==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER APOPTOSIS, HYDROLASE/HYDROLASE INHIBITOR20-MAR-13 4JR2 . COMPND 2 MOLECULE: PROCASPASE-7; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR N.D.THOMSEN,J.A.WELLS . 465 6 2 0 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18550.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 341 73.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 66 14.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 48 10.3 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 . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.9 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 . 39 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 51 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 108 23.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.6 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 0 2 0 0 0 0 0 0 1 3 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 0 0 3 2 2 1 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 6 1 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 ANTIPARALLEL BRIDGES PER LADDER . 0 4 0 0 0 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 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 56 A A > 0 0 108 0, 0.0 3,-0.7 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -20.7 27.3 -10.2 -36.3 2 57 A T T 3 + 0 0 98 1,-0.2 4,-0.1 3,-0.0 3,-0.0 0.666 360.0 47.3 -74.2 -15.5 26.9 -13.1 -33.8 3 58 A Y T 3 S+ 0 0 103 217,-0.1 218,-2.8 2,-0.1 2,-0.3 0.377 106.2 68.5-106.3 1.4 27.8 -10.6 -31.1 4 59 A Q B < S-a 221 0A 75 -3,-0.7 218,-0.2 216,-0.2 2,-0.1 -0.924 91.0-100.2-119.2 148.5 25.4 -7.9 -32.2 5 60 A Y - 0 0 17 216,-2.7 2,-0.3 -2,-0.3 218,-0.3 -0.410 47.6-104.6 -60.2 136.4 21.6 -7.8 -32.2 6 61 A N - 0 0 101 1,-0.1 -1,-0.1 -2,-0.1 -4,-0.0 -0.517 37.8-179.6 -66.5 125.1 20.2 -8.5 -35.7 7 62 A M + 0 0 38 -2,-0.3 2,-2.3 1,-0.1 -1,-0.1 0.279 44.5 116.1-106.9 2.2 19.0 -5.3 -37.2 8 63 A N + 0 0 144 72,-0.1 2,-0.3 71,-0.1 -2,-0.1 -0.468 46.8 118.5 -78.0 73.5 17.8 -6.8 -40.5 9 64 A F S S- 0 0 60 -2,-2.3 70,-0.1 1,-0.1 69,-0.1 -0.907 77.0-111.6-132.3 160.5 14.1 -5.9 -40.0 10 65 A E S S+ 0 0 156 -2,-0.3 2,-0.3 68,-0.2 69,-0.2 0.844 104.5 27.2 -56.3 -37.0 11.6 -3.8 -42.0 11 66 A K B -b 79 0B 88 67,-2.2 69,-1.5 1,-0.1 70,-0.2 -0.947 65.0-140.7-130.2 147.2 11.5 -1.3 -39.1 12 67 A L - 0 0 23 38,-0.6 69,-1.7 -2,-0.3 68,-0.5 0.943 69.0-104.3 -68.2 -46.5 13.9 -0.3 -36.4 13 68 A G E -c 51 0C 1 37,-0.5 39,-2.7 67,-0.2 -1,-0.2 -0.764 35.2 -55.1 145.7 171.3 10.9 -0.2 -34.0 14 69 A K E -c 52 0C 38 67,-0.5 69,-2.3 -2,-0.2 2,-0.4 -0.501 37.8-163.2 -76.8 146.4 8.4 1.9 -32.2 15 70 A C E -cd 53 83C 0 37,-2.1 39,-2.2 67,-0.2 2,-0.5 -0.961 4.1-162.0-132.0 114.8 9.5 4.6 -29.7 16 71 A I E -cd 54 84C 1 67,-2.2 69,-3.0 -2,-0.4 2,-0.5 -0.862 2.6-165.7 -98.7 126.3 6.9 5.9 -27.3 17 72 A I E -cd 55 85C 0 37,-2.6 39,-3.0 -2,-0.5 2,-0.7 -0.961 3.3-163.2-111.6 121.2 7.6 9.3 -25.6 18 73 A I E -cd 56 86C 1 67,-2.9 69,-2.4 -2,-0.5 2,-0.8 -0.923 7.6-170.4-102.6 113.6 5.6 10.2 -22.6 19 74 A N E -cd 57 87C 3 37,-3.2 39,-2.3 -2,-0.7 2,-0.8 -0.839 2.0-173.6-110.7 93.8 5.9 13.9 -22.0 20 75 A N + 0 0 0 67,-2.5 3,-0.1 -2,-0.8 37,-0.1 -0.801 22.9 145.4 -97.1 109.8 4.3 14.8 -18.6 21 76 A K + 0 0 48 -2,-0.8 11,-2.3 1,-0.2 2,-0.4 0.813 56.7 47.3-106.3 -46.1 4.3 18.6 -18.1 22 77 A N - 0 0 77 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.883 66.8-162.0-114.1 133.8 1.2 19.7 -16.2 23 78 A F - 0 0 15 -2,-0.4 76,-0.2 6,-0.3 75,-0.1 -0.859 25.8-101.3-122.4 147.3 0.0 18.0 -13.1 24 79 A D >>> - 0 0 64 74,-2.8 3,-1.8 -2,-0.3 4,-0.6 -0.352 33.3-119.7 -62.7 145.2 -3.2 17.8 -11.2 25 80 A K G >45S+ 0 0 189 1,-0.3 3,-1.7 2,-0.2 -1,-0.1 0.857 110.2 68.4 -55.2 -35.8 -3.4 20.1 -8.1 26 81 A V G 345S+ 0 0 125 1,-0.3 -1,-0.3 2,-0.1 73,-0.1 0.773 96.5 53.4 -56.2 -28.7 -4.0 17.0 -5.9 27 82 A T G <45S- 0 0 24 -3,-1.8 -1,-0.3 71,-0.3 -2,-0.2 0.719 96.6-142.5 -78.9 -22.0 -0.4 15.8 -6.6 28 83 A G T <<5 + 0 0 67 -3,-1.7 2,-0.3 -4,-0.6 -3,-0.1 0.564 51.3 142.4 69.5 10.0 1.1 19.1 -5.5 29 84 A M < - 0 0 56 -5,-0.5 -6,-0.3 69,-0.1 -1,-0.2 -0.608 46.7-122.8 -91.1 144.1 3.6 18.8 -8.3 30 85 A G - 0 0 44 -2,-0.3 2,-0.1 1,-0.1 -1,-0.1 -0.317 33.4 -86.3 -83.2 160.9 4.9 21.8 -10.3 31 86 A V - 0 0 57 1,-0.1 2,-1.5 -9,-0.1 -9,-0.2 -0.426 38.0-130.6 -62.5 135.0 4.8 22.4 -14.1 32 87 A R > - 0 0 0 -11,-2.3 3,-2.3 -2,-0.1 4,-0.2 -0.475 28.2-166.5 -91.7 67.7 7.9 20.9 -15.7 33 88 A N T 3 S+ 0 0 66 -2,-1.5 128,-0.1 1,-0.3 430,-0.1 -0.269 72.6 34.7 -56.4 136.4 9.0 23.9 -17.8 34 89 A G T 3> S+ 0 0 12 125,-0.1 4,-1.7 126,-0.1 128,-0.3 0.106 86.9 103.3 101.9 -19.7 11.6 22.8 -20.3 35 90 A T H <> S+ 0 0 0 -3,-2.3 4,-2.8 1,-0.2 5,-0.2 0.847 73.4 58.6 -68.9 -30.4 10.0 19.4 -20.9 36 91 A D H > S+ 0 0 75 -4,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.899 106.1 50.7 -64.6 -36.4 8.4 20.4 -24.3 37 92 A K H > S+ 0 0 93 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.912 110.5 48.8 -64.1 -43.7 11.9 21.2 -25.6 38 93 A D H X S+ 0 0 0 -4,-1.7 4,-3.0 2,-0.2 5,-0.2 0.929 111.7 49.3 -58.6 -48.0 13.2 17.8 -24.4 39 94 A A H X S+ 0 0 6 -4,-2.8 4,-2.4 2,-0.2 -2,-0.2 0.921 112.3 46.9 -64.1 -41.5 10.3 16.0 -26.1 40 95 A E H X S+ 0 0 155 -4,-2.5 4,-2.0 2,-0.2 -1,-0.2 0.916 113.7 48.8 -65.9 -42.6 10.8 17.9 -29.4 41 96 A A H X S+ 0 0 24 -4,-2.6 4,-2.8 1,-0.2 -2,-0.2 0.928 112.7 47.9 -57.6 -47.9 14.6 17.2 -29.2 42 97 A L H X S+ 0 0 0 -4,-3.0 4,-2.8 2,-0.2 5,-0.4 0.876 106.8 56.4 -65.5 -38.1 13.9 13.5 -28.5 43 98 A F H X S+ 0 0 88 -4,-2.4 4,-1.9 -5,-0.2 -1,-0.2 0.956 113.4 41.4 -56.6 -49.9 11.4 13.2 -31.3 44 99 A K H X S+ 0 0 137 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.915 117.1 45.8 -64.5 -46.8 14.1 14.4 -33.7 45 100 A a H X S+ 0 0 3 -4,-2.8 4,-0.9 1,-0.2 -2,-0.2 0.895 116.7 43.2 -72.9 -36.6 17.0 12.5 -32.4 46 101 A F H X>S+ 0 0 0 -4,-2.8 5,-1.9 -5,-0.2 4,-1.0 0.848 112.4 54.1 -73.7 -32.9 15.1 9.1 -32.0 47 102 A R H ><5S+ 0 0 110 -4,-1.9 3,-0.7 -5,-0.4 -2,-0.2 0.898 103.0 58.2 -64.1 -38.3 13.5 9.6 -35.5 48 103 A S H 3<5S+ 0 0 64 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.821 102.0 53.9 -61.7 -31.8 17.0 10.1 -36.9 49 104 A L H 3<5S- 0 0 15 -4,-0.9 -1,-0.3 -3,-0.3 -2,-0.2 0.771 128.2 -99.2 -72.3 -28.2 18.0 6.7 -35.7 50 105 A G T <<5S+ 0 0 26 -4,-1.0 -38,-0.6 -3,-0.7 -37,-0.5 0.399 72.4 145.6 124.2 3.3 15.0 5.2 -37.5 51 106 A F E < -c 13 0C 0 -5,-1.9 2,-1.2 -39,-0.2 -1,-0.3 -0.404 53.8-125.6 -72.2 145.7 12.4 4.8 -34.7 52 107 A D E -c 14 0C 68 -39,-2.7 -37,-2.1 -2,-0.1 2,-0.3 -0.770 41.7-160.9 -88.5 94.1 8.7 5.3 -35.4 53 108 A V E +c 15 0C 16 -2,-1.2 2,-0.4 -39,-0.2 -37,-0.2 -0.580 20.3 178.5 -86.7 138.2 8.2 7.9 -32.7 54 109 A I E -c 16 0C 67 -39,-2.2 -37,-2.6 -2,-0.3 2,-0.5 -0.998 15.5-149.1-132.5 137.6 4.9 9.0 -31.2 55 110 A V E -c 17 0C 43 -2,-0.4 2,-0.4 -39,-0.2 -37,-0.2 -0.906 8.6-168.4-109.2 130.8 4.6 11.6 -28.4 56 111 A Y E -c 18 0C 52 -39,-3.0 -37,-3.2 -2,-0.5 2,-0.4 -0.963 14.1-146.3-116.4 136.3 1.9 11.5 -25.7 57 112 A N E -c 19 0C 97 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.0 -0.825 62.1 -9.5-112.2 140.9 1.3 14.5 -23.4 58 113 A D S S- 0 0 47 -39,-2.3 2,-0.3 -2,-0.4 -1,-0.2 0.917 79.7-170.0 48.0 58.7 0.2 14.8 -19.8 59 114 A C - 0 0 6 -3,-0.3 39,-2.3 1,-0.1 40,-0.2 -0.610 18.4-128.7 -85.2 137.9 -0.7 11.2 -19.3 60 115 A S > - 0 0 27 -2,-0.3 4,-2.5 37,-0.3 5,-0.2 -0.316 33.0-104.5 -67.9 163.7 -2.6 9.9 -16.3 61 116 A C H > S+ 0 0 19 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.919 124.2 49.9 -55.7 -45.5 -1.1 6.9 -14.6 62 117 A A H > S+ 0 0 72 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.868 109.6 51.4 -63.7 -36.5 -3.8 4.6 -16.1 63 118 A K H > S+ 0 0 93 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.909 107.8 52.2 -67.2 -42.1 -3.1 6.1 -19.6 64 119 A M H X S+ 0 0 0 -4,-2.5 4,-2.0 2,-0.2 5,-0.2 0.940 112.6 45.1 -59.6 -45.5 0.7 5.4 -19.2 65 120 A Q H X S+ 0 0 37 -4,-2.2 4,-2.8 1,-0.2 5,-0.2 0.931 114.1 49.5 -64.6 -43.3 -0.0 1.8 -18.3 66 121 A D H X S+ 0 0 62 -4,-2.5 4,-3.0 1,-0.2 5,-0.3 0.911 108.9 52.3 -62.6 -43.5 -2.5 1.4 -21.1 67 122 A L H X S+ 0 0 16 -4,-3.0 4,-2.1 1,-0.2 -1,-0.2 0.923 114.8 41.3 -57.2 -45.9 -0.1 2.8 -23.7 68 123 A L H X S+ 0 0 0 -4,-2.0 4,-2.3 -5,-0.2 -2,-0.2 0.891 115.0 50.5 -74.1 -37.5 2.6 0.5 -22.7 69 124 A K H X S+ 0 0 90 -4,-2.8 4,-1.0 -5,-0.2 -2,-0.2 0.954 113.0 46.2 -63.4 -47.7 0.3 -2.5 -22.4 70 125 A K H >< S+ 0 0 107 -4,-3.0 3,-0.6 1,-0.2 4,-0.5 0.895 111.9 52.3 -60.6 -39.7 -1.2 -1.8 -25.8 71 126 A A H >< S+ 0 0 1 -4,-2.1 3,-1.2 -5,-0.3 -1,-0.2 0.904 106.4 52.7 -63.3 -41.0 2.3 -1.4 -27.3 72 127 A S H 3< S+ 0 0 10 -4,-2.3 -1,-0.2 1,-0.2 46,-0.2 0.716 106.8 55.2 -68.1 -18.2 3.4 -4.7 -25.9 73 128 A E T << S+ 0 0 113 -4,-1.0 -1,-0.2 -3,-0.6 -2,-0.2 0.482 87.3 98.5 -95.7 -4.8 0.4 -6.3 -27.6 74 129 A E S < S- 0 0 84 -3,-1.2 2,-0.8 -4,-0.5 44,-0.2 -0.366 88.8 -96.9 -72.3 162.4 1.2 -5.0 -31.0 75 130 A D + 0 0 107 1,-0.1 3,-0.3 -2,-0.1 -1,-0.1 -0.746 41.8 173.5 -85.5 108.9 3.0 -7.3 -33.5 76 131 A H > + 0 0 6 -2,-0.8 3,-2.2 1,-0.2 -1,-0.1 0.170 41.8 117.2 -99.7 16.9 6.8 -6.5 -33.4 77 132 A T T 3 S+ 0 0 69 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.850 81.3 41.7 -52.1 -37.0 7.8 -9.4 -35.7 78 133 A N T 3 S+ 0 0 70 -3,-0.3 -67,-2.2 -69,-0.1 2,-0.3 0.172 101.2 90.1-101.4 17.4 9.1 -6.9 -38.3 79 134 A A B < -b 11 0B 2 -3,-2.2 -67,-0.2 39,-0.2 -66,-0.2 -0.879 63.5-149.3-114.9 147.5 10.8 -4.6 -35.8 80 135 A A S S- 0 0 1 -69,-1.5 2,-0.3 -68,-0.5 -67,-0.2 0.724 74.2 -23.4 -84.9 -24.5 14.4 -4.8 -34.5 81 136 A C - 0 0 0 -69,-1.7 -67,-0.5 41,-0.2 2,-0.3 -0.930 57.2-117.0-167.0-175.1 13.7 -3.4 -31.1 82 137 A F E - e 0 124C 0 41,-1.7 43,-2.9 -2,-0.3 2,-0.4 -0.995 20.9-169.2-144.3 141.7 11.4 -1.2 -28.9 83 138 A A E -de 15 125C 0 -69,-2.3 -67,-2.2 -2,-0.3 2,-0.4 -0.986 5.4-175.7-132.9 146.4 12.1 2.1 -27.0 84 139 A C E -de 16 126C 0 41,-2.4 43,-2.6 -2,-0.4 2,-0.5 -0.997 6.7-163.4-138.8 133.6 10.2 4.1 -24.5 85 140 A I E -de 17 127C 3 -69,-3.0 -67,-2.9 -2,-0.4 2,-0.5 -0.979 5.9-161.7-118.7 127.5 11.2 7.5 -23.0 86 141 A L E -de 18 128C 2 41,-3.0 43,-3.0 -2,-0.5 2,-0.5 -0.943 6.9-175.8-111.9 126.4 9.6 8.8 -19.8 87 142 A L E +de 19 129C 1 -69,-2.4 -67,-2.5 -2,-0.5 2,-0.3 -0.959 38.5 92.2-121.7 109.8 9.7 12.5 -18.9 88 143 A S S S- 0 0 0 41,-2.4 43,-0.2 -2,-0.5 2,-0.2 -0.965 75.4 -63.0-168.2-177.8 8.2 13.4 -15.6 89 144 A H + 0 0 11 -2,-0.3 7,-2.8 7,-0.2 2,-0.3 -0.563 56.1 178.4 -74.0 156.5 8.5 13.9 -11.9 90 145 A G E +N 95 0D 8 375,-2.1 43,-0.3 5,-0.2 2,-0.3 -0.975 17.6 176.3-156.6 164.9 9.6 10.8 -10.0 91 146 A E E > -N 94 0D 65 3,-1.4 3,-3.2 -2,-0.3 41,-0.1 -0.947 62.4 -5.0-163.2 162.5 10.4 9.5 -6.5 92 147 A E T 3 S- 0 0 118 41,-0.5 59,-0.2 -2,-0.3 -2,-0.0 -0.270 127.1 -37.1 53.6-126.7 11.3 6.2 -5.0 93 148 A N T 3 S+ 0 0 125 57,-0.1 11,-1.8 2,-0.0 12,-0.5 -0.262 120.5 92.2-112.9 26.2 11.0 3.6 -7.8 94 149 A V E < -NO 91 103D 23 -3,-3.2 -3,-1.4 9,-0.2 2,-0.3 -0.809 60.1-142.4-126.9 169.0 7.9 5.3 -9.3 95 150 A I E -NO 90 102D 0 7,-2.4 7,-2.2 -2,-0.3 2,-0.4 -0.957 24.9-114.6-130.0 145.4 7.0 7.9 -11.9 96 151 A Y E - 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