==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER APOPTOSIS, HYDROLASE/HYDROLASE INHIBITOR20-MAR-13 4JR0 . COMPND 2 MOLECULE: PROCASPASE-3; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR N.D.THOMSEN,J.A.WELLS . 460 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18676.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 351 76.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 64 13.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 42 9.1 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 . 53 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 54 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 110 23.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 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 0 1 1 0 0 0 0 0 1 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 0 0 2 4 0 2 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 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 33 A A > 0 0 127 0, 0.0 3,-0.7 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -71.1 13.3 -17.9 4.5 2 34 A D T 3 + 0 0 97 1,-0.2 3,-0.0 3,-0.0 4,-0.0 0.244 360.0 85.8 -80.1 11.5 13.7 -14.3 3.6 3 35 A N T 3 S+ 0 0 43 1,-0.1 219,-2.8 218,-0.1 2,-0.4 0.698 85.6 43.7 -88.7 -20.8 10.1 -14.1 5.1 4 36 A S B < S-a 222 0A 42 -3,-0.7 219,-0.2 217,-0.2 -1,-0.1 -0.979 88.5-104.5-129.7 139.1 10.9 -13.7 8.8 5 37 A Y - 0 0 10 217,-2.6 2,-0.6 -2,-0.4 219,-0.3 -0.345 44.1-104.5 -56.3 136.4 13.5 -11.6 10.6 6 38 A K + 0 0 105 1,-0.1 3,-0.2 217,-0.1 -1,-0.1 -0.517 46.6 170.3 -60.4 111.3 16.5 -13.5 11.9 7 39 A M + 0 0 8 -2,-0.6 73,-0.1 1,-0.2 -1,-0.1 0.182 52.5 88.2-116.0 19.2 15.8 -13.8 15.6 8 40 A D + 0 0 69 218,-0.1 -1,-0.2 72,-0.1 4,-0.1 0.008 51.1 128.9-108.8 26.8 18.6 -16.3 16.6 9 41 A Y S S- 0 0 75 -3,-0.2 71,-0.1 2,-0.2 70,-0.1 -0.345 82.3 -95.7 -61.0 163.0 21.3 -13.8 17.2 10 42 A P S S+ 0 0 104 0, 0.0 2,-0.4 0, 0.0 69,-0.2 0.826 110.7 34.9 -53.2 -33.6 23.0 -14.4 20.6 11 43 A E E -b 79 0B 72 67,-2.3 69,-2.2 1,-0.1 -2,-0.2 -0.948 68.5-141.7-125.4 144.6 20.7 -11.8 22.2 12 44 A M E - 0 0 21 38,-0.8 69,-1.4 -2,-0.4 2,-0.2 0.898 61.3-114.0 -65.6 -38.0 17.1 -10.7 21.5 13 45 A G E -b 81 0B 1 37,-0.4 39,-2.3 67,-0.2 -1,-0.2 -0.760 36.8 -45.7 133.2 175.6 18.0 -7.1 22.1 14 46 A L E -bc 82 52B 0 67,-0.5 69,-2.3 -2,-0.2 2,-0.4 -0.557 34.3-159.9 -78.0 150.5 17.5 -4.2 24.4 15 47 A C E -bc 83 53B 0 37,-2.5 39,-2.4 -2,-0.2 2,-0.5 -0.912 12.2-165.0-127.1 105.1 14.1 -3.1 25.7 16 48 A I E -bc 84 54B 0 67,-2.8 69,-3.5 -2,-0.4 2,-0.6 -0.800 2.1-166.9 -93.2 122.0 14.3 0.5 26.8 17 49 A I E -bc 85 55B 0 37,-2.9 39,-2.9 -2,-0.5 2,-0.7 -0.948 4.9-165.6-112.7 116.9 11.3 1.5 29.0 18 50 A I E -bc 86 56B 3 67,-3.2 69,-2.6 -2,-0.6 2,-0.8 -0.903 9.4-172.6-103.8 111.2 11.0 5.3 29.6 19 51 A N E -bc 87 57B 2 37,-3.2 39,-2.2 -2,-0.7 2,-0.7 -0.853 3.3-175.4-110.9 95.5 8.5 5.6 32.5 20 52 A N + 0 0 1 67,-2.6 3,-0.1 -2,-0.8 76,-0.1 -0.833 21.5 147.2 -99.4 112.3 7.5 9.3 33.1 21 53 A K + 0 0 57 -2,-0.7 11,-2.1 1,-0.2 2,-0.5 0.778 58.1 52.3-107.4 -41.6 5.3 9.6 36.1 22 54 A N - 0 0 83 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.902 64.6-169.0-113.3 126.0 6.1 13.0 37.7 23 55 A F - 0 0 25 -2,-0.5 76,-0.2 6,-0.2 75,-0.1 -0.839 30.3-101.1-117.7 149.1 6.2 16.3 35.7 24 56 A H > > - 0 0 116 74,-2.7 3,-1.9 -2,-0.3 5,-0.6 -0.352 32.8-123.7 -62.3 142.3 7.4 19.8 36.6 25 57 A K G > 5S+ 0 0 192 1,-0.3 3,-1.5 2,-0.2 -1,-0.1 0.812 107.6 68.9 -61.1 -27.4 4.5 22.1 37.5 26 58 A S G 3 5S+ 0 0 94 1,-0.3 -1,-0.3 2,-0.1 73,-0.1 0.664 92.0 60.6 -64.9 -15.7 5.6 24.5 34.7 27 59 A T G < 5S- 0 0 28 -3,-1.9 -1,-0.3 71,-0.2 -2,-0.2 0.678 101.0-134.9 -82.0 -18.3 4.5 21.9 32.2 28 60 A G T < 5 + 0 0 65 -3,-1.5 2,-0.2 -4,-0.4 -3,-0.1 0.511 61.0 134.1 75.7 4.9 0.9 22.0 33.5 29 61 A M < - 0 0 52 -5,-0.6 -1,-0.3 69,-0.1 -6,-0.2 -0.618 48.2-136.0 -91.2 146.6 0.9 18.2 33.3 30 62 A T - 0 0 95 -2,-0.2 59,-0.1 1,-0.1 -6,-0.1 -0.549 33.6 -81.6-100.1 164.9 -0.4 16.0 36.1 31 63 A S - 0 0 54 -2,-0.2 2,-1.4 1,-0.1 -9,-0.2 -0.352 38.1-126.3 -68.6 144.8 1.2 12.8 37.6 32 64 A R > - 0 0 0 -11,-2.1 3,-2.2 -3,-0.1 4,-0.2 -0.530 27.7-164.3 -97.0 68.7 0.5 9.6 35.7 33 65 A S T 3 S+ 0 0 39 -2,-1.4 127,-0.1 1,-0.3 425,-0.1 -0.272 75.5 30.8 -50.9 131.3 -1.0 7.3 38.4 34 66 A G T >> S+ 0 0 8 125,-0.2 4,-1.4 126,-0.1 3,-0.6 0.117 86.2 107.3 103.2 -20.5 -0.9 3.7 37.2 35 67 A T H <> S+ 0 0 0 -3,-2.2 4,-2.4 1,-0.2 5,-0.2 0.838 72.9 58.3 -65.1 -30.4 2.2 4.1 35.1 36 68 A D H 3> S+ 0 0 73 -4,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.839 102.2 56.0 -66.6 -31.5 4.4 2.1 37.5 37 69 A V H <> S+ 0 0 60 -3,-0.6 4,-2.1 2,-0.2 -1,-0.2 0.914 109.2 46.7 -62.9 -43.5 2.0 -0.8 37.1 38 70 A D H X S+ 0 0 0 -4,-1.4 4,-2.8 2,-0.2 5,-0.2 0.929 111.5 50.7 -60.6 -47.5 2.7 -0.6 33.3 39 71 A A H X S+ 0 0 5 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.902 112.4 46.3 -61.8 -41.2 6.4 -0.3 33.8 40 72 A A H X S+ 0 0 61 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.902 112.7 49.4 -66.5 -43.3 6.5 -3.4 36.0 41 73 A N H X S+ 0 0 29 -4,-2.1 4,-2.6 1,-0.2 -2,-0.2 0.925 113.6 47.0 -64.0 -43.8 4.3 -5.4 33.7 42 74 A L H X S+ 0 0 0 -4,-2.8 4,-3.0 2,-0.2 5,-0.4 0.912 109.0 53.9 -63.1 -46.8 6.5 -4.5 30.7 43 75 A R H X S+ 0 0 150 -4,-2.3 4,-1.9 -5,-0.2 -1,-0.2 0.940 114.6 40.6 -55.3 -47.8 9.7 -5.3 32.5 44 76 A E H X S+ 0 0 78 -4,-2.1 4,-2.1 2,-0.2 -1,-0.2 0.898 115.2 51.4 -68.6 -39.4 8.5 -8.8 33.4 45 77 A T H X S+ 0 0 4 -4,-2.6 4,-1.0 1,-0.2 -2,-0.2 0.945 114.7 41.4 -64.1 -50.9 6.9 -9.4 30.0 46 78 A F H <>S+ 0 0 1 -4,-3.0 5,-2.7 1,-0.2 -1,-0.2 0.822 110.5 57.9 -68.8 -30.0 10.0 -8.5 28.0 47 79 A R H ><5S+ 0 0 150 -4,-1.9 3,-1.8 -5,-0.4 -1,-0.2 0.912 104.5 52.1 -62.1 -43.1 12.3 -10.3 30.5 48 80 A N H 3<5S+ 0 0 89 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.794 105.7 54.5 -64.7 -25.7 10.3 -13.5 29.8 49 81 A L T 3<5S- 0 0 24 -4,-1.0 -1,-0.3 -5,-0.1 -2,-0.2 0.386 122.8-110.9 -84.3 3.0 10.9 -12.8 26.0 50 82 A K T < 5 + 0 0 160 -3,-1.8 -38,-0.8 1,-0.3 -37,-0.4 0.701 67.0 147.4 71.5 26.3 14.6 -12.7 26.8 51 83 A Y < - 0 0 10 -5,-2.7 2,-0.9 -39,-0.2 -1,-0.3 -0.685 55.8-119.5 -81.7 144.9 15.1 -8.9 26.2 52 84 A E E -c 14 0B 87 -39,-2.3 -37,-2.5 -2,-0.3 2,-0.4 -0.777 39.8-153.8 -80.9 105.4 17.7 -7.0 28.3 53 85 A V E -c 15 0B 31 -2,-0.9 2,-0.5 -39,-0.2 -37,-0.2 -0.712 17.5-171.5 -92.0 132.9 15.3 -4.5 29.9 54 86 A R E -c 16 0B 59 -39,-2.4 -37,-2.9 -2,-0.4 2,-0.5 -0.979 9.3-158.9-120.0 116.7 16.4 -1.1 31.1 55 87 A N E -c 17 0B 44 -2,-0.5 2,-0.4 -39,-0.2 -37,-0.2 -0.844 9.6-175.0 -96.4 125.7 13.9 0.8 33.1 56 88 A K E -c 18 0B 77 -39,-2.9 -37,-3.2 -2,-0.5 2,-0.4 -0.979 8.9-155.0-120.3 135.3 14.4 4.6 33.2 57 89 A N E -c 19 0B 92 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.0 -0.899 59.4 -7.3-118.4 138.4 12.2 6.8 35.4 58 90 A D S S- 0 0 55 -39,-2.2 2,-0.4 -2,-0.4 -1,-0.2 0.917 74.6-177.7 54.6 59.5 11.2 10.5 35.2 59 91 A L - 0 0 20 -3,-0.2 39,-2.3 1,-0.1 40,-0.2 -0.747 22.4-129.6 -91.0 136.8 13.6 11.6 32.4 60 92 A T > - 0 0 33 -2,-0.4 4,-2.3 37,-0.3 5,-0.2 -0.229 35.1-101.7 -67.7 170.0 13.8 15.2 31.2 61 93 A R H > S+ 0 0 100 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.890 125.9 52.3 -65.4 -33.2 13.5 15.9 27.6 62 94 A E H > S+ 0 0 96 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.909 109.2 49.4 -65.2 -43.8 17.3 16.3 27.4 63 95 A E H > S+ 0 0 96 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.853 108.7 53.1 -64.0 -37.2 17.8 13.0 29.2 64 96 A I H X S+ 0 0 1 -4,-2.3 4,-2.3 2,-0.2 5,-0.2 0.954 111.9 44.7 -61.2 -49.4 15.4 11.2 26.8 65 97 A V H X S+ 0 0 11 -4,-2.0 4,-2.6 1,-0.2 -2,-0.2 0.937 115.8 46.7 -63.2 -45.0 17.3 12.5 23.8 66 98 A E H X S+ 0 0 86 -4,-2.5 4,-2.7 1,-0.2 -1,-0.2 0.876 110.6 52.6 -67.4 -38.2 20.7 11.7 25.3 67 99 A L H X S+ 0 0 26 -4,-2.5 4,-2.7 2,-0.2 -1,-0.2 0.940 112.8 44.4 -59.9 -47.5 19.6 8.2 26.4 68 100 A M H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.895 112.4 51.8 -68.4 -37.9 18.4 7.4 22.9 69 101 A R H X S+ 0 0 75 -4,-2.6 4,-0.9 -5,-0.2 -1,-0.2 0.953 112.8 46.1 -58.7 -49.6 21.6 8.9 21.3 70 102 A D H >< S+ 0 0 95 -4,-2.7 3,-1.0 1,-0.2 4,-0.4 0.924 111.9 49.3 -62.1 -45.2 23.7 6.7 23.6 71 103 A V H >< S+ 0 0 1 -4,-2.7 3,-1.3 1,-0.3 -1,-0.2 0.901 107.6 56.4 -61.9 -39.1 21.8 3.5 23.0 72 104 A S H 3< S+ 0 0 9 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.718 104.4 53.8 -65.0 -20.9 21.9 4.1 19.3 73 105 A K T << S+ 0 0 154 -3,-1.0 -1,-0.3 -4,-0.9 -2,-0.2 0.449 86.6 102.0 -96.2 -1.4 25.8 4.2 19.5 74 106 A E S < S- 0 0 54 -3,-1.3 2,-0.9 -4,-0.4 44,-0.2 -0.394 87.3-101.0 -70.5 160.5 26.1 0.9 21.2 75 107 A D + 0 0 112 1,-0.1 3,-0.3 -2,-0.1 -1,-0.1 -0.764 41.2 174.8 -85.4 106.4 27.2 -2.1 19.2 76 108 A H > + 0 0 0 -2,-0.9 3,-2.3 1,-0.2 -1,-0.1 0.188 41.1 118.7 -95.2 17.3 24.0 -4.1 18.5 77 109 A S T 3 S+ 0 0 61 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.818 78.3 43.0 -54.8 -37.3 25.8 -6.6 16.2 78 110 A K T 3 S+ 0 0 140 -3,-0.3 -67,-2.3 -69,-0.1 2,-0.4 0.260 100.0 93.7 -92.9 13.4 24.9 -9.6 18.4 79 111 A R E < -b 11 0B 30 -3,-2.3 -67,-0.2 39,-0.2 -66,-0.2 -0.857 61.2-153.1-114.1 140.4 21.3 -8.4 19.0 80 112 A S E S- 0 0 1 -69,-2.2 2,-0.3 -2,-0.4 -67,-0.2 0.773 72.1 -13.5 -78.4 -29.9 18.2 -9.4 16.9 81 113 A S E -b 13 0B 0 -69,-1.4 -67,-0.5 -70,-0.2 2,-0.4 -0.905 58.3-121.5-160.6 177.7 16.0 -6.4 17.5 82 114 A F E -bd 14 124B 0 41,-1.9 43,-2.9 -2,-0.3 2,-0.4 -0.994 19.6-169.5-142.7 134.1 15.5 -3.2 19.4 83 115 A V E -bd 15 125B 0 -69,-2.3 -67,-2.8 -2,-0.4 2,-0.4 -0.982 4.3-178.1-124.5 136.3 12.5 -2.3 21.5 84 116 A C E -bd 16 126B 0 41,-2.6 43,-2.9 -2,-0.4 2,-0.5 -0.993 7.1-165.2-133.4 125.5 11.7 1.1 23.1 85 117 A V E -bd 17 127B 0 -69,-3.5 -67,-3.2 -2,-0.4 2,-0.5 -0.960 3.5-162.6-114.6 127.7 8.6 1.7 25.2 86 118 A L E -bd 18 128B 2 41,-2.8 43,-3.0 -2,-0.5 2,-0.5 -0.940 8.7-179.5-112.8 122.4 7.5 5.3 26.0 87 119 A L E +bd 19 129B 1 -69,-2.6 -67,-2.6 -2,-0.5 2,-0.3 -0.956 40.5 89.7-120.8 107.7 5.0 5.9 28.8 88 120 A S S S- 0 0 2 41,-2.1 43,-0.2 -2,-0.5 2,-0.1 -0.967 78.8 -60.3-170.1-177.9 4.2 9.6 29.2 89 121 A H + 0 0 13 -2,-0.3 7,-2.6 7,-0.2 2,-0.3 -0.482 62.4 164.0 -72.6 158.3 1.9 12.4 28.2 90 122 A G E -M 95 0C 7 370,-1.7 43,-0.4 5,-0.2 2,-0.3 -0.981 32.4-153.2-164.5 171.7 1.9 13.2 24.5 91 123 A E E > -M 94 0C 88 3,-1.6 3,-2.5 -2,-0.3 43,-0.2 -0.826 64.0 -50.2-140.9 177.0 0.3 14.8 21.5 92 124 A E T 3 S- 0 0 56 41,-3.0 40,-0.1 1,-0.3 3,-0.1 -0.359 130.3 -2.9 -57.9 121.2 0.6 13.8 17.9 93 125 A G T 3 S+ 0 0 32 -2,-0.2 11,-2.9 1,-0.2 12,-0.5 0.486 119.1 97.6 79.3 5.5 4.3 13.3 17.1 94 126 A I E < -MN 91 103C 34 -3,-2.5 -3,-1.6 9,-0.3 2,-0.4 -0.975 47.6-172.2-134.3 137.1 5.3 14.4 20.6 95 127 A I E -MN 90 102C 3 7,-2.5 7,-2.8 -2,-0.4 2,-0.5 -0.965 29.8-120.1-122.5 141.8 6.2 12.6 23.9 96 128 A F E - 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