==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 05-NOV-12 4HVA . COMPND 2 MOLECULE: CASPASE-6; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.M.MURRAY,M.STEFFEK . 487 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19435.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 342 70.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 64 13.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 50 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 0.8 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 . 39 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 54 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 104 21.4 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 1 1 0 0 0 0 0 1 4 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 0 0 0 4 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 PARALLEL BRIDGES PER LADDER . 2 8 3 2 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 . 2 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 31 A F 0 0 108 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 127.1 13.6 11.8 17.1 2 32 A D > - 0 0 85 1,-0.1 3,-2.1 440,-0.0 0, 0.0 -0.872 360.0-164.5-121.0 104.0 12.6 10.4 13.7 3 33 A P T 3 S+ 0 0 39 0, 0.0 -1,-0.1 0, 0.0 439,-0.0 0.736 92.2 52.0 -58.6 -21.7 9.1 9.0 13.2 4 34 A A T 3 S+ 0 0 54 228,-0.1 228,-0.0 2,-0.1 229,-0.0 0.350 78.1 143.5 -95.1 8.2 10.1 7.3 9.9 5 35 A E < - 0 0 56 -3,-2.1 228,-2.3 226,-0.1 2,-0.3 -0.224 30.1-164.9 -62.0 139.5 13.1 5.5 11.3 6 36 A K B -a 233 0A 98 226,-0.2 228,-0.2 228,-0.0 2,-0.1 -0.809 28.1 -97.2-119.0 156.4 13.7 2.0 9.9 7 37 A Y - 0 0 9 226,-2.7 2,-0.6 -2,-0.3 228,-0.2 -0.461 47.9-105.4 -63.1 143.3 15.9 -0.9 11.1 8 38 A K + 0 0 121 1,-0.1 3,-0.2 -2,-0.1 -1,-0.1 -0.633 45.7 171.8 -74.8 114.3 19.3 -0.9 9.2 9 39 A M + 0 0 33 -2,-0.6 -1,-0.1 1,-0.1 73,-0.1 -0.200 45.8 101.9-121.0 39.5 18.9 -3.8 6.8 10 40 A D + 0 0 122 71,-0.1 -1,-0.1 229,-0.1 2,-0.1 -0.113 46.2 128.8-118.6 31.8 22.0 -3.2 4.8 11 41 A H S S- 0 0 51 2,-0.2 71,-0.1 -3,-0.2 70,-0.1 -0.375 75.4-101.3 -76.1 168.4 24.2 -5.9 6.3 12 42 A R S S+ 0 0 198 -2,-0.1 2,-0.4 69,-0.1 69,-0.2 0.824 107.1 32.6 -59.6 -33.8 26.1 -8.4 4.1 13 43 A R B -b 81 0B 68 67,-2.4 69,-1.5 1,-0.1 -2,-0.2 -0.952 67.9-140.8-125.2 148.0 23.5 -11.1 4.8 14 44 A R - 0 0 6 38,-0.6 69,-1.7 -2,-0.4 68,-0.3 0.922 59.8-121.6 -63.2 -44.7 19.8 -11.0 5.5 15 45 A G - 0 0 1 37,-0.5 39,-2.9 67,-0.2 2,-0.3 -0.728 31.6 -45.5 128.0 177.6 20.2 -13.7 8.1 16 46 A I E -c 54 0C 11 67,-0.4 69,-2.4 -2,-0.2 2,-0.5 -0.657 33.7-162.3 -88.1 140.2 19.1 -17.1 9.0 17 47 A A E -cd 55 85C 0 37,-2.5 39,-2.5 -2,-0.3 2,-0.4 -0.951 13.2-160.8-117.1 109.3 15.5 -18.4 8.9 18 48 A L E -cd 56 86C 0 67,-2.8 69,-3.6 -2,-0.5 2,-0.5 -0.756 3.9-165.9 -86.7 131.7 15.1 -21.6 11.0 19 49 A I E -cd 57 87C 0 37,-2.8 39,-2.7 -2,-0.4 2,-0.7 -0.972 6.4-165.1-119.1 118.5 12.0 -23.8 10.3 20 50 A F E -cd 58 88C 0 67,-3.3 69,-3.0 -2,-0.5 2,-0.6 -0.899 13.9-167.9-100.0 110.4 11.0 -26.5 12.8 21 51 A N E -cd 59 89C 0 37,-3.3 39,-2.8 -2,-0.7 2,-0.6 -0.896 6.2-170.2-109.9 116.7 8.6 -28.8 10.9 22 52 A H + 0 0 0 67,-2.2 3,-0.1 -2,-0.6 37,-0.1 -0.916 19.3 157.1-116.5 111.5 6.6 -31.3 12.9 23 53 A E + 0 0 32 -2,-0.6 11,-3.1 1,-0.3 2,-0.3 0.777 66.7 10.3-102.0 -37.4 4.6 -33.9 11.0 24 54 A R - 0 0 100 9,-0.2 2,-0.3 10,-0.1 -1,-0.3 -0.933 65.1-144.6-145.8 168.5 4.2 -36.8 13.5 25 55 A F - 0 0 18 6,-0.4 76,-0.2 -2,-0.3 75,-0.1 -0.936 34.4 -78.2-141.8 156.9 4.7 -37.5 17.2 26 56 A F > - 0 0 82 74,-2.9 3,-1.6 -2,-0.3 4,-0.4 -0.225 49.0-121.6 -54.1 138.1 5.8 -40.1 19.7 27 57 A W G > S+ 0 0 183 1,-0.3 3,-1.9 2,-0.2 -1,-0.1 0.807 106.6 65.0 -57.9 -35.6 2.8 -42.4 20.1 28 58 A H G 3 S+ 0 0 124 1,-0.3 -1,-0.3 2,-0.1 -2,-0.1 0.749 93.1 62.2 -62.4 -25.6 2.5 -41.8 23.9 29 59 A L G < S- 0 0 42 -3,-1.6 -1,-0.3 71,-0.2 -2,-0.2 0.717 95.7-145.5 -66.1 -22.8 1.7 -38.1 23.2 30 60 A T < + 0 0 121 -3,-1.9 -3,-0.1 -4,-0.4 -2,-0.1 0.917 44.2 148.1 46.4 53.0 -1.5 -39.3 21.4 31 61 A L - 0 0 48 -5,-0.4 -6,-0.4 -6,-0.1 -1,-0.2 -0.927 45.7-120.0-110.2 139.3 -1.3 -36.4 18.9 32 62 A P - 0 0 84 0, 0.0 59,-0.1 0, 0.0 2,-0.0 -0.340 36.2 -89.4 -73.8 157.9 -2.5 -36.9 15.3 33 63 A E - 0 0 90 1,-0.1 2,-0.7 -9,-0.1 -9,-0.2 -0.306 32.9-128.7 -60.8 149.1 -0.3 -36.5 12.2 34 64 A R > - 0 0 1 -11,-3.1 3,-2.0 -3,-0.1 4,-0.3 -0.533 29.5-173.8-105.5 64.1 -0.1 -33.0 10.7 35 65 A R T 3 S+ 0 0 137 -2,-0.7 136,-0.1 1,-0.3 138,-0.1 -0.319 71.7 36.6 -56.5 139.6 -0.9 -33.6 7.0 36 66 A G T 3> S+ 0 0 12 134,-0.1 4,-1.4 135,-0.1 138,-0.3 0.202 84.6 104.5 98.3 -14.8 -0.4 -30.4 5.1 37 67 A T H <> S+ 0 0 2 -3,-2.0 4,-2.8 1,-0.2 5,-0.2 0.839 73.5 59.9 -73.3 -29.5 2.6 -29.2 7.1 38 68 A C H > S+ 0 0 42 -4,-0.3 4,-3.0 1,-0.2 5,-0.2 0.916 103.0 52.4 -63.7 -38.7 5.0 -30.1 4.3 39 69 A A H > S+ 0 0 37 132,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.902 110.6 48.8 -54.3 -48.1 3.2 -27.7 2.0 40 70 A D H X S+ 0 0 0 -4,-1.4 4,-2.4 2,-0.2 5,-0.2 0.944 112.3 47.3 -60.1 -52.2 3.6 -25.0 4.7 41 71 A R H X S+ 0 0 46 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.930 114.0 46.6 -57.4 -46.5 7.3 -25.7 5.1 42 72 A D H X S+ 0 0 88 -4,-3.0 4,-2.3 1,-0.2 -1,-0.2 0.913 111.8 51.1 -63.7 -41.4 8.0 -25.7 1.4 43 73 A N H X S+ 0 0 42 -4,-2.3 4,-2.4 -5,-0.2 -1,-0.2 0.897 112.4 45.8 -59.6 -49.7 6.0 -22.5 0.9 44 74 A L H X S+ 0 0 0 -4,-2.4 4,-3.0 2,-0.2 5,-0.4 0.891 109.1 56.4 -59.0 -45.1 7.9 -20.7 3.7 45 75 A T H X S+ 0 0 43 -4,-2.4 4,-2.4 -5,-0.2 -2,-0.2 0.959 111.4 44.3 -55.2 -48.7 11.3 -22.0 2.3 46 76 A R H X S+ 0 0 131 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.934 116.7 42.7 -62.4 -48.5 10.4 -20.4 -1.0 47 77 A R H X S+ 0 0 44 -4,-2.4 4,-0.8 2,-0.2 -2,-0.2 0.917 117.1 46.8 -65.9 -48.4 9.2 -17.0 0.3 48 78 A F H ><>S+ 0 0 1 -4,-3.0 5,-1.9 1,-0.2 3,-0.6 0.896 111.4 51.0 -62.2 -41.6 11.9 -16.6 2.9 49 79 A S H ><5S+ 0 0 56 -4,-2.4 3,-1.7 -5,-0.4 -1,-0.2 0.885 106.3 56.2 -58.2 -42.2 14.6 -17.6 0.4 50 80 A D H 3<5S+ 0 0 112 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.705 103.5 55.4 -63.6 -21.9 13.2 -15.0 -2.1 51 81 A L T <<5S- 0 0 14 -4,-0.8 -1,-0.3 -3,-0.6 -2,-0.2 0.304 127.5 -96.8 -95.3 7.8 13.7 -12.4 0.6 52 82 A G T < 5S+ 0 0 45 -3,-1.7 -38,-0.6 1,-0.3 -37,-0.5 0.314 75.6 142.7 102.4 -7.2 17.4 -13.2 1.1 53 83 A F < - 0 0 8 -5,-1.9 2,-0.9 -39,-0.2 -1,-0.3 -0.295 53.7-129.6 -70.4 149.3 17.2 -15.5 4.1 54 84 A E E -c 16 0C 94 -39,-2.9 -37,-2.5 2,-0.0 2,-0.5 -0.874 34.9-151.4 -94.1 105.2 19.4 -18.6 4.5 55 85 A V E -c 17 0C 31 -2,-0.9 2,-0.5 -39,-0.2 -37,-0.2 -0.687 18.1-176.6 -87.6 125.2 16.7 -21.1 5.3 56 86 A K E -c 18 0C 63 -39,-2.5 -37,-2.8 -2,-0.5 2,-0.4 -0.966 8.5-165.5-119.4 118.2 17.4 -24.1 7.5 57 87 A C E -c 19 0C 46 -2,-0.5 2,-0.4 -39,-0.2 -37,-0.2 -0.848 8.2-172.8-105.0 142.8 14.7 -26.7 8.0 58 88 A F E -c 20 0C 48 -39,-2.7 -37,-3.3 -2,-0.4 2,-0.5 -0.998 12.3-151.2-130.1 131.0 14.5 -29.5 10.6 59 89 A N E -c 21 0C 64 -2,-0.4 -37,-0.2 -39,-0.2 -39,-0.1 -0.896 66.2 -19.1-109.3 125.5 11.8 -32.1 10.6 60 90 A D S S+ 0 0 30 -39,-2.8 -1,-0.2 -2,-0.5 2,-0.1 0.808 76.6 177.6 53.6 40.2 10.4 -33.9 13.7 61 91 A L - 0 0 29 -3,-0.2 39,-2.8 -40,-0.2 -1,-0.2 -0.478 31.2-116.3 -63.3 144.9 13.3 -33.2 16.0 62 92 A K > - 0 0 102 37,-0.2 4,-2.7 38,-0.2 5,-0.2 -0.423 35.5-102.1 -68.7 159.7 13.0 -34.5 19.6 63 93 A A H > S+ 0 0 13 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.897 120.3 51.0 -60.6 -42.3 13.0 -31.7 22.2 64 94 A E H > S+ 0 0 166 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.930 113.0 44.9 -63.9 -42.1 16.6 -32.2 23.3 65 95 A E H > S+ 0 0 87 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.900 112.5 51.9 -70.3 -34.8 17.9 -32.1 19.7 66 96 A L H X S+ 0 0 0 -4,-2.7 4,-2.8 2,-0.2 5,-0.2 0.936 110.6 47.5 -63.3 -43.4 15.7 -29.0 18.8 67 97 A L H X S+ 0 0 55 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.883 111.4 52.0 -67.8 -34.8 17.0 -27.1 21.9 68 98 A L H X S+ 0 0 104 -4,-1.8 4,-2.4 -5,-0.2 -1,-0.2 0.908 110.9 47.6 -65.9 -42.8 20.5 -28.1 20.9 69 99 A K H X S+ 0 0 51 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.943 113.8 45.3 -66.8 -44.5 20.0 -26.8 17.5 70 100 A I H X S+ 0 0 0 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.890 110.4 54.6 -68.8 -36.5 18.5 -23.6 18.5 71 101 A H H X S+ 0 0 96 -4,-2.6 4,-0.7 -5,-0.2 -1,-0.2 0.915 106.7 53.1 -60.3 -43.9 21.2 -23.1 21.2 72 102 A E H >X S+ 0 0 83 -4,-2.4 3,-1.2 1,-0.2 4,-0.9 0.954 109.4 47.6 -53.2 -53.4 23.8 -23.5 18.4 73 103 A V H >< S+ 0 0 5 -4,-2.2 3,-0.7 1,-0.3 -1,-0.2 0.890 107.6 55.5 -55.6 -42.4 22.2 -20.8 16.3 74 104 A S H 3< S+ 0 0 8 -4,-2.3 -1,-0.3 1,-0.2 -2,-0.2 0.651 110.0 47.3 -71.3 -11.0 21.9 -18.4 19.2 75 105 A T H << S+ 0 0 93 -3,-1.2 -1,-0.2 -4,-0.7 -2,-0.2 0.550 90.1 89.9-110.4 -6.8 25.6 -18.6 19.8 76 106 A V S << S- 0 0 71 -4,-0.9 44,-0.1 -3,-0.7 2,-0.1 -0.575 92.6 -91.0 -81.3 153.8 27.0 -18.2 16.3 77 107 A S + 0 0 76 -2,-0.2 3,-0.1 1,-0.1 -1,-0.1 -0.395 36.9 179.2 -71.8 138.7 27.7 -14.6 15.3 78 108 A H > + 0 0 1 -2,-0.1 3,-1.9 -4,-0.1 -1,-0.1 0.004 50.0 115.9-115.9 22.8 25.0 -12.7 13.6 79 109 A A T 3 S+ 0 0 64 1,-0.3 -1,-0.1 -68,-0.0 -2,-0.0 0.810 77.1 51.0 -61.9 -28.7 27.2 -9.6 13.3 80 110 A D T 3 S+ 0 0 39 -3,-0.1 -67,-2.4 -69,-0.1 2,-0.3 0.321 101.4 83.5 -85.7 -0.2 27.0 -9.9 9.6 81 111 A A B < -b 13 0B 0 -3,-1.9 -67,-0.2 39,-0.2 -66,-0.2 -0.792 66.2-142.6-119.5 154.3 23.2 -10.2 9.4 82 112 A D S S- 0 0 1 -69,-1.5 2,-0.3 -68,-0.3 -67,-0.2 0.823 78.5 -31.2 -74.5 -36.7 20.1 -7.9 9.3 83 113 A C - 0 0 0 -69,-1.7 -67,-0.4 -70,-0.2 2,-0.3 -0.953 55.3-108.8-170.1 176.7 17.9 -10.1 11.4 84 114 A F E - e 0 126C 0 41,-2.0 43,-2.6 -2,-0.3 2,-0.4 -0.991 19.8-166.4-132.7 142.2 16.8 -13.6 12.6 85 115 A V E -de 17 127C 0 -69,-2.4 -67,-2.8 -2,-0.3 2,-0.4 -0.992 3.9-176.8-130.2 137.9 13.7 -15.7 11.9 86 116 A C E -de 18 128C 0 41,-2.6 43,-2.3 -2,-0.4 2,-0.4 -0.983 7.0-168.8-135.5 120.6 12.5 -18.7 13.7 87 117 A V E -de 19 129C 0 -69,-3.6 -67,-3.3 -2,-0.4 2,-0.5 -0.933 4.7-167.3-116.4 136.8 9.4 -20.7 12.5 88 118 A F E -de 20 130C 2 41,-2.7 43,-2.6 -2,-0.4 2,-0.6 -0.980 4.4-176.0-122.1 122.8 7.6 -23.5 14.4 89 119 A L E +de 21 131C 0 -69,-3.0 -67,-2.2 -2,-0.5 2,-0.3 -0.919 42.7 98.3-117.3 101.6 5.0 -25.7 12.7 90 120 A S S S- 0 0 0 41,-2.6 2,-0.2 -2,-0.6 43,-0.2 -0.913 73.7 -68.2-159.5-177.3 3.5 -28.0 15.3 91 121 A H + 0 0 9 -2,-0.3 7,-2.0 7,-0.2 2,-0.3 -0.566 57.0 167.5 -77.4 157.5 0.7 -28.9 17.7 92 122 A G E -N 97 0D 8 395,-1.1 43,-0.4 5,-0.2 2,-0.3 -0.987 23.3-172.1-163.4 170.5 0.4 -26.7 20.7 93 123 A E E > -N 96 0D 90 3,-1.5 3,-2.7 -2,-0.3 41,-0.1 -0.958 64.7 -9.3-159.8 159.0 -1.6 -25.5 23.7 94 124 A G T 3 S- 0 0 33 -2,-0.3 69,-0.2 1,-0.3 11,-0.0 -0.275 128.2 -30.1 54.0-122.3 -1.3 -22.8 26.3 95 125 A N T 3 S+ 0 0 70 67,-0.1 11,-2.9 2,-0.0 12,-0.4 -0.105 120.4 84.1-116.3 34.4 2.1 -21.3 25.8 96 126 A H E < -NO 93 105D 21 -3,-2.7 -3,-1.5 9,-0.3 2,-0.3 -0.898 55.1-154.5-133.4 157.9 4.0 -24.4 24.5 97 127 A I E -NO 92 104D 0 7,-2.2 7,-2.6 -2,-0.3 2,-0.5 -0.827 27.5-110.5-117.5 167.1 4.5 -26.2 21.3 98 128 A Y E - 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