.2 0.894 82.5 52.8 -47.9 -45.9 -1.9 34.9 20.8 44 46 A S G < 5S+ 0 0 27 -3,-0.5 -1,-0.3 -4,-0.4 201,-0.2 0.601 107.4 53.2 -70.9 -8.1 0.7 32.7 22.5 45 47 A L G < 5S- 0 0 0 -3,-2.2 -1,-0.3 2,-0.2 -2,-0.2 0.328 111.3-118.3-106.0 6.2 3.5 34.5 20.6 46 48 A N T < 5 + 0 0 19 -3,-1.7 -42,-2.9 -4,-0.3 2,-0.4 0.845 69.9 132.2 59.4 37.2 2.4 38.0 21.8 47 49 A I E < -a 4 0A 5 -5,-1.3 2,-0.5 -44,-0.2 -42,-0.2 -0.972 39.5-162.4-121.0 130.2 1.7 39.3 18.2 48 50 A H E -a 5 0A 71 -44,-2.4 -42,-2.6 -2,-0.4 2,-0.5 -0.959 8.4-151.5-112.8 129.0 -1.5 41.1 17.3 49 51 A V E -a 6 0A 1 -2,-0.5 2,-0.4 -44,-0.2 -42,-0.2 -0.878 9.7-166.7-102.4 129.0 -2.4 41.3 13.6 50 52 A S E -a 7 0A 26 -44,-2.8 -42,-2.9 -2,-0.5 2,-1.2 -0.967 23.9-128.7-115.1 132.6 -4.5 44.3 12.5 51 53 A L E -a 8 0A 43 -2,-0.4 -42,-0.2 1,-0.2 3,-0.1 -0.730 28.2-179.9 -81.7 97.6 -6.2 44.5 9.1 52 54 A T E - 0 0 53 -44,-2.9 2,-0.3 -2,-1.2 -43,-0.2 0.914 64.4 -24.1 -63.4 -45.8 -4.9 47.8 7.9 53 55 A D E -a 9 0A 55 -45,-1.1 -43,-2.0 -3,-0.2 2,-0.5 -0.984 48.4-139.3-166.6 157.2 -6.8 47.5 4.6 54 56 A L E -a 10 0A 12 -2,-0.3 2,-0.5 -45,-0.2 -43,-0.2 -0.995 21.0-166.6-124.0 115.6 -8.3 45.1 2.2 55 57 A E E -a 11 0A 30 -45,-2.6 -43,-2.8 -2,-0.5 2,-0.5 -0.930 2.6-163.0-107.9 126.5 -7.7 46.0 -1.5 56 58 A I E -a 12 0A 23 -2,-0.5 2,-2.2 -45,-0.2 3,-0.2 -0.950 17.9-141.4-114.1 122.3 -9.8 44.1 -4.0 57 59 A W + 0 0 9 -45,-2.9 -40,-0.2 -2,-0.5 -41,-0.0 -0.486 40.7 156.2 -79.6 71.6 -8.8 44.1 -7.7 58 60 A S S S+ 0 0 56 -2,-2.2 -1,-0.2 1,-0.1 3,-0.1 0.778 70.6 38.4 -68.9 -31.0 -12.4 44.4 -8.9 59 61 A N S S- 0 0 125 1,-0.3 2,-0.3 -3,-0.2 -1,-0.1 0.950 129.7 -33.4 -85.2 -60.5 -11.6 45.9 -12.3 60 62 A E - 0 0 109 0, 0.0 -1,-0.3 0, 0.0 2,-0.1 -0.985 68.2 -83.1-159.5 158.8 -8.4 44.0 -13.3 61 63 A D - 0 0 41 -2,-0.3 -48,-0.1 1,-0.1 -3,-0.0 -0.442 28.4-149.4 -65.8 140.5 -5.3 42.4 -11.8 62 64 A Q S S+ 0 0 89 -2,-0.1 2,-0.3 2,-0.0 -1,-0.1 0.497 82.8 29.9 -90.5 -6.2 -2.6 44.9 -11.2 63 65 A I S S- 0 0 22 16,-0.0 2,-1.0 0, 0.0 13,-0.1 -0.888 100.8 -88.0-140.6 168.4 0.1 42.3 -11.7 64 66 A N - 0 0 105 -2,-0.3 2,-0.5 7,-0.1 11,-0.2 -0.744 39.6-151.4 -87.4 105.2 0.3 39.1 -13.9 65 67 A I - 0 0 6 -2,-1.0 2,-0.3 10,-0.1 4,-0.1 -0.682 21.7-179.1 -76.7 122.0 -1.1 36.3 -11.8 66 68 A Q - 0 0 58 -2,-0.5 6,-0.3 2,-0.2 36,-0.1 -0.941 38.7-125.0-125.0 148.5 0.5 33.1 -12.9 67 69 A S S S+ 0 0 64 -2,-0.3 35,-2.9 34,-0.1 2,-1.2 0.778 92.8 91.0 -61.9 -26.8 0.1 29.5 -11.7 68 70 A A S >> S- 0 0 32 33,-0.2 4,-1.9 1,-0.2 3,-0.9 -0.609 73.6-153.5 -73.0 99.2 3.8 29.3 -11.1 69 71 A S H 3> S+ 0 0 7 -2,-1.2 4,-2.4 1,-0.2 -1,-0.2 0.786 87.2 53.5 -46.4 -41.1 3.8 30.5 -7.5 70 72 A S H 3> S+ 0 0 70 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.878 108.5 49.0 -67.5 -36.1 7.4 31.9 -7.5 71 73 A D H <> S+ 0 0 81 -3,-0.9 4,-2.2 2,-0.2 -1,-0.2 0.923 113.2 47.3 -67.7 -43.2 6.8 34.1 -10.5 72 74 A T H X S+ 0 0 0 -4,-1.9 4,-2.5 -6,-0.3 -2,-0.2 0.890 109.8 54.1 -63.7 -40.1 3.6 35.4 -9.0 73 75 A L H X S+ 0 0 12 -4,-2.4 4,-2.3 -5,-0.2 -2,-0.2 0.923 110.6 45.7 -61.8 -43.2 5.4 36.0 -5.7 74 76 A N H X S+ 0 0 81 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.883 112.2 50.4 -67.5 -41.0 8.1 38.1 -7.4 75 77 A A H X S+ 0 0 28 -4,-2.2 4,-1.8 1,-0.2 -1,-0.2 0.896 112.3 48.2 -62.8 -42.1 5.5 40.1 -9.4 76 78 A F H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.906 108.2 55.0 -66.3 -40.8 3.6 40.8 -6.2 77 79 A A H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 5,-0.2 0.945 108.6 46.7 -57.5 -52.5 6.8 41.9 -4.4 78 80 A E H X S+ 0 0 111 -4,-2.0 4,-2.9 1,-0.2 5,-0.3 0.935 114.6 47.6 -55.3 -50.1 7.8 44.5 -7.0 79 81 A W H X>S+ 0 0 19 -4,-1.8 4,-2.5 1,-0.2 5,-1.3 0.875 109.8 52.8 -60.6 -41.4 4.2 45.9 -7.0 80 82 A R H <>S+ 0 0 4 -4,-2.7 5,-3.5 3,-0.2 6,-0.4 0.947 114.7 41.7 -61.4 -47.1 4.0 46.0 -3.2 81 83 A E H <5S+ 0 0 80 -4,-2.5 5,-0.2 -5,-0.2 -2,-0.2 0.952 123.8 35.0 -65.9 -49.7 7.2 48.0 -3.0 82 84 A T H <5S+ 0 0 96 -4,-2.9 -2,-0.2 -5,-0.2 -3,-0.2 0.757 134.9 13.6 -79.4 -25.3 6.7 50.3 -5.9 83 85 A D T X5S+ 0 0 58 -4,-2.5 4,-1.5 -5,-0.3 -3,-0.2 0.776 125.9 36.2-114.5 -71.4 2.9 50.8 -5.6 84 86 A L H >> - 0 0 25 0, 0.0 3,-0.6 0, 0.0 2,-0.3 -0.372 43.5-109.0 -63.9 145.9 10.0 34.4 2.0 111 113 A L T 3 S- 0 0 87 1,-0.2 34,-0.3 35,-0.1 33,-0.1 -0.612 87.7 -6.8 -83.3 133.1 11.7 33.4 5.2 112 114 A G T 3 S+ 0 0 13 32,-3.0 -1,-0.2 -2,-0.3 33,-0.2 0.875 89.7 127.2 53.3 52.0 12.5 36.0 7.8 113 115 A T X + 0 0 23 -3,-0.6 3,-2.5 32,-0.4 33,-0.2 0.232 21.4 149.0-121.1 11.0 11.5 39.0 5.8 114 116 A M T 3 S+ 0 0 10 31,-1.9 -22,-0.1 1,-0.3 81,-0.1 -0.244 76.8 10.4 -52.5 130.5 9.1 40.9 8.1 115 117 A a T 3 S+ 0 0 35 -24,-0.9 -1,-0.3 1,-0.3 -23,-0.1 0.258 88.3 139.8 81.7 -8.4 9.3 44.7 7.4 116 118 A D <> - 0 0 68 -3,-2.5 4,-1.7 1,-0.1 -1,-0.3 -0.493 57.0-132.3 -66.7 134.5 11.5 44.3 4.3 117 119 A P T 4 S+ 0 0 63 0, 0.0 -1,-0.1 0, 0.0 -32,-0.1 0.822 101.7 22.2 -56.8 -34.7 10.2 46.8 1.7 118 120 A K T 4 S+ 0 0 46 -38,-0.1 -37,-0.2 -37,-0.1 -38,-0.2 0.806 128.9 42.4-102.0 -36.8 10.1 44.2 -1.1 119 121 A L T 4 S+ 0 0 50 1,-0.1 2,-2.4 -6,-0.1 -6,-0.2 0.378 73.7 103.7 -96.7 1.1 9.9 40.9 0.7 120 122 A S S < S+ 0 0 0 -4,-1.7 -27,-2.0 -43,-0.1 2,-0.3 -0.397 71.4 98.2 -80.8 65.6 7.4 41.4 3.6 121 123 A I E -c 93 0A 0 -2,-2.4 2,-0.3 -29,-0.2 -27,-0.2 -0.894 47.5-176.1-144.8 171.2 4.8 39.5 1.6 122 124 A G E -c 94 0A 0 -29,-1.3 -27,-2.7 -2,-0.3 2,-0.4 -0.966 19.4-131.8-165.0 160.4 3.2 36.1 1.0 123 125 A I E -cD 95 108A 0 -15,-2.7 -15,-1.9 -2,-0.3 2,-0.4 -0.989 18.5-173.1-126.2 136.7 0.7 34.5 -1.3 124 126 A V E -cD 96 107A 0 -29,-3.2 -27,-2.5 -2,-0.4 2,-0.4 -0.994 17.4-138.0-129.3 133.2 -2.3 32.4 -0.2 125 127 A Q E -c 97 0A 27 -19,-2.7 2,-2.4 -2,-0.4 -27,-0.2 -0.790 21.7-123.9 -92.8 134.2 -4.6 30.5 -2.5 126 128 A D + 0 0 11 -29,-3.0 -1,-0.1 -2,-0.4 -30,-0.0 -0.529 57.7 147.2 -74.8 83.3 -8.3 30.6 -1.7 127 129 A H + 0 0 49 -2,-2.4 -1,-0.2 -21,-0.2 -29,-0.0 0.480 50.6 42.8-101.4 -5.9 -8.5 26.8 -1.4 128 130 A S - 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