==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 26-MAY-11 3S70 . COMPND 2 MOLECULE: CASPASE-6; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR X.-D.SU,X.LIU,X.-J.WANG . 488 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19403.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 345 70.7 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 10.2 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 . 38 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 53 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 105 21.5 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+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 0 4 4 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 0 105 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 122.4 -35.8 30.8 51.6 2 32 A D > - 0 0 88 1,-0.1 3,-1.9 446,-0.0 0, 0.0 -0.892 360.0-164.3-113.0 109.6 -32.9 29.6 49.4 3 33 A P T 3 S+ 0 0 28 0, 0.0 -1,-0.1 0, 0.0 232,-0.1 0.745 93.0 57.3 -58.7 -23.7 -29.3 30.7 50.2 4 34 A A T 3 S+ 0 0 54 230,-0.1 231,-0.0 2,-0.1 230,-0.0 0.463 75.7 136.7 -88.0 -2.6 -28.3 29.5 46.7 5 35 A E < - 0 0 74 -3,-1.9 230,-2.6 229,-0.1 2,-0.3 -0.187 33.9-167.0 -55.7 133.6 -30.8 31.6 44.8 6 36 A K B -a 235 0A 76 228,-0.2 230,-0.2 1,-0.0 -1,-0.1 -0.847 29.7 -94.9-116.1 152.4 -29.4 33.2 41.7 7 37 A Y - 0 0 12 228,-2.6 2,-0.5 -2,-0.3 230,-0.2 -0.396 48.0-106.1 -55.7 141.4 -30.7 36.0 39.5 8 38 A K + 0 0 97 1,-0.1 3,-0.1 228,-0.1 -1,-0.1 -0.649 42.1 175.6 -70.6 119.2 -32.6 34.6 36.5 9 39 A M + 0 0 32 -2,-0.5 73,-0.1 1,-0.1 -1,-0.1 -0.307 44.5 108.6-121.4 46.3 -30.2 35.1 33.5 10 40 A D + 0 0 120 71,-0.1 -1,-0.1 231,-0.1 4,-0.1 0.024 42.4 127.3-115.3 25.2 -32.3 33.3 30.9 11 41 A H S S- 0 0 51 2,-0.2 71,-0.1 -3,-0.1 70,-0.1 -0.254 76.0-101.4 -77.1 169.4 -33.5 36.3 28.9 12 42 A R S S+ 0 0 104 69,-0.1 2,-0.3 1,-0.1 69,-0.2 0.875 106.8 30.5 -56.8 -39.0 -33.1 36.6 25.1 13 43 A R B -b 81 0B 65 67,-2.6 69,-1.3 1,-0.1 -2,-0.2 -0.901 67.7-138.5-123.4 150.2 -30.1 38.9 25.5 14 44 A R - 0 0 5 38,-0.6 69,-1.9 -2,-0.3 68,-0.6 0.937 60.9-118.5 -64.6 -48.4 -27.4 39.3 28.1 15 45 A G - 0 0 2 37,-0.5 39,-2.7 66,-0.2 2,-0.3 -0.718 31.6 -50.4 132.0 176.7 -27.8 43.1 27.9 16 46 A I E -c 54 0C 14 67,-0.4 69,-2.5 -2,-0.2 2,-0.5 -0.637 34.1-162.7 -89.0 140.4 -25.9 46.2 27.0 17 47 A A E -cd 55 85C 1 37,-2.3 39,-2.7 -2,-0.3 2,-0.4 -0.978 12.7-161.7-117.8 115.5 -22.4 47.2 28.3 18 48 A L E -cd 56 86C 0 67,-2.5 69,-3.3 -2,-0.5 2,-0.5 -0.774 3.1-165.0 -93.2 140.0 -21.6 50.8 27.8 19 49 A I E -cd 57 87C 1 37,-2.2 39,-2.3 -2,-0.4 2,-0.7 -0.973 6.3-164.3-126.8 117.1 -18.1 52.1 28.0 20 50 A F E -cd 58 88C 0 67,-3.0 69,-2.7 -2,-0.5 2,-0.6 -0.899 15.2-166.2 -98.3 112.1 -17.3 55.8 28.4 21 51 A N E -cd 59 89C 0 37,-2.9 39,-2.7 -2,-0.7 2,-0.6 -0.892 6.4-173.5-109.5 114.6 -13.6 56.1 27.5 22 52 A H + 0 0 0 67,-2.3 3,-0.1 -2,-0.6 37,-0.1 -0.926 20.6 151.9-118.2 112.2 -11.9 59.4 28.4 23 53 A E + 0 0 42 -2,-0.6 11,-2.9 1,-0.3 2,-0.3 0.756 66.5 26.1-107.2 -35.5 -8.4 60.0 27.2 24 54 A R - 0 0 106 9,-0.2 2,-0.3 10,-0.1 -1,-0.3 -0.920 66.5-153.9-133.0 157.6 -8.1 63.8 26.9 25 55 A F - 0 0 17 6,-0.4 76,-0.2 -2,-0.3 75,-0.1 -0.898 35.9 -77.5-135.9 157.3 -9.8 66.7 28.5 26 56 A F > - 0 0 86 74,-2.9 3,-2.0 -2,-0.3 5,-0.4 -0.292 49.3-121.6 -53.3 135.2 -10.7 70.4 27.8 27 57 A W G > S+ 0 0 196 1,-0.3 3,-1.8 2,-0.2 -1,-0.1 0.766 105.5 63.9 -59.4 -33.7 -7.5 72.3 28.4 28 58 A H G 3 S+ 0 0 136 1,-0.3 -1,-0.3 2,-0.1 -2,-0.1 0.745 94.6 62.2 -64.5 -22.0 -8.9 74.7 31.1 29 59 A L G < S- 0 0 48 -3,-2.0 -1,-0.3 2,-0.1 -2,-0.2 0.657 94.5-146.8 -75.9 -13.8 -9.4 71.6 33.4 30 60 A T < + 0 0 124 -3,-1.8 -3,-0.1 -4,-0.3 -2,-0.1 0.888 38.4 158.6 43.6 52.2 -5.6 71.0 33.3 31 61 A L - 0 0 43 -5,-0.4 -6,-0.4 -6,-0.1 -1,-0.2 -0.867 42.8-115.2-103.1 135.1 -6.1 67.3 33.5 32 62 A P - 0 0 81 0, 0.0 59,-0.0 0, 0.0 -1,-0.0 -0.351 36.6-100.3 -67.6 148.8 -3.3 64.9 32.3 33 63 A E - 0 0 105 1,-0.1 2,-0.6 -9,-0.1 -9,-0.2 -0.297 27.6-129.3 -64.0 152.9 -4.0 62.7 29.4 34 64 A R > - 0 0 0 -11,-2.9 3,-2.1 -3,-0.1 4,-0.2 -0.488 28.0-172.0-109.5 60.8 -4.9 59.1 30.2 35 65 A R T 3 S+ 0 0 54 -2,-0.6 140,-0.1 1,-0.3 210,-0.1 -0.267 72.4 33.7 -52.4 132.7 -2.5 57.1 28.0 36 66 A G T 3> S+ 0 0 8 137,-0.1 4,-1.2 138,-0.1 3,-0.4 0.266 81.1 111.0 101.5 -10.4 -3.4 53.5 28.1 37 67 A T H <> S+ 0 0 0 -3,-2.1 4,-2.3 1,-0.2 5,-0.1 0.847 72.7 61.1 -66.8 -29.4 -7.1 54.0 28.6 38 68 A C H > S+ 0 0 39 -4,-0.2 4,-2.6 1,-0.2 5,-0.2 0.878 98.1 56.6 -64.9 -35.1 -7.7 52.5 25.1 39 69 A A H > S+ 0 0 32 -3,-0.4 4,-2.6 1,-0.2 -1,-0.2 0.928 107.9 49.1 -58.3 -43.6 -6.1 49.3 26.2 40 70 A D H X S+ 0 0 0 -4,-1.2 4,-2.8 1,-0.2 5,-0.3 0.926 109.5 51.8 -60.2 -45.8 -8.7 49.1 29.0 41 71 A R H X S+ 0 0 57 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.924 113.6 42.7 -57.3 -46.3 -11.5 49.9 26.5 42 72 A D H X S+ 0 0 85 -4,-2.6 4,-2.3 2,-0.2 -1,-0.2 0.885 113.3 52.6 -68.1 -41.7 -10.5 47.1 24.1 43 73 A N H X S+ 0 0 35 -4,-2.6 4,-2.5 -5,-0.2 5,-0.2 0.929 112.1 45.2 -59.9 -47.6 -9.9 44.6 27.0 44 74 A L H X S+ 0 0 0 -4,-2.8 4,-2.7 1,-0.2 5,-0.4 0.889 110.5 54.2 -64.5 -40.5 -13.3 45.3 28.4 45 75 A T H X S+ 0 0 41 -4,-2.0 4,-2.2 -5,-0.3 5,-0.2 0.937 111.5 45.4 -60.2 -44.7 -14.9 45.0 25.0 46 76 A R H X S+ 0 0 137 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.960 117.1 42.3 -62.1 -51.6 -13.3 41.6 24.5 47 77 A R H X S+ 0 0 49 -4,-2.5 4,-0.7 2,-0.2 -2,-0.2 0.877 118.0 44.0 -71.2 -38.4 -14.2 40.1 27.9 48 78 A F H ><>S+ 0 0 2 -4,-2.7 5,-2.1 -5,-0.2 3,-0.5 0.884 112.2 53.0 -75.2 -35.9 -17.7 41.5 28.1 49 79 A S H ><5S+ 0 0 52 -4,-2.2 3,-2.2 -5,-0.4 -2,-0.2 0.916 104.7 56.6 -58.5 -42.1 -18.5 40.5 24.5 50 80 A D H 3<5S+ 0 0 115 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.756 104.4 53.6 -63.9 -22.6 -17.3 37.0 25.3 51 81 A L T <<5S- 0 0 14 -4,-0.7 -1,-0.3 -3,-0.5 -2,-0.2 0.186 128.9 -96.6 -95.9 14.3 -19.9 36.9 28.1 52 82 A G T < 5S+ 0 0 45 -3,-2.2 -38,-0.6 1,-0.3 -37,-0.5 0.338 74.7 143.9 96.1 -6.2 -22.7 37.8 25.7 53 83 A F < - 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