==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-MAY-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 23-JAN-12 4AFV . COMPND 2 MOLECULE: METACASPASE MCA2; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA BRUCEI; . AUTHOR K.MCLUSKEY,J.RUDOLF,N.W.ISAACS,G.H.COOMBS,C.X.MOSS,J.C.MOTTR . 317 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13838.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 184 58.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 33 10.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 34 10.7 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 . 20 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 60 18.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.6 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 0 0 0 2 0 0 1 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 0 0 1 1 2 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 . 3 2 0 3 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 1 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 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 15 A A 0 0 92 0, 0.0 2,-0.6 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 -1.3 64.0 19.2 -5.5 2 16 A D > + 0 0 91 1,-0.1 4,-1.0 47,-0.1 47,-0.1 -0.793 360.0 169.9-109.4 85.3 61.1 19.7 -3.1 3 17 A Y T 4>S+ 0 0 5 -2,-0.6 5,-1.8 1,-0.2 3,-0.4 0.867 76.9 53.4 -64.9 -38.9 60.6 23.4 -3.7 4 18 A V T >45S+ 0 0 39 1,-0.2 3,-1.8 4,-0.2 5,-0.4 0.932 107.0 54.1 -58.4 -42.7 57.4 23.5 -1.7 5 19 A G T 345S+ 0 0 56 1,-0.3 -1,-0.2 2,-0.1 -2,-0.2 0.720 100.5 59.7 -66.1 -22.5 59.3 21.8 1.2 6 20 A L T 3<5S- 0 0 103 -4,-1.0 -1,-0.3 -3,-0.4 -2,-0.2 0.439 122.3-106.1 -81.8 -1.6 61.9 24.7 1.1 7 21 A G T <>5S+ 0 0 13 -3,-1.8 4,-2.4 -4,-0.2 5,-0.3 0.563 80.3 133.3 90.2 10.7 59.1 27.2 1.8 8 22 A W T 4 - 0 0 94 -2,-0.2 4,-2.2 1,-0.2 5,-0.1 -0.912 13.4-165.1 -94.1 104.4 70.4 36.3 -35.3 33 47 A V H > S+ 0 0 35 -2,-0.8 4,-2.5 1,-0.2 5,-0.2 0.864 84.1 59.0 -66.3 -33.4 67.7 33.6 -34.9 34 48 A D H > S+ 0 0 115 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.942 108.9 44.3 -57.3 -49.6 69.8 31.1 -37.0 35 49 A A H > S+ 0 0 18 1,-0.2 4,-3.1 2,-0.2 -1,-0.2 0.892 110.3 55.6 -61.9 -42.6 72.7 31.4 -34.5 36 50 A A H X S+ 0 0 4 -4,-2.2 4,-0.7 1,-0.2 -1,-0.2 0.937 111.1 43.1 -57.4 -47.3 70.4 31.1 -31.5 37 51 A F H X S+ 0 0 37 -4,-2.5 4,-0.6 2,-0.2 -1,-0.2 0.818 114.2 51.5 -72.9 -29.0 68.9 27.8 -32.8 38 52 A R H >< S+ 0 0 140 -4,-2.0 3,-1.4 -5,-0.2 -2,-0.2 0.960 110.4 47.8 -64.5 -53.6 72.3 26.5 -33.7 39 53 A D H 3< S+ 0 0 84 -4,-3.1 -2,-0.2 1,-0.3 -1,-0.2 0.557 105.8 62.4 -64.2 -13.4 73.7 27.4 -30.2 40 54 A A H >< S+ 0 0 0 -4,-0.7 3,-1.9 -5,-0.2 -1,-0.3 0.634 77.2 100.7 -86.2 -23.2 70.7 25.6 -28.8 41 55 A K T << S+ 0 0 160 -3,-1.4 3,-0.1 -4,-0.6 85,-0.1 -0.433 90.9 22.1 -59.9 138.2 71.5 22.2 -30.2 42 56 A G T 3 S+ 0 0 75 1,-0.3 -1,-0.3 -2,-0.1 2,-0.2 0.252 96.2 120.8 80.6 -17.0 73.1 20.2 -27.5 43 57 A L < + 0 0 23 -3,-1.9 -1,-0.3 79,-0.1 2,-0.3 -0.567 39.2 173.1 -73.7 146.8 71.4 22.4 -24.8 44 58 A H - 0 0 129 -2,-0.2 2,-0.1 -3,-0.1 82,-0.0 -0.983 22.7-144.1-150.6 157.2 69.2 20.4 -22.4 45 59 A G - 0 0 10 -2,-0.3 2,-0.3 55,-0.1 55,-0.2 -0.374 21.7-119.3-104.9-168.6 67.1 20.9 -19.3 46 60 A H B -E 99 0C 72 53,-2.1 53,-2.5 -2,-0.1 66,-0.0 -0.937 25.7-103.2-133.1 158.6 66.4 18.5 -16.4 47 61 A Q - 0 0 105 -2,-0.3 50,-0.1 51,-0.2 51,-0.1 -0.720 32.3-165.2 -80.7 118.7 63.3 17.0 -14.9 48 62 A P - 0 0 6 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.776 63.0 -9.4 -83.3 -23.6 62.7 19.0 -11.7 49 63 A W S S- 0 0 19 47,-0.4 2,-0.4 -47,-0.1 -47,-0.1 -0.961 73.4 -98.9-158.5 166.8 60.2 16.7 -10.0 50 64 A V + 0 0 131 -2,-0.3 2,-0.3 -3,-0.1 47,-0.0 -0.841 47.9 153.0 -98.0 136.1 58.1 13.6 -10.7 51 65 A A - 0 0 34 -2,-0.4 43,-0.1 45,-0.1 42,-0.0 -0.936 54.7 -72.0-149.1 167.5 54.4 14.0 -11.6 52 66 A T - 0 0 124 -2,-0.3 -2,-0.0 41,-0.1 0, 0.0 -0.530 55.3-126.3 -68.5 117.6 51.8 12.1 -13.5 53 67 A P - 0 0 96 0, 0.0 5,-0.1 0, 0.0 -1,-0.1 -0.285 14.1-123.4 -63.8 149.0 52.7 12.4 -17.3 54 68 A L > - 0 0 51 3,-0.4 3,-2.1 41,-0.2 -2,-0.0 -0.874 31.9-118.2 -93.8 114.7 50.0 13.7 -19.7 55 69 A P T 3 S+ 0 0 125 0, 0.0 3,-0.1 0, 0.0 -1,-0.0 -0.286 96.6 11.0 -56.5 132.0 49.6 11.1 -22.4 56 70 A G T 3 S+ 0 0 73 1,-0.2 2,-0.4 0, 0.0 0, 0.0 0.526 115.5 93.9 78.1 6.9 50.5 12.5 -25.9 57 71 A Q < - 0 0 48 -3,-2.1 -3,-0.4 78,-0.0 2,-0.3 -0.992 51.3-167.5-135.9 137.3 52.0 15.6 -24.3 58 72 A T - 0 0 54 -2,-0.4 78,-2.7 74,-0.2 2,-0.4 -0.914 15.2-146.8-117.6 151.3 55.5 16.7 -23.3 59 73 A V E +f 136 0C 2 36,-0.4 38,-2.3 -2,-0.3 39,-1.3 -0.976 15.5 179.1-124.4 128.6 56.2 19.7 -21.2 60 74 A R E -fg 137 98C 35 76,-2.3 78,-1.8 -2,-0.4 2,-0.3 -0.934 8.1-171.2-125.4 148.4 59.2 22.0 -21.4 61 75 A A E -fg 138 99C 0 37,-2.1 39,-2.1 -2,-0.3 2,-0.4 -1.000 15.5-166.3-147.7 144.1 59.9 25.1 -19.3 62 76 A L E -fg 139 100C 0 76,-2.3 78,-2.1 -2,-0.3 2,-0.4 -0.999 10.7-171.7-129.8 126.2 62.3 28.0 -19.0 63 77 A F E -fg 140 101C 0 37,-2.5 39,-3.3 -2,-0.4 2,-0.4 -0.978 1.9-175.3-122.9 129.9 62.4 30.3 -15.9 64 78 A I E +fg 141 102C 0 76,-2.6 78,-2.4 -2,-0.4 2,-0.4 -0.994 6.9 170.1-128.9 124.4 64.5 33.5 -15.8 65 79 A G E -fg 142 103C 0 37,-2.2 39,-1.0 -2,-0.4 2,-0.5 -1.000 8.1-173.0-136.2 130.5 64.9 35.6 -12.7 66 80 A I + 0 0 0 76,-2.1 12,-0.2 -2,-0.4 78,-0.1 -0.964 19.7 170.0-134.1 118.7 67.3 38.5 -12.4 67 81 A N - 0 0 7 -2,-0.5 8,-2.6 11,-0.1 3,-0.1 0.549 36.8-140.1-100.2 -12.4 68.2 40.5 -9.3 68 82 A Y > - 0 0 2 6,-0.2 3,-1.7 1,-0.1 6,-0.3 0.896 28.5-149.0 56.4 43.2 71.2 42.4 -10.8 69 83 A Y T 3 + 0 0 119 1,-0.2 -1,-0.1 4,-0.1 3,-0.1 -0.095 67.7 10.2 -50.3 136.7 73.1 42.0 -7.5 70 84 A G T 3 S+ 0 0 86 1,-0.3 -1,-0.2 -3,-0.1 2,-0.2 0.375 105.8 102.9 80.7 -2.6 75.6 44.7 -6.5 71 85 A T S X S- 0 0 50 -3,-1.7 3,-1.9 1,-0.1 -1,-0.3 -0.650 87.0-109.6-107.6 166.3 74.5 47.2 -9.2 72 86 A S T 3 S+ 0 0 139 1,-0.3 -1,-0.1 -2,-0.2 -3,-0.1 0.646 120.5 62.3 -64.1 -13.0 72.4 50.3 -9.2 73 87 A A T 3 S+ 0 0 5 -5,-0.2 -1,-0.3 -4,-0.1 -4,-0.1 0.435 77.6 141.4 -87.3 -1.2 69.9 48.1 -11.1 74 88 A A < - 0 0 53 -3,-1.9 2,-0.3 -6,-0.3 -6,-0.2 -0.103 30.2-170.1 -56.3 133.8 69.5 45.7 -8.2 75 89 A L - 0 0 14 -8,-2.6 4,-0.2 -56,-0.1 -56,-0.1 -0.916 16.8-151.4-122.4 149.9 66.1 44.3 -7.4 76 90 A S S S+ 0 0 92 -58,-0.5 4,-0.2 -2,-0.3 -9,-0.1 0.696 84.2 39.9 -94.2 -21.8 65.1 42.3 -4.4 77 91 A G S > S+ 0 0 4 -59,-0.2 4,-1.6 2,-0.1 -1,-0.1 0.457 79.6 90.2-116.6 1.1 62.3 40.1 -5.6 78 92 A C H > S+ 0 0 1 2,-0.2 4,-1.5 1,-0.2 5,-0.1 0.921 94.1 43.7 -75.1 -42.5 62.8 38.7 -9.1 79 93 A C H > S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.894 112.0 56.4 -66.6 -34.3 64.6 35.5 -8.1 80 94 A N H > S+ 0 0 30 -4,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.843 101.6 57.2 -61.8 -32.8 62.0 35.1 -5.4 81 95 A D H X S+ 0 0 3 -4,-1.6 4,-2.3 2,-0.2 -1,-0.2 0.918 105.9 49.3 -62.0 -43.8 59.3 35.3 -8.1 82 96 A V H X S+ 0 0 0 -4,-1.5 4,-2.7 2,-0.2 5,-0.2 0.892 107.5 55.9 -63.2 -39.4 60.9 32.3 -9.9 83 97 A K H X S+ 0 0 31 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.936 110.6 44.0 -54.4 -49.5 60.9 30.4 -6.5 84 98 A Q H X S+ 0 0 10 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.865 112.3 52.7 -64.8 -38.7 57.2 30.9 -6.2 85 99 A M H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.946 111.7 45.4 -62.7 -47.8 56.6 30.0 -9.8 86 100 A L H X S+ 0 0 0 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.933 114.3 47.8 -60.9 -47.9 58.5 26.7 -9.5 87 101 A A H X S+ 0 0 0 -4,-2.5 4,-2.8 -5,-0.2 -1,-0.2 0.872 111.0 51.6 -65.8 -35.6 56.8 25.8 -6.2 88 102 A T H X S+ 0 0 4 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.918 110.7 47.7 -67.0 -44.1 53.4 26.6 -7.6 89 103 A L H <>S+ 0 0 1 -4,-2.2 5,-2.3 2,-0.2 4,-0.4 0.886 114.3 47.9 -63.8 -36.7 53.9 24.4 -10.7 90 104 A Q H ><5S+ 0 0 33 -4,-2.3 3,-1.2 3,-0.2 -2,-0.2 0.947 110.6 50.3 -67.0 -47.5 55.2 21.6 -8.4 91 105 A K H 3<5S+ 0 0 129 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.893 113.4 46.2 -57.6 -41.9 52.3 21.9 -6.0 92 106 A K T 3<5S- 0 0 91 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.502 113.7-121.7 -80.0 -6.4 49.8 21.7 -8.9 93 107 A G T < 5 + 0 0 32 -3,-1.2 -3,-0.2 -4,-0.4 -41,-0.1 0.803 39.8 176.9 72.0 32.9 51.7 18.8 -10.4 94 108 A L < - 0 0 16 -5,-2.3 2,-2.0 1,-0.1 -1,-0.2 -0.576 31.6-132.8 -64.5 121.7 52.6 20.1 -13.9 95 109 A P - 0 0 18 0, 0.0 2,-0.4 0, 0.0 -36,-0.4 -0.473 27.8-171.4 -84.6 78.2 54.7 17.2 -15.3 96 110 A I - 0 0 1 -2,-2.0 -47,-0.4 1,-0.2 3,-0.2 -0.518 12.8-170.5 -71.3 119.6 57.7 19.1 -16.6 97 111 A N S S+ 0 0 76 -38,-2.3 2,-0.4 -2,-0.4 -37,-0.2 0.905 76.5 11.8 -72.9 -45.1 60.0 16.8 -18.7 98 112 A E E - g 0 60C 57 -39,-1.3 -37,-2.1 -51,-0.1 2,-0.4 -0.983 68.3-177.6-141.6 125.8 62.8 19.4 -19.0 99 113 A A E -Eg 46 61C 0 -53,-2.5 -53,-2.1 -2,-0.4 2,-0.4 -0.941 9.4-163.0-119.2 144.1 63.3 22.6 -17.2 100 114 A V E - g 0 62C 0 -39,-2.1 -37,-2.5 -2,-0.4 2,-0.5 -0.995 8.1-164.1-122.6 132.8 66.0 25.3 -17.5 101 115 A I E - g 0 63C 0 -2,-0.4 11,-3.1 9,-0.4 12,-1.4 -0.972 6.0-174.1-121.7 114.1 66.4 27.8 -14.7 102 116 A L E +hg 113 64C 0 -39,-3.3 -37,-2.2 -2,-0.5 2,-0.3 -0.909 26.3 145.0-109.7 99.9 68.5 30.9 -15.4 103 117 A V E - g 0 65C 0 10,-1.0 -37,-0.2 -2,-0.7 5,-0.1 -0.964 47.7-143.8-133.5 152.9 68.9 32.9 -12.1 104 118 A D + 0 0 17 -39,-1.0 2,-0.4 -2,-0.3 -38,-0.1 0.360 68.0 111.2 -98.1 5.3 71.7 35.0 -10.7 105 119 A E > - 0 0 41 -40,-0.2 3,-0.7 1,-0.1 -2,-0.1 -0.650 69.0-125.6 -78.3 130.8 71.0 33.9 -7.1 106 120 A D T 3 S+ 0 0 119 -2,-0.4 -2,-0.1 1,-0.2 -1,-0.1 -0.390 87.4 17.9 -75.8 153.7 73.8 31.7 -5.7 107 121 A N T 3 S+ 0 0 143 1,-0.2 -1,-0.2 -2,-0.1 -2,-0.0 0.815 80.4 156.6 58.2 33.2 73.0 28.3 -4.2 108 122 A F X - 0 0 9 -3,-0.7 3,-2.2 -5,-0.1 -1,-0.2 -0.826 46.8-119.9 -91.3 114.7 69.6 28.2 -6.0 109 123 A P T 3 S+ 0 0 46 0, 0.0 -1,-0.0 0, 0.0 -106,-0.0 -0.355 94.4 14.8 -65.5 128.9 68.7 24.5 -6.3 110 124 A G T 3 S+ 0 0 28 1,-0.3 -9,-0.4 -2,-0.1 -64,-0.1 0.381 82.9 159.0 91.9 -1.9 68.3 23.5 -9.9 111 125 A R < - 0 0 89 -3,-2.2 -1,-0.3 1,-0.2 -9,-0.2 -0.336 21.1-171.6 -54.5 129.6 70.0 26.5 -11.4 112 126 A T - 0 0 46 -11,-3.1 2,-0.3 1,-0.3 -10,-0.2 0.904 56.3 -40.8 -89.4 -48.7 71.1 25.8 -14.9 113 127 A D B S-h 102 0C 55 -12,-1.4 -10,-1.0 -10,-0.0 -1,-0.3 -0.938 71.5 -62.4-167.4-179.4 73.2 28.9 -15.7 114 128 A Q - 0 0 57 -2,-0.3 2,-2.1 -12,-0.2 5,-0.1 -0.569 46.2-117.9 -82.9 142.8 73.4 32.7 -15.4 115 129 A P + 0 0 0 0, 0.0 45,-2.6 0, 0.0 46,-0.3 -0.314 58.0 151.7 -81.3 56.9 70.8 34.8 -17.1 116 130 A T > - 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