==== 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 4JR1 . COMPND 2 MOLECULE: PROCASPASE-7; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR N.D.THOMSEN,J.A.WELLS . 459 7 2 0 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18330.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 331 72.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 63 13.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 41 8.9 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 . 1 0.2 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 . 46 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 47 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 105 22.9 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 2 0 0 0 0 0 0 2 4 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 0 0 0 3 3 1 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 . 0 6 2 3 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 0 116 0, 0.0 3,-1.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -71.4 -4.3 -22.6 -5.5 2 57 A T T 3 + 0 0 98 1,-0.2 4,-0.1 218,-0.0 3,-0.0 0.409 360.0 58.7 -81.5 2.7 -7.5 -23.1 -3.5 3 58 A Y T 3 S+ 0 0 108 217,-0.1 218,-2.6 2,-0.1 2,-0.3 0.308 99.3 65.3-113.1 4.9 -5.5 -25.1 -0.9 4 59 A Q B < S-a 221 0A 81 -3,-1.1 218,-0.2 216,-0.2 2,-0.1 -0.956 90.3-102.9-126.5 147.4 -3.1 -22.4 -0.0 5 60 A Y - 0 0 12 216,-2.5 2,-0.5 -2,-0.3 218,-0.3 -0.455 44.3-104.8 -65.0 135.9 -3.6 -19.0 1.6 6 61 A N + 0 0 103 1,-0.2 -1,-0.1 -2,-0.1 -4,-0.0 -0.512 40.8 176.5 -64.1 115.7 -3.6 -16.1 -0.8 7 62 A M + 0 0 21 -2,-0.5 2,-1.9 1,-0.1 -1,-0.2 0.270 42.9 113.9-105.7 8.9 -0.2 -14.4 -0.3 8 63 A N + 0 0 142 72,-0.1 2,-0.3 71,-0.1 -1,-0.1 -0.505 46.1 121.8 -84.0 72.7 -0.6 -11.8 -3.0 9 64 A F S S- 0 0 62 -2,-1.9 70,-0.1 1,-0.1 69,-0.1 -0.838 76.6-106.2-127.0 166.9 -0.8 -8.7 -0.9 10 65 A E S S+ 0 0 154 -2,-0.3 2,-0.3 68,-0.2 69,-0.2 0.823 104.9 12.8 -62.2 -32.1 1.3 -5.5 -0.7 11 66 A K B S-b 79 0B 82 67,-1.7 69,-1.6 1,-0.1 70,-0.2 -0.986 70.1-124.9-145.6 153.7 2.9 -6.7 2.5 12 67 A L - 0 0 18 38,-0.6 69,-2.4 -2,-0.3 2,-0.2 0.888 65.9-108.3 -65.1 -40.5 3.1 -9.9 4.5 13 68 A G - 0 0 0 37,-0.5 39,-2.4 67,-0.2 2,-0.3 -0.760 37.4 -50.1 136.7 178.6 1.7 -8.3 7.6 14 69 A K E -c 52 0C 44 67,-0.5 69,-2.4 -2,-0.2 2,-0.5 -0.670 36.8-161.3 -90.6 140.2 2.6 -7.1 11.1 15 70 A C E -cd 53 83C 0 37,-2.0 39,-2.9 -2,-0.3 2,-0.6 -0.964 7.8-162.8-121.1 114.2 4.5 -9.2 13.6 16 71 A I E -cd 54 84C 3 67,-2.4 69,-3.1 -2,-0.5 2,-0.6 -0.850 1.5-164.8-101.9 121.9 4.2 -8.1 17.3 17 72 A I E -cd 55 85C 0 37,-3.5 39,-3.3 -2,-0.6 2,-0.8 -0.913 4.6-162.8-107.3 121.0 6.7 -9.4 19.8 18 73 A I E -cd 56 86C 1 67,-3.1 69,-2.8 -2,-0.6 2,-0.9 -0.886 9.8-170.2-101.7 105.9 6.0 -9.0 23.5 19 74 A N E -cd 57 87C 1 37,-3.7 39,-2.2 -2,-0.8 2,-0.7 -0.795 3.8-176.3-102.8 95.1 9.3 -9.5 25.4 20 75 A N + 0 0 1 67,-2.9 3,-0.1 -2,-0.9 37,-0.1 -0.814 22.7 143.7 -96.4 112.1 8.7 -9.7 29.1 21 76 A K + 0 0 45 -2,-0.7 11,-1.9 1,-0.3 2,-0.5 0.781 59.2 51.2-111.4 -49.7 11.9 -10.0 31.1 22 77 A N - 0 0 67 9,-0.2 2,-0.3 10,-0.1 -1,-0.3 -0.837 67.4-170.2-102.0 129.4 11.4 -8.1 34.3 23 78 A F - 0 0 24 -2,-0.5 76,-0.2 6,-0.3 75,-0.1 -0.860 27.8 -98.4-121.0 150.7 8.4 -8.8 36.5 24 79 A D >>> - 0 0 58 74,-3.2 3,-1.6 -2,-0.3 5,-0.6 -0.256 33.5-116.6 -63.0 152.2 6.9 -7.1 39.6 25 80 A K G >45S+ 0 0 206 1,-0.3 3,-1.0 2,-0.2 -1,-0.1 0.813 112.2 63.7 -59.7 -33.1 7.7 -8.6 43.0 26 81 A V G 345S+ 0 0 129 1,-0.2 -1,-0.3 2,-0.1 73,-0.1 0.607 92.3 64.3 -71.4 -12.1 4.1 -9.5 43.6 27 82 A T G <45S- 0 0 15 -3,-1.6 -1,-0.2 71,-0.2 -2,-0.2 0.778 95.4-140.2 -79.0 -28.4 4.1 -11.9 40.7 28 83 A G T <<5 + 0 0 66 -3,-1.0 2,-0.4 -4,-0.5 -3,-0.1 0.599 58.6 129.8 77.2 12.1 6.7 -14.1 42.4 29 84 A M < - 0 0 56 -5,-0.6 -1,-0.3 1,-0.1 -6,-0.3 -0.803 51.0-132.6-104.5 141.8 8.4 -14.6 39.1 30 85 A G - 0 0 47 -2,-0.4 2,-0.1 1,-0.2 59,-0.1 -0.230 37.6 -71.9 -86.0 174.8 12.2 -14.2 38.5 31 86 A V - 0 0 67 1,-0.1 2,-1.1 -9,-0.1 -9,-0.2 -0.418 38.3-136.1 -66.9 137.5 14.1 -12.4 35.8 32 87 A R > - 0 0 0 -11,-1.9 3,-1.5 -2,-0.1 4,-0.2 -0.617 26.6-168.3 -96.6 74.6 14.0 -14.0 32.4 33 88 A N T 3 + 0 0 66 -2,-1.1 138,-0.2 1,-0.2 139,-0.2 -0.386 69.2 31.4 -63.6 135.5 17.7 -13.7 31.4 34 89 A G T 3> S+ 0 0 5 135,-0.1 4,-1.1 136,-0.1 3,-0.2 0.232 84.9 105.4 102.2 -12.1 18.4 -14.5 27.8 35 90 A T H <> S+ 0 0 0 -3,-1.5 4,-2.4 1,-0.2 5,-0.1 0.724 72.3 63.1 -74.2 -21.5 15.0 -13.3 26.5 36 91 A D H > S+ 0 0 62 -4,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.880 102.9 49.0 -67.6 -38.3 16.6 -10.2 25.0 37 92 A K H > S+ 0 0 86 -3,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.818 110.5 52.4 -69.5 -30.8 18.7 -12.4 22.7 38 93 A D H X S+ 0 0 2 -4,-1.1 4,-3.0 2,-0.2 5,-0.2 0.940 109.6 47.6 -66.9 -48.5 15.5 -14.3 21.8 39 94 A A H X S+ 0 0 5 -4,-2.4 4,-1.8 1,-0.2 -2,-0.2 0.881 114.1 46.7 -61.3 -41.5 13.6 -11.0 20.9 40 95 A E H X S+ 0 0 132 -4,-2.1 4,-1.6 2,-0.2 -1,-0.2 0.898 114.6 46.7 -68.4 -41.6 16.6 -9.8 18.8 41 96 A A H X S+ 0 0 41 -4,-2.0 4,-2.4 1,-0.2 5,-0.2 0.904 113.4 48.7 -66.0 -42.5 16.9 -13.1 17.0 42 97 A L H X S+ 0 0 1 -4,-3.0 4,-1.4 1,-0.2 5,-0.2 0.836 107.0 57.6 -65.5 -34.0 13.2 -13.3 16.4 43 98 A F H X S+ 0 0 56 -4,-1.8 4,-1.4 -5,-0.2 -1,-0.2 0.908 111.6 41.6 -61.3 -42.5 13.3 -9.7 15.1 44 99 A K H X S+ 0 0 132 -4,-1.6 4,-1.6 2,-0.2 -2,-0.2 0.938 114.6 46.8 -73.4 -49.3 15.8 -10.7 12.5 45 100 A a H < S+ 0 0 3 -4,-2.4 4,-0.5 1,-0.2 -1,-0.2 0.710 116.2 46.4 -71.0 -19.4 14.4 -14.0 11.3 46 101 A F H X>S+ 0 0 2 -4,-1.4 5,-1.9 -5,-0.2 4,-0.9 0.768 107.3 55.0 -91.6 -30.0 10.9 -12.6 11.0 47 102 A R H <5S+ 0 0 107 -4,-1.4 3,-0.3 -5,-0.2 -2,-0.2 0.841 105.4 56.1 -65.1 -33.4 11.9 -9.4 9.2 48 103 A S T <5S+ 0 0 79 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.806 100.6 57.1 -69.2 -31.0 13.5 -11.8 6.6 49 104 A L T 45S- 0 0 10 -4,-0.5 -1,-0.2 -5,-0.1 -2,-0.2 0.797 127.8 -99.3 -67.9 -28.8 10.2 -13.5 6.1 50 105 A G T <5S+ 0 0 34 -4,-0.9 -38,-0.6 1,-0.3 -37,-0.5 0.344 76.5 140.5 123.2 -0.6 8.7 -10.2 5.2 51 106 A F < - 0 0 2 -5,-1.9 2,-1.0 -39,-0.2 -1,-0.3 -0.423 55.3-129.5 -72.6 145.2 7.0 -9.3 8.5 52 107 A D E -c 14 0C 66 -39,-2.4 -37,-2.0 -2,-0.1 2,-0.3 -0.823 37.2-152.9 -91.3 95.7 7.0 -5.8 9.8 53 108 A V E -c 15 0C 2 -2,-1.0 2,-0.4 -39,-0.2 -37,-0.2 -0.539 17.9-174.5 -83.8 131.8 8.3 -6.6 13.3 54 109 A I E -c 16 0C 61 -39,-2.9 -37,-3.5 -2,-0.3 2,-0.5 -0.990 10.1-154.4-123.2 131.6 7.5 -4.5 16.4 55 110 A V E -c 17 0C 48 -2,-0.4 2,-0.3 -39,-0.2 -37,-0.2 -0.916 9.9-175.0-114.6 124.6 9.0 -5.3 19.8 56 111 A Y E -c 18 0C 76 -39,-3.3 -37,-3.7 -2,-0.5 2,-0.4 -0.890 12.6-150.3-112.3 147.6 7.5 -4.3 23.2 57 112 A N E -c 19 0C 93 -2,-0.3 -37,-0.2 -39,-0.2 -39,-0.0 -0.943 62.1 -6.7-125.4 140.1 9.3 -4.9 26.5 58 113 A D S S- 0 0 46 -39,-2.2 2,-0.3 -2,-0.4 -1,-0.2 0.915 78.5-174.5 49.0 59.0 8.1 -5.6 30.1 59 114 A C - 0 0 5 -3,-0.2 39,-2.2 1,-0.1 -1,-0.2 -0.664 19.8-133.6 -90.2 136.5 4.4 -5.2 29.4 60 115 A S > - 0 0 38 -2,-0.3 4,-2.4 37,-0.3 5,-0.2 -0.290 34.3-101.7 -72.3 169.4 1.7 -5.2 32.0 61 116 A C H > S+ 0 0 18 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.892 125.3 48.4 -62.9 -40.7 -1.5 -7.3 31.4 62 117 A A H > S+ 0 0 71 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.865 111.1 51.9 -66.2 -36.7 -3.5 -4.2 30.5 63 118 A K H > S+ 0 0 89 2,-0.2 4,-2.4 1,-0.2 5,-0.3 0.905 109.1 49.2 -65.2 -43.6 -0.6 -3.1 28.2 64 119 A M H X S+ 0 0 1 -4,-2.4 4,-1.3 1,-0.2 -2,-0.2 0.894 113.9 46.0 -63.3 -41.8 -0.6 -6.5 26.4 65 120 A Q H X S+ 0 0 37 -4,-2.0 4,-1.7 -5,-0.2 -2,-0.2 0.880 113.6 49.7 -68.2 -39.3 -4.4 -6.4 25.9 66 121 A D H X S+ 0 0 69 -4,-2.2 4,-2.8 2,-0.2 5,-0.2 0.942 110.4 46.2 -67.6 -50.3 -4.4 -2.8 24.7 67 122 A L H X S+ 0 0 10 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.829 115.0 47.7 -66.2 -33.0 -1.6 -3.0 22.1 68 123 A L H X S+ 0 0 0 -4,-1.3 4,-1.6 -5,-0.3 -1,-0.2 0.839 112.3 49.7 -74.4 -34.6 -3.1 -6.2 20.6 69 124 A K H X S+ 0 0 86 -4,-1.7 4,-0.7 2,-0.2 -2,-0.2 0.907 111.9 48.2 -67.6 -42.8 -6.6 -4.6 20.6 70 125 A K H >< S+ 0 0 103 -4,-2.8 3,-0.6 1,-0.2 -2,-0.2 0.892 111.1 51.3 -62.4 -40.9 -5.2 -1.5 18.9 71 126 A A H >< S+ 0 0 1 -4,-1.8 3,-1.0 1,-0.2 -1,-0.2 0.834 106.4 53.5 -66.4 -34.2 -3.4 -3.8 16.4 72 127 A S H 3< S+ 0 0 8 -4,-1.6 46,-0.3 1,-0.2 -1,-0.2 0.659 105.8 55.5 -74.6 -15.9 -6.6 -5.7 15.6 73 128 A E T << S+ 0 0 113 -4,-0.7 -1,-0.2 -3,-0.6 -2,-0.2 0.393 88.5 100.4 -97.3 0.4 -8.2 -2.4 14.9 74 129 A E S < S- 0 0 80 -3,-1.0 2,-0.9 -4,-0.2 44,-0.2 -0.376 89.1 -95.4 -77.0 165.1 -5.6 -1.4 12.3 75 130 A D + 0 0 117 1,-0.1 3,-0.3 -2,-0.1 -1,-0.1 -0.745 44.3 169.9 -89.0 105.5 -6.3 -1.8 8.6 76 131 A H > + 0 0 6 -2,-0.9 3,-1.5 1,-0.2 -1,-0.1 0.040 40.9 116.4-101.2 24.3 -5.0 -5.2 7.5 77 132 A T T 3 S+ 0 0 70 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.913 81.7 39.3 -59.1 -46.4 -6.6 -5.1 4.0 78 133 A N T 3 S+ 0 0 68 -3,-0.3 -67,-1.7 -69,-0.1 2,-0.4 0.087 102.0 95.8 -94.0 23.4 -3.4 -5.0 2.1 79 134 A A B < -b 11 0B 1 -3,-1.5 -67,-0.2 39,-0.2 -66,-0.2 -0.899 63.0-150.4-114.3 145.5 -1.7 -7.5 4.5 80 135 A A S S- 0 0 1 -69,-1.6 2,-0.3 -2,-0.4 -67,-0.2 0.857 71.9 -24.8 -80.7 -37.6 -1.5 -11.3 3.9 81 136 A C - 0 0 0 -69,-2.4 -67,-0.5 -70,-0.2 2,-0.3 -0.915 57.0-114.4-159.9-177.9 -1.5 -12.3 7.6 82 137 A F E - e 0 124C 0 41,-2.1 43,-3.0 -2,-0.3 2,-0.3 -0.982 21.2-168.5-133.6 146.8 -0.7 -11.4 11.2 83 138 A A E -de 15 125C 0 -69,-2.4 -67,-2.4 -2,-0.3 2,-0.4 -0.990 4.4-174.6-136.3 144.9 1.8 -12.8 13.7 84 139 A C E -de 16 126C 0 41,-2.3 43,-2.9 -2,-0.3 2,-0.5 -0.990 6.2-162.9-140.5 130.9 2.3 -12.4 17.4 85 140 A I E -de 17 127C 3 -69,-3.1 -67,-3.1 -2,-0.4 2,-0.6 -0.957 4.6-161.8-118.0 126.5 5.2 -13.7 19.6 86 141 A L E +de 18 128C 2 41,-3.3 43,-3.1 -2,-0.5 2,-0.6 -0.925 8.9 179.9-112.5 119.9 4.9 -13.9 23.4 87 142 A L E +de 19 129C 1 -69,-2.8 -67,-2.9 -2,-0.6 2,-0.3 -0.910 40.9 88.2-119.6 103.1 8.1 -14.3 25.5 88 143 A S S S- 0 0 1 41,-1.9 43,-0.2 -2,-0.6 2,-0.1 -0.931 77.1 -61.3-167.4-175.7 7.3 -14.5 29.2 89 144 A H - 0 0 14 -2,-0.3 7,-2.7 7,-0.2 2,-0.3 -0.436 55.9-176.0 -76.4 164.0 6.5 -16.7 32.2 90 145 A G E -N 95 0D 7 370,-1.4 43,-0.6 5,-0.2 5,-0.2 -0.984 23.4-172.0-164.1 151.1 3.3 -18.8 32.0 91 146 A E E > -N 94 0D 78 3,-1.1 3,-1.1 -2,-0.3 2,-0.2 -0.553 61.8 -35.2-124.6-165.2 0.9 -21.2 33.7 92 147 A E T 3 S- 0 0 104 1,-0.3 41,-0.1 -2,-0.2 -1,-0.1 -0.371 125.0 -18.3 -63.5 124.4 -2.1 -23.1 32.5 93 148 A N T 3 S+ 0 0 114 39,-0.2 11,-2.3 -2,-0.2 12,-0.5 0.447 122.8 92.4 62.6 1.7 -4.1 -21.1 29.8 94 149 A V E < -NO 91 103D 28 -3,-1.1 -3,-1.1 9,-0.3 2,-0.3 -0.909 59.1-150.8-129.1 153.5 -2.4 -17.9 31.0 95 150 A I E -NO 90 102D 1 7,-2.5 7,-2.2 -2,-0.3 2,-0.5 -0.903 28.5-113.5-117.1 149.8 0.6 -15.7 30.2 96 151 A Y E - 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