==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 29-MAY-12 4FEA . COMPND 2 MOLECULE: CASPASE-7; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR V.KABALEESWARAN . 366 10 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16498.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 267 73.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 66 18.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 20 5.5 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 . 2 0.5 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 . 31 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 42 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 89 24.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.4 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 1 0 1 0 0 0 1 2 1 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 0 1 2 1 3 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 . 1 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 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 1 0 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 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 57 A T 0 0 138 0, 0.0 4,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 6.4 -27.6 50.2 16.6 2 58 A Y + 0 0 138 167,-0.1 168,-1.7 2,-0.1 2,-0.3 0.545 360.0 34.7 -96.5 -8.3 -29.2 47.1 15.0 3 59 A Q B S-a 170 0A 112 166,-0.2 2,-0.3 168,-0.0 168,-0.2 -0.873 95.9 -88.2-132.1 170.4 -28.3 44.8 17.9 4 60 A Y - 0 0 15 166,-1.8 168,-0.2 -2,-0.3 94,-0.1 -0.594 50.2-102.5 -79.0 141.7 -28.0 45.1 21.7 5 61 A N + 0 0 103 92,-0.3 -1,-0.1 -2,-0.3 3,-0.0 -0.297 36.4 177.7 -64.0 145.0 -24.6 46.2 23.1 6 62 A M + 0 0 10 167,-0.0 2,-2.4 1,-0.0 -1,-0.1 0.339 41.5 116.3-134.5 3.2 -22.5 43.5 24.6 7 63 A N + 0 0 145 168,-0.1 2,-0.3 59,-0.1 -2,-0.1 -0.527 55.7 121.0 -72.4 77.5 -19.2 45.1 25.6 8 64 A F - 0 0 67 -2,-2.4 57,-0.1 1,-0.2 56,-0.1 -0.944 68.8-125.1-139.3 159.7 -19.9 44.4 29.3 9 65 A E S S+ 0 0 142 55,-0.6 -1,-0.2 -2,-0.3 56,-0.2 0.966 95.4 27.5 -65.2 -86.3 -18.3 42.5 32.1 10 66 A K E S-b 65 0B 65 54,-1.4 56,-1.0 1,-0.1 3,-0.1 -0.403 71.8-138.9 -73.7 150.9 -21.1 40.1 33.2 11 67 A L E - 0 0 6 25,-0.8 56,-2.3 1,-0.3 55,-2.3 0.976 66.2 -71.0 -66.2 -71.3 -23.7 38.9 30.7 12 68 A G E -bc 67 37B 0 24,-0.5 26,-2.5 54,-0.2 2,-0.5 -0.971 44.5 -85.5-173.4 174.2 -26.5 39.2 33.2 13 69 A K E -bc 68 38B 22 54,-0.6 56,-1.3 -2,-0.3 2,-0.5 -0.852 37.2-153.6 -99.2 123.9 -28.0 37.7 36.4 14 70 A C E -bc 69 39B 0 24,-2.9 26,-2.3 -2,-0.5 2,-0.4 -0.857 5.7-161.0-102.3 128.5 -30.4 34.8 35.9 15 71 A I E -bc 70 40B 4 54,-2.1 56,-3.2 -2,-0.5 2,-0.5 -0.893 3.4-167.5-109.0 132.1 -33.1 34.1 38.4 16 72 A I E -bc 71 41B 0 24,-2.5 26,-2.6 -2,-0.4 2,-0.5 -0.946 2.8-166.1-124.3 115.6 -34.9 30.8 38.7 17 73 A I E -bc 72 42B 2 54,-3.7 56,-0.7 -2,-0.5 2,-0.4 -0.848 9.3-177.7 -97.5 129.2 -38.0 30.3 40.7 18 74 A N E +bc 73 43B 10 24,-3.1 26,-1.1 -2,-0.5 2,-0.3 -0.740 5.6 178.5-135.6 85.9 -39.0 26.7 41.4 19 75 A N 0 0 41 54,-2.0 24,-0.0 -2,-0.4 -2,-0.0 -0.658 360.0 360.0 -81.1 141.8 -42.2 25.9 43.3 20 76 A K 0 0 196 -2,-0.3 -1,-0.1 55,-0.0 55,-0.0 -0.139 360.0 360.0-149.1 360.0 -42.9 22.1 43.7 21 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 22 91 A D > 0 0 94 0, 0.0 4,-1.6 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -14.8 -36.7 19.5 39.4 23 92 A K H > + 0 0 86 2,-0.2 4,-2.0 3,-0.1 5,-0.2 0.887 360.0 50.3 -73.7 -41.2 -35.2 18.1 36.2 24 93 A D H > S+ 0 0 22 2,-0.2 4,-2.9 1,-0.2 5,-0.2 0.930 111.0 48.8 -63.1 -47.3 -36.1 21.2 34.3 25 94 A A H > S+ 0 0 7 2,-0.2 4,-3.0 1,-0.2 -1,-0.2 0.950 112.7 46.5 -55.3 -55.3 -34.6 23.5 36.8 26 95 A E H X S+ 0 0 144 -4,-1.6 4,-1.7 1,-0.2 -1,-0.2 0.827 116.8 46.3 -56.9 -35.0 -31.3 21.5 37.0 27 96 A A H X S+ 0 0 35 -4,-2.0 4,-1.8 2,-0.2 -1,-0.2 0.817 112.2 49.0 -79.0 -35.6 -31.3 21.5 33.2 28 97 A L H X S+ 0 0 7 -4,-2.9 4,-1.6 2,-0.2 5,-0.3 0.868 108.9 55.6 -68.3 -39.2 -32.1 25.2 32.9 29 98 A F H >X S+ 0 0 90 -4,-3.0 4,-2.5 -5,-0.2 3,-0.5 0.974 110.3 42.7 -56.0 -58.7 -29.4 25.9 35.3 30 99 A K H 3X S+ 0 0 139 -4,-1.7 4,-1.2 1,-0.2 -1,-0.2 0.905 116.2 47.7 -54.8 -47.7 -26.6 24.2 33.4 31 100 A C H 3< S+ 0 0 1 -4,-1.8 -1,-0.2 2,-0.2 -2,-0.2 0.683 113.4 46.9 -75.7 -20.0 -27.7 25.5 30.0 32 101 A F H XX>S+ 0 0 5 -4,-1.6 3,-1.4 -3,-0.5 5,-1.2 0.816 111.6 48.7 -89.1 -35.9 -28.1 29.1 31.2 33 102 A R H ><5S+ 0 0 136 -4,-2.5 3,-0.6 -5,-0.3 -2,-0.2 0.765 101.5 70.4 -66.0 -23.2 -24.7 29.1 32.9 34 103 A S T 3<5S+ 0 0 50 -4,-1.2 -1,-0.3 -5,-0.3 -2,-0.2 0.429 98.8 46.6 -72.6 0.4 -23.7 27.6 29.5 35 104 A L T <45S- 0 0 33 -3,-1.4 -1,-0.2 104,-0.1 -2,-0.2 0.524 131.2 -92.8-109.5 -17.1 -24.3 31.1 28.1 36 105 A G T <<5 + 0 0 26 -3,-0.6 -25,-0.8 -4,-0.6 -24,-0.5 0.717 70.0 160.6 106.4 36.9 -22.4 32.9 30.8 37 106 A F E < -c 12 0B 3 -5,-1.2 2,-1.3 -26,-0.1 -1,-0.2 -0.689 47.5-131.0 -93.6 140.8 -25.2 33.6 33.2 38 107 A D E -c 13 0B 64 -26,-2.5 -24,-2.9 -2,-0.3 2,-0.4 -0.770 44.4-166.4 -80.8 94.5 -24.9 34.5 36.9 39 108 A V E -c 14 0B 23 -2,-1.3 2,-0.4 -26,-0.2 -24,-0.2 -0.712 19.2-179.4 -96.5 135.6 -27.6 31.9 37.8 40 109 A I E -c 15 0B 62 -26,-2.3 -24,-2.5 -2,-0.4 2,-0.3 -0.994 13.3-151.3-133.8 128.0 -29.4 31.7 41.2 41 110 A V E -c 16 0B 53 -2,-0.4 2,-0.4 -26,-0.2 -24,-0.2 -0.755 9.2-170.7-102.3 143.8 -32.1 29.0 42.0 42 111 A Y E -c 17 0B 67 -26,-2.6 -24,-3.1 -2,-0.3 3,-0.2 -0.994 4.7-172.6-135.4 129.2 -34.9 29.4 44.5 43 112 A N E +c 18 0B 79 -2,-0.4 -24,-0.2 -26,-0.2 3,-0.2 -0.629 62.2 18.5-111.8 172.1 -37.3 26.7 45.7 44 113 A D S S- 0 0 136 -26,-1.1 2,-1.0 1,-0.2 -25,-0.2 0.726 76.5-166.1 43.4 35.7 -40.5 26.5 47.8 45 114 A C - 0 0 9 -3,-0.2 2,-0.4 1,-0.1 -1,-0.2 -0.351 14.4-145.5 -64.3 96.1 -41.1 30.2 47.2 46 115 A S > - 0 0 76 -2,-1.0 3,-4.9 -3,-0.2 4,-0.2 -0.528 34.4-111.3 -56.0 116.5 -43.7 31.3 49.7 47 116 A C T 3> S+ 0 0 42 -2,-0.4 4,-0.7 1,-0.3 -1,-0.2 0.531 117.7 65.5 -39.3 -17.9 -45.4 33.9 47.4 48 117 A A H 3> S+ 0 0 80 2,-0.1 4,-1.6 1,-0.1 -1,-0.3 0.795 96.3 61.0 -70.8 -29.7 -44.1 36.7 49.7 49 118 A K H <> S+ 0 0 104 -3,-4.9 4,-4.0 1,-0.2 5,-0.3 0.985 94.5 56.0 -58.6 -65.7 -40.6 35.7 48.5 50 119 A M H > S+ 0 0 12 -4,-0.2 4,-1.9 1,-0.2 5,-0.2 0.765 108.6 51.9 -41.4 -39.4 -40.9 36.3 44.8 51 120 A Q H X S+ 0 0 58 -4,-0.7 4,-2.4 2,-0.2 -1,-0.2 0.995 118.9 30.8 -61.9 -67.4 -41.9 39.9 45.5 52 121 A D H X S+ 0 0 75 -4,-1.6 4,-2.0 1,-0.2 -2,-0.2 0.859 117.2 60.9 -61.6 -35.6 -39.1 40.9 47.8 53 122 A L H X S+ 0 0 23 -4,-4.0 4,-1.1 -5,-0.2 -1,-0.2 0.915 111.3 38.4 -57.5 -46.9 -36.7 38.5 46.0 54 123 A L H >X S+ 0 0 9 -4,-1.9 4,-1.8 -5,-0.3 3,-0.5 0.965 111.4 55.3 -67.8 -56.8 -37.3 40.4 42.7 55 124 A K H 3X S+ 0 0 67 -4,-2.4 4,-1.3 1,-0.3 -2,-0.2 0.813 103.3 58.9 -50.0 -36.9 -37.3 43.9 44.1 56 125 A K H >< S+ 0 0 121 -4,-2.0 3,-1.0 1,-0.2 4,-0.4 0.962 108.0 43.9 -54.7 -54.3 -33.9 43.3 45.7 57 126 A A H << S+ 0 0 1 -4,-1.1 3,-0.4 -3,-0.5 -1,-0.2 0.768 109.2 59.6 -62.6 -26.6 -32.4 42.5 42.3 58 127 A S H 3< S+ 0 0 8 -4,-1.8 -1,-0.3 1,-0.2 36,-0.2 0.774 107.6 44.9 -72.5 -26.5 -34.3 45.6 41.0 59 128 A E S << S+ 0 0 128 -4,-1.3 -1,-0.2 -3,-1.0 -2,-0.2 0.383 98.4 96.7 -99.1 2.1 -32.4 47.7 43.5 60 129 A E S S- 0 0 78 -3,-0.4 2,-0.5 -4,-0.4 34,-0.2 -0.224 82.5 -99.8 -77.8 176.9 -29.1 46.0 42.6 61 130 A D + 0 0 99 1,-0.1 3,-0.1 -2,-0.0 -2,-0.1 -0.898 37.7 167.6-107.1 127.3 -26.5 47.4 40.2 62 131 A H > + 0 0 3 -2,-0.5 3,-1.0 1,-0.1 -1,-0.1 -0.070 40.1 119.1-123.8 29.7 -26.3 46.1 36.7 63 132 A T T 3 S+ 0 0 82 1,-0.3 -1,-0.1 32,-0.0 -2,-0.0 0.896 84.9 39.8 -64.9 -40.0 -24.0 48.8 35.2 64 133 A N T 3 S+ 0 0 74 -3,-0.1 -54,-1.4 -56,-0.1 -55,-0.6 0.262 105.5 90.5 -92.9 10.9 -21.3 46.2 34.4 65 134 A A E < -b 10 0B 5 -3,-1.0 -54,-0.2 -56,-0.2 -53,-0.2 -0.799 63.3-154.9-103.7 150.9 -24.1 43.8 33.3 66 135 A A E - 0 0 7 -55,-2.3 2,-0.2 -56,-1.0 -54,-0.2 0.809 69.4 -18.3 -94.8 -35.3 -25.4 43.5 29.7 67 136 A C E -b 12 0B 4 -56,-2.3 -54,-0.6 31,-0.1 2,-0.3 -0.774 58.6-122.6-151.0-164.6 -28.9 42.1 30.4 68 137 A F E -bd 13 100B 1 31,-0.7 33,-2.5 -56,-0.2 2,-0.3 -0.910 18.0-170.2-158.8 129.1 -31.1 40.2 32.9 69 138 A A E -bd 14 101B 1 -56,-1.3 -54,-2.1 -2,-0.3 2,-0.3 -0.882 2.5-176.0-123.3 152.8 -33.1 37.0 32.8 70 139 A C E -bd 15 102B 5 31,-2.8 33,-3.2 -2,-0.3 2,-0.4 -0.996 6.5-161.3-144.8 147.7 -35.6 35.3 35.0 71 140 A I E -bd 16 103B 4 -56,-3.2 -54,-3.7 -2,-0.3 2,-0.4 -0.987 3.8-164.0-135.8 126.9 -37.4 31.9 35.0 72 141 A L E -bd 17 104B 35 31,-2.8 33,-1.3 -2,-0.4 2,-0.4 -0.856 3.7-173.4-110.3 144.3 -40.6 30.9 36.8 73 142 A L E +bd 18 105B 14 -56,-0.7 -54,-2.0 -2,-0.4 33,-0.2 -0.908 24.3 136.3-139.7 109.1 -41.9 27.3 37.4 74 143 A S 0 0 56 31,-1.8 -2,-0.0 -2,-0.4 30,-0.0 -0.499 360.0 360.0-132.5-161.4 -45.3 26.7 38.9 75 144 A H 0 0 107 31,-0.2 31,-0.1 32,-0.2 45,-0.0 -0.873 360.0 360.0-125.5 360.0 -48.5 24.5 38.7 76 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 77 156 A V 0 0 156 0, 0.0 -30,-0.0 0, 0.0 -3,-0.0 0.000 360.0 360.0 360.0 110.1 -50.1 32.1 43.8 78 157 A T - 0 0 32 -28,-0.0 5,-0.1 -30,-0.0 -30,-0.0 -0.926 360.0-113.3-150.6 123.3 -48.7 35.4 42.5 79 158 A P - 0 0 68 0, 0.0 4,-0.2 0, 0.0 0, 0.0 -0.161 23.3-132.4 -53.1 143.1 -50.0 37.9 39.9 80 159 A I S >> S+ 0 0 113 1,-0.2 3,-1.6 2,-0.2 4,-1.1 0.974 99.9 42.7 -64.4 -59.7 -47.9 38.2 36.7 81 160 A K H 3> S+ 0 0 66 1,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.806 101.2 68.7 -60.5 -36.1 -47.7 42.0 36.3 82 161 A D H 34 S+ 0 0 98 1,-0.2 -1,-0.3 2,-0.2 -2,-0.2 0.575 105.4 44.2 -64.7 -7.5 -47.0 42.6 40.0 83 162 A L H X4 S+ 0 0 11 -3,-1.6 3,-1.0 -4,-0.2 -1,-0.2 0.824 112.4 47.0 -98.9 -45.7 -43.6 41.0 39.6 84 163 A T H >< S+ 0 0 34 -4,-1.1 3,-1.8 1,-0.2 -2,-0.2 0.737 94.5 74.7 -72.0 -26.4 -42.4 42.5 36.3 85 164 A A G >< S+ 0 0 59 -4,-1.9 3,-1.0 1,-0.3 -1,-0.2 0.590 78.3 76.6 -69.0 -9.7 -43.2 46.1 37.2 86 165 A H G < S+ 0 0 41 -3,-1.0 -1,-0.3 1,-0.3 -2,-0.1 0.726 95.1 50.4 -68.1 -23.8 -40.2 46.3 39.5 87 166 A F G < S+ 0 0 0 -3,-1.8 -1,-0.3 -4,-0.1 24,-0.2 -0.216 85.4 139.4-109.7 39.3 -38.0 46.6 36.4 88 167 A R S <> S- 0 0 13 -3,-1.0 4,-0.9 22,-0.1 7,-0.2 0.179 71.3 -79.4 -65.8-168.1 -40.0 49.4 34.8 89 168 A G T 4 S+ 0 0 9 2,-0.1 3,-0.2 1,-0.1 6,-0.2 0.992 128.4 13.7 -59.2 -64.4 -38.5 52.4 33.0 90 169 A D T >4 S+ 0 0 136 1,-0.2 3,-0.7 3,-0.1 -1,-0.1 0.784 113.8 78.6 -84.2 -28.9 -37.6 54.5 36.0 91 170 A R T 34 S+ 0 0 52 1,-0.3 2,-0.3 -6,-0.1 -1,-0.2 0.785 112.6 17.9 -54.4 -35.1 -38.0 51.7 38.6 92 171 A C T >< + 0 0 3 -4,-0.9 3,-1.9 -3,-0.2 -1,-0.3 -0.720 69.5 178.2-138.2 87.5 -34.6 50.1 37.7 93 172 A K T < S+ 0 0 69 -3,-0.7 3,-0.4 1,-0.3 -2,-0.1 0.592 75.4 71.5 -70.9 -9.3 -32.6 52.7 35.8 94 173 A T T 3 S+ 0 0 44 1,-0.3 2,-0.4 -36,-0.2 -1,-0.3 0.602 95.5 58.0 -78.6 -12.0 -29.6 50.3 35.6 95 174 A L S < S+ 0 0 0 -3,-1.9 2,-0.4 -6,-0.2 -1,-0.3 -0.625 72.6 126.2-118.5 69.5 -31.6 48.4 33.0 96 175 A L S S+ 0 0 89 -3,-0.4 17,-0.1 -2,-0.4 -7,-0.0 -0.975 81.5 11.3-123.0 142.5 -32.4 51.0 30.3 97 176 A E S S+ 0 0 88 -2,-0.4 -92,-0.3 1,-0.2 -1,-0.1 0.673 114.2 107.0 58.6 18.3 -31.6 50.2 26.7 98 177 A K S S- 0 0 11 -94,-0.1 -1,-0.2 -3,-0.0 -31,-0.1 -0.984 73.4-118.2-127.5 137.1 -31.1 46.8 28.3 99 178 A P - 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