==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER APOPTOSIS, HYDROLASE 10-JAN-03 1NMQ . COMPND 2 MOLECULE: CASPASE-3; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR D.A.ERLANSON,J.LAM,C.WIESMANN,T.N.LUONG,R.L.SIMMONS, . 476 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19802.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 342 71.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 68 14.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 46 9.7 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 . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.8 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 . 47 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 48 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 111 23.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 0 2 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 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 . 2 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 . 4 2 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 34 A D 0 0 151 0, 0.0 4,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 51.1 13.2 59.4 19.3 2 35 A N + 0 0 54 232,-0.1 233,-2.9 2,-0.1 2,-0.3 0.617 360.0 57.2 -87.9 -13.4 9.7 58.1 18.6 3 36 A S B S-a 235 0A 53 231,-0.3 233,-0.2 1,-0.0 3,-0.1 -0.896 94.7 -97.1-119.5 149.1 10.7 57.4 15.0 4 37 A Y - 0 0 13 231,-2.7 2,-0.6 -2,-0.3 233,-0.2 -0.260 42.9-102.3 -58.9 142.7 13.5 55.3 13.5 5 38 A K + 0 0 107 1,-0.2 3,-0.2 74,-0.1 -1,-0.1 -0.588 48.1 168.3 -67.3 112.7 16.7 57.0 12.5 6 39 A M + 0 0 9 -2,-0.6 -1,-0.2 1,-0.1 73,-0.1 -0.010 52.1 87.1-117.8 25.1 16.3 57.2 8.7 7 40 A D + 0 0 86 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 0.006 51.8 127.8-116.2 26.8 19.2 59.6 7.9 8 41 A Y S S- 0 0 83 2,-0.2 71,-0.1 -3,-0.2 70,-0.1 -0.280 82.0 -95.2 -67.6 169.7 22.0 57.0 7.5 9 42 A P S S+ 0 0 103 0, 0.0 2,-0.4 0, 0.0 69,-0.1 0.796 110.8 35.7 -62.2 -26.1 23.9 57.4 4.2 10 43 A E E -b 78 0B 77 67,-1.6 69,-2.8 1,-0.1 -2,-0.2 -0.988 66.4-144.6-133.6 140.6 21.7 54.7 2.7 11 44 A M E - 0 0 19 38,-0.8 69,-2.3 -2,-0.4 2,-0.2 0.924 61.1-114.4 -61.4 -48.7 18.0 53.8 3.1 12 45 A G E -b 80 0B 2 37,-0.5 39,-2.9 67,-0.2 -1,-0.2 -0.788 34.5 -44.0 140.3 178.3 18.8 50.1 2.6 13 46 A L E -bc 81 51B 0 67,-0.6 69,-2.3 -2,-0.2 2,-0.3 -0.485 34.9-162.8 -77.1 151.0 18.5 47.0 0.5 14 47 A C E -bc 82 52B 0 37,-2.4 39,-1.9 67,-0.2 2,-0.6 -0.835 10.3-166.4-135.3 96.6 15.2 45.9 -1.1 15 48 A I E -bc 83 53B 0 67,-2.5 69,-3.6 -2,-0.3 2,-0.6 -0.755 0.9-167.0 -88.3 122.3 15.3 42.3 -2.1 16 49 A I E -bc 84 54B 0 37,-2.0 39,-3.0 -2,-0.6 2,-0.8 -0.937 4.4-165.8-113.4 112.2 12.5 41.2 -4.4 17 50 A I E -bc 85 55B 2 67,-2.9 69,-2.9 -2,-0.6 2,-0.8 -0.881 9.6-173.0 -98.2 110.6 12.2 37.4 -4.9 18 51 A N E -bc 86 56B 2 37,-3.4 39,-2.7 -2,-0.8 2,-0.7 -0.840 4.2-176.4-110.9 94.3 9.9 37.0 -7.9 19 52 A N + 0 0 0 67,-2.6 3,-0.1 -2,-0.8 37,-0.1 -0.827 20.6 147.8 -96.4 115.9 8.9 33.4 -8.5 20 53 A K + 0 0 62 -2,-0.7 11,-2.1 1,-0.3 2,-0.5 0.743 59.1 48.3-113.7 -42.0 6.8 33.0 -11.6 21 54 A N - 0 0 72 9,-0.2 -1,-0.3 10,-0.1 2,-0.2 -0.932 66.9-168.0-111.9 126.4 7.6 29.6 -13.1 22 55 A F - 0 0 23 -2,-0.5 2,-0.2 6,-0.4 76,-0.2 -0.686 32.4 -88.7-111.5 161.4 7.6 26.4 -11.0 23 56 A H >> - 0 0 76 74,-2.7 3,-2.7 -2,-0.2 4,-0.6 -0.465 30.2-129.7 -68.5 134.6 8.9 22.9 -11.6 24 57 A K G >4 S+ 0 0 160 1,-0.3 3,-1.9 2,-0.2 -1,-0.1 0.868 106.6 71.7 -49.0 -39.2 6.3 20.6 -13.1 25 58 A S G 34 S+ 0 0 100 1,-0.3 -1,-0.3 2,-0.1 73,-0.1 0.644 94.0 53.0 -54.6 -19.2 7.2 18.3 -10.3 26 59 A T G <4 S- 0 0 42 -3,-2.7 -1,-0.3 71,-0.2 -2,-0.2 0.655 102.1-130.1 -92.1 -19.3 5.4 20.6 -7.8 27 60 A G << + 0 0 70 -3,-1.9 2,-0.4 -4,-0.6 -3,-0.1 0.957 56.9 143.6 67.1 50.8 2.1 20.7 -9.6 28 61 A M - 0 0 40 -5,-0.5 -6,-0.4 69,-0.1 -1,-0.2 -0.986 46.6-124.8-131.0 134.8 2.0 24.5 -9.5 29 62 A T - 0 0 100 -2,-0.4 2,-0.1 1,-0.1 59,-0.1 -0.213 35.0 -96.5 -69.7 156.5 0.7 27.1 -12.0 30 63 A S - 0 0 61 -9,-0.1 2,-1.3 1,-0.1 -9,-0.2 -0.464 34.6-120.5 -69.7 147.9 2.7 29.9 -13.3 31 64 A R > - 0 0 3 -11,-2.1 3,-2.5 -2,-0.1 4,-0.3 -0.496 33.3-160.0 -92.7 66.6 2.1 33.2 -11.5 32 65 A S T 3 S+ 0 0 65 -2,-1.3 143,-0.1 1,-0.3 141,-0.1 -0.181 74.1 22.7 -45.9 130.5 0.8 35.2 -14.4 33 66 A G T >> S+ 0 0 15 140,-0.1 4,-1.5 141,-0.1 3,-0.9 0.136 84.1 113.4 98.0 -17.9 1.1 38.9 -13.7 34 67 A T H <> S+ 0 0 0 -3,-2.5 4,-2.7 1,-0.3 5,-0.1 0.785 70.9 64.0 -60.3 -25.6 3.8 38.7 -11.0 35 68 A D H 3> S+ 0 0 74 -4,-0.3 4,-2.9 2,-0.2 -1,-0.3 0.906 99.3 52.4 -64.1 -41.5 6.2 40.5 -13.3 36 69 A V H <> S+ 0 0 70 -3,-0.9 4,-2.4 1,-0.2 -1,-0.2 0.930 109.2 51.5 -59.2 -41.5 4.0 43.6 -13.2 37 70 A D H X S+ 0 0 1 -4,-1.5 4,-2.5 1,-0.2 -2,-0.2 0.965 111.0 47.1 -56.4 -51.8 4.2 43.2 -9.4 38 71 A A H X S+ 0 0 7 -4,-2.7 4,-2.5 1,-0.2 -2,-0.2 0.914 111.7 49.3 -57.5 -47.8 8.0 43.1 -9.6 39 72 A A H X S+ 0 0 63 -4,-2.9 4,-2.1 1,-0.2 -1,-0.2 0.885 111.4 49.7 -62.4 -39.7 8.3 46.0 -11.9 40 73 A N H X S+ 0 0 46 -4,-2.4 4,-2.8 -5,-0.2 5,-0.2 0.914 111.1 48.0 -67.1 -44.6 6.0 48.2 -9.7 41 74 A L H X S+ 0 0 0 -4,-2.5 4,-3.4 -5,-0.2 5,-0.3 0.928 110.8 52.9 -61.1 -43.5 7.9 47.4 -6.5 42 75 A R H X S+ 0 0 128 -4,-2.5 4,-2.0 -5,-0.2 -2,-0.2 0.954 114.1 41.0 -57.2 -50.6 11.2 48.1 -8.2 43 76 A E H X S+ 0 0 66 -4,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.924 116.8 48.9 -65.6 -44.5 10.1 51.5 -9.4 44 77 A T H X S+ 0 0 3 -4,-2.8 4,-0.8 1,-0.2 -2,-0.2 0.921 114.6 44.0 -62.4 -45.2 8.3 52.4 -6.2 45 78 A F H <>S+ 0 0 2 -4,-3.4 5,-2.2 1,-0.2 -1,-0.2 0.808 107.7 59.9 -75.2 -24.5 11.2 51.4 -4.0 46 79 A R H ><5S+ 0 0 128 -4,-2.0 3,-1.8 -5,-0.3 -1,-0.2 0.915 103.4 51.1 -64.2 -43.8 13.7 53.1 -6.2 47 80 A N H 3<5S+ 0 0 70 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.747 104.2 58.7 -66.8 -20.4 11.9 56.4 -5.6 48 81 A L T 3<5S- 0 0 20 -4,-0.8 -1,-0.3 -5,-0.1 -2,-0.2 0.476 121.2-110.0 -85.2 -2.1 12.1 55.7 -1.9 49 82 A K T < 5 + 0 0 152 -3,-1.8 -38,-0.8 1,-0.3 -37,-0.5 0.745 67.5 147.9 77.1 32.1 16.0 55.6 -2.3 50 83 A Y < - 0 0 13 -5,-2.2 2,-1.0 -39,-0.2 -1,-0.3 -0.721 55.2-118.6 -95.4 143.8 16.3 51.9 -1.7 51 84 A E E -c 13 0B 81 -39,-2.9 -37,-2.4 -2,-0.3 2,-0.5 -0.709 39.1-154.3 -78.9 108.3 19.0 49.7 -3.3 52 85 A V E +c 14 0B 28 -2,-1.0 2,-0.5 -39,-0.2 -37,-0.2 -0.748 20.3 178.7 -96.1 128.6 16.8 47.3 -5.3 53 86 A R E -c 15 0B 68 -39,-1.9 -37,-2.0 -2,-0.5 2,-0.3 -0.952 14.1-156.7-125.4 108.2 18.0 43.8 -6.3 54 87 A N E -c 16 0B 42 -2,-0.5 2,-0.4 -39,-0.2 -37,-0.2 -0.626 7.0-169.9 -85.8 143.2 15.5 41.6 -8.2 55 88 A K E -c 17 0B 89 -39,-3.0 -37,-3.4 -2,-0.3 2,-0.4 -0.965 7.9-155.7-134.9 119.5 15.7 37.8 -8.2 56 89 A N E -c 18 0B 97 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.1 -0.770 62.7 -10.4-102.5 136.8 13.6 35.7 -10.5 57 90 A D S S- 0 0 51 -39,-2.7 2,-0.3 -2,-0.4 -1,-0.2 0.944 76.5-176.2 49.0 69.0 12.5 32.1 -10.1 58 91 A L - 0 0 17 -3,-0.3 39,-2.4 1,-0.0 40,-0.2 -0.744 21.0-124.8 -98.2 145.8 14.6 31.0 -7.1 59 92 A T > - 0 0 26 -2,-0.3 4,-2.6 37,-0.3 5,-0.2 -0.418 32.4-103.3 -80.8 159.7 14.7 27.5 -5.7 60 93 A R H > S+ 0 0 95 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.927 128.2 46.3 -47.9 -44.9 14.0 26.8 -2.1 61 94 A E H > S+ 0 0 103 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.924 108.3 53.7 -64.4 -46.1 17.8 26.4 -1.8 62 95 A E H > S+ 0 0 84 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.852 109.4 50.5 -60.2 -30.9 18.6 29.6 -3.7 63 96 A I H X S+ 0 0 1 -4,-2.6 4,-2.6 2,-0.2 5,-0.3 0.964 109.8 47.1 -72.7 -50.1 16.3 31.5 -1.4 64 97 A V H X S+ 0 0 18 -4,-2.1 4,-2.5 -5,-0.2 -2,-0.2 0.923 116.0 48.3 -52.9 -45.2 17.8 30.3 1.8 65 98 A E H X S+ 0 0 111 -4,-2.8 4,-2.5 2,-0.2 -1,-0.2 0.903 109.0 51.3 -62.8 -44.3 21.2 31.0 0.2 66 99 A L H X S+ 0 0 22 -4,-2.4 4,-2.5 -5,-0.2 -1,-0.2 0.920 113.7 45.3 -61.8 -42.4 20.2 34.5 -0.9 67 100 A M H X S+ 0 0 0 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.885 110.0 52.8 -69.8 -42.5 19.0 35.4 2.6 68 101 A R H X S+ 0 0 110 -4,-2.5 4,-1.4 -5,-0.3 -2,-0.2 0.979 112.6 45.9 -55.3 -54.3 22.0 33.9 4.4 69 102 A D H >< S+ 0 0 89 -4,-2.5 3,-0.7 1,-0.2 4,-0.4 0.924 112.8 48.4 -58.1 -47.8 24.3 36.0 2.2 70 103 A V H >< S+ 0 0 2 -4,-2.5 3,-1.3 1,-0.3 -1,-0.2 0.882 108.8 53.2 -64.8 -34.4 22.3 39.2 2.5 71 104 A S H 3< S+ 0 0 10 -4,-2.5 -1,-0.3 1,-0.3 46,-0.2 0.787 104.5 59.5 -68.5 -21.7 22.2 38.8 6.3 72 105 A K T << S+ 0 0 152 -4,-1.4 -1,-0.3 -3,-0.7 -2,-0.2 0.510 85.8 101.7 -87.4 -0.7 25.9 38.4 6.2 73 106 A E S < S- 0 0 59 -3,-1.3 2,-0.9 -4,-0.4 44,-0.2 -0.301 84.6-105.0 -75.7 162.9 26.5 41.8 4.7 74 107 A D + 0 0 107 1,-0.1 3,-0.3 42,-0.1 -1,-0.1 -0.816 40.7 172.3 -89.1 105.9 27.6 44.9 6.6 75 108 A H > + 0 0 0 -2,-0.9 3,-3.0 1,-0.2 -1,-0.1 0.234 38.9 119.3 -98.1 13.2 24.5 46.9 6.8 76 109 A S T 3 S+ 0 0 63 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.827 77.8 45.1 -46.4 -40.9 26.1 49.5 9.2 77 110 A K T 3 S+ 0 0 133 -3,-0.3 -67,-1.6 -69,-0.1 2,-0.4 0.344 98.1 94.1 -90.0 9.0 25.5 52.3 6.8 78 111 A R E < -b 10 0B 31 -3,-3.0 -67,-0.2 39,-0.2 -66,-0.2 -0.827 60.5-153.2-108.5 138.8 21.9 51.3 6.0 79 112 A S E S- 0 0 0 -69,-2.8 2,-0.2 -2,-0.4 -67,-0.2 0.861 72.3 -16.0 -74.1 -34.2 18.8 52.6 7.7 80 113 A S E -b 12 0B 0 -69,-2.3 -67,-0.6 -70,-0.2 2,-0.3 -0.783 57.7-116.5-152.6-169.5 16.6 49.6 7.1 81 114 A F E -bd 13 123B 0 41,-1.4 43,-3.6 -2,-0.2 2,-0.4 -0.952 19.2-172.5-150.5 126.9 15.9 46.4 5.2 82 115 A V E +bd 14 124B 0 -69,-2.3 -67,-2.5 -2,-0.3 2,-0.4 -0.971 3.6 179.0-124.0 132.6 13.1 45.4 2.9 83 116 A C E -bd 15 125B 0 41,-2.4 43,-3.0 -2,-0.4 2,-0.5 -0.994 8.2-164.4-132.3 127.2 12.4 42.0 1.4 84 117 A V E -bd 16 126B 0 -69,-3.6 -67,-2.9 -2,-0.4 2,-0.6 -0.955 1.9-164.5-118.2 122.0 9.5 41.2 -0.9 85 118 A L E -bd 17 127B 2 41,-2.8 43,-2.6 -2,-0.5 2,-0.6 -0.913 7.5-179.7-108.7 114.7 8.4 37.6 -1.5 86 119 A L E +bd 18 128B 0 -69,-2.9 -67,-2.6 -2,-0.6 2,-0.3 -0.942 38.7 92.6-115.5 112.4 6.1 37.0 -4.5 87 120 A S S S- 0 0 4 41,-2.2 43,-0.2 -2,-0.6 2,-0.1 -0.959 77.3 -65.3-174.0 179.7 5.2 33.4 -4.9 88 121 A H + 0 0 35 -2,-0.3 7,-2.6 7,-0.2 2,-0.3 -0.461 62.1 159.7 -76.8 165.5 2.7 30.7 -4.0 89 122 A G E -M 94 0C 10 5,-0.2 43,-0.4 -2,-0.1 2,-0.3 -0.987 33.4-142.7-172.3 176.2 2.5 29.8 -0.4 90 123 A E E > -M 93 0C 96 3,-1.2 3,-2.9 -2,-0.3 42,-0.1 -0.826 62.7 -46.5-139.7 176.6 0.7 28.3 2.7 91 124 A E T 3 S- 0 0 80 1,-0.3 40,-0.1 -2,-0.3 3,-0.1 -0.300 131.0 -6.3 -53.0 123.1 0.4 29.4 6.3 92 125 A G T 3 S+ 0 0 33 1,-0.2 11,-2.5 10,-0.1 12,-0.5 0.534 120.8 102.5 68.1 9.2 4.0 30.2 7.4 93 126 A I E < -MN 90 102C 36 -3,-2.9 -3,-1.2 9,-0.2 2,-0.4 -0.937 46.9-172.9-129.9 144.1 5.3 28.9 4.1 94 127 A I E -MN 89 101C 2 7,-2.9 7,-3.7 -2,-0.4 2,-0.5 -0.989 27.0-124.7-130.7 142.0 6.6 30.5 0.8 95 128 A F E - 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