==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 16-JUN-00 1GFW . COMPND 2 MOLECULE: CASPASE-3 (APOPAIN, P20); . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR N.O.CONCHA,C.A.JANSON . 238 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12062.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 166 69.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 32 13.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 17 7.1 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 . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 28 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 56 23.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 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 0 0 0 0 0 0 0 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 0 0 0 2 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 PARALLEL BRIDGES PER LADDER . 1 2 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 . 1 1 0 0 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 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 29 A S 0 0 175 0, 0.0 2,-0.2 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0-166.8 13.5 -5.8 58.3 2 30 A G - 0 0 57 1,-0.2 0, 0.0 0, 0.0 0, 0.0 -0.463 360.0 -46.0-110.2-173.9 17.2 -5.6 59.0 3 31 A I - 0 0 174 -2,-0.2 2,-0.7 1,-0.1 -1,-0.2 -0.247 57.7-144.7 -52.5 134.9 19.5 -2.8 60.1 4 32 A S + 0 0 106 -3,-0.1 -1,-0.1 2,-0.0 2,-0.1 -0.830 22.1 175.3-115.4 98.1 18.8 0.3 58.1 5 33 A L - 0 0 136 -2,-0.7 3,-0.0 1,-0.0 0, 0.0 -0.200 9.4-168.9 -79.7 179.7 21.7 2.6 57.2 6 34 A D + 0 0 97 -2,-0.1 4,-0.1 4,-0.0 -2,-0.0 -0.141 32.6 139.4-174.2 63.1 21.1 5.6 55.0 7 35 A N + 0 0 100 226,-0.1 227,-3.5 2,-0.1 2,-0.3 0.221 65.7 56.0 -96.4 10.0 24.3 7.0 53.9 8 36 A S B S-a 234 0A 46 225,-0.3 227,-0.2 227,-0.0 2,-0.1 -0.997 89.7 -99.3-146.8 144.8 23.1 7.7 50.3 9 37 A Y - 0 0 8 225,-2.5 2,-0.8 -2,-0.3 227,-0.3 -0.308 41.0-104.5 -64.1 139.0 20.2 9.6 48.8 10 38 A K + 0 0 104 1,-0.2 3,-0.3 -2,-0.1 -1,-0.1 -0.511 46.4 169.8 -67.5 107.3 17.1 7.7 47.7 11 39 A M + 0 0 7 -2,-0.8 -1,-0.2 1,-0.2 73,-0.1 0.053 52.9 88.5-108.6 20.9 17.6 7.8 43.9 12 40 A D + 0 0 83 72,-0.1 -1,-0.2 71,-0.1 4,-0.1 0.042 51.8 133.5-106.6 21.5 14.8 5.3 43.1 13 41 A Y S S- 0 0 72 -3,-0.3 71,-0.2 2,-0.2 69,-0.1 -0.392 78.3 -96.5 -68.3 153.8 12.0 7.8 42.8 14 42 A P S S+ 0 0 105 0, 0.0 2,-0.3 0, 0.0 69,-0.2 0.749 112.9 35.2 -39.8 -30.1 9.8 7.3 39.7 15 43 A E B S-b 83 0B 85 67,-2.0 69,-2.2 1,-0.1 70,-0.2 -0.977 72.1-139.7-131.7 143.8 11.9 10.0 38.0 16 44 A M - 0 0 20 38,-0.7 69,-0.3 -2,-0.3 39,-0.1 0.668 64.5 -93.2 -72.7 -17.0 15.6 10.8 38.2 17 45 A G - 0 0 2 37,-0.2 39,-1.8 67,-0.2 2,-0.3 -0.156 37.6 -80.7 117.1 148.1 14.9 14.6 38.2 18 46 A L E -c 56 0C 0 67,-0.5 69,-1.1 37,-0.2 2,-0.6 -0.677 39.9-148.4 -84.3 137.0 14.7 17.3 35.6 19 47 A C E -cd 57 87C 0 37,-1.6 39,-2.3 -2,-0.3 2,-0.5 -0.902 6.4-155.9-109.2 112.5 18.0 18.8 34.5 20 48 A I E -cd 58 88C 0 67,-2.3 69,-4.0 -2,-0.6 2,-0.5 -0.731 9.1-173.5 -92.7 126.0 18.2 22.5 33.4 21 49 A I E -cd 59 89C 0 37,-1.8 39,-3.3 -2,-0.5 2,-0.7 -0.961 6.7-164.1-119.7 117.2 20.9 23.6 31.1 22 50 A I E -cd 60 90C 2 67,-3.5 69,-2.9 -2,-0.5 2,-0.8 -0.889 5.6-169.3-103.3 110.3 21.3 27.3 30.3 23 51 A N E -cd 61 91C 1 37,-1.8 39,-1.6 -2,-0.7 2,-0.6 -0.622 4.9-177.7-102.4 74.1 23.5 27.8 27.3 24 52 A N + 0 0 0 67,-1.6 3,-0.1 -2,-0.8 12,-0.1 -0.609 20.4 148.0 -76.9 116.7 24.4 31.5 27.0 25 53 A K + 0 0 69 -2,-0.6 11,-1.8 1,-0.2 2,-0.4 0.717 58.0 51.0-112.3 -40.2 26.5 32.0 23.8 26 54 A N - 0 0 84 9,-0.2 2,-0.3 0, 0.0 -1,-0.2 -0.903 63.8-162.7-112.2 130.2 25.6 35.6 22.6 27 55 A F - 0 0 11 -2,-0.4 76,-0.2 6,-0.3 2,-0.1 -0.823 32.6 -93.1-113.8 147.0 25.6 38.8 24.7 28 56 A H >> - 0 0 88 74,-2.6 3,-2.2 -2,-0.3 4,-0.7 -0.331 37.1-117.2 -58.5 125.1 23.9 42.2 24.1 29 57 A K G >4 S+ 0 0 181 1,-0.3 3,-1.0 2,-0.2 -1,-0.1 0.765 114.1 60.7 -28.6 -40.8 26.3 44.6 22.4 30 58 A S G 34 S+ 0 0 118 1,-0.2 -1,-0.3 2,-0.1 73,-0.1 0.852 86.5 66.5 -61.6 -44.3 25.9 46.7 25.6 31 59 A T G <4 S- 0 0 48 -3,-2.2 -1,-0.2 71,-0.2 -2,-0.2 0.744 99.1-133.5 -51.9 -25.0 27.3 44.2 28.1 32 60 A G << + 0 0 63 -3,-1.0 2,-0.4 -4,-0.7 -2,-0.1 0.873 62.5 127.6 70.3 37.2 30.6 44.7 26.4 33 61 A M - 0 0 84 -5,-0.4 -1,-0.3 -4,-0.1 -6,-0.3 -0.945 54.1-127.7-126.6 148.7 31.2 40.9 26.3 34 62 A T - 0 0 100 -2,-0.4 2,-0.1 1,-0.1 -6,-0.1 -0.491 33.0 -92.3 -93.3 162.8 32.0 38.6 23.5 35 63 A S - 0 0 62 -2,-0.2 2,-0.4 -8,-0.1 -9,-0.2 -0.411 36.2-124.5 -72.3 148.0 30.3 35.5 22.5 36 64 A R - 0 0 2 -11,-1.8 2,-0.4 -2,-0.1 4,-0.1 -0.780 25.1-157.0 -93.6 133.7 31.5 32.2 23.9 37 65 A S S S+ 0 0 42 -2,-0.4 135,-0.1 1,-0.1 137,-0.1 -0.890 72.3 33.3-113.8 146.4 32.5 29.7 21.3 38 66 A G S >> S+ 0 0 10 -2,-0.4 4,-1.7 133,-0.1 3,-1.6 0.010 85.2 108.1 101.6 -26.4 32.6 26.0 21.9 39 67 A T H 3> + 0 0 0 1,-0.3 4,-2.8 2,-0.2 5,-0.1 0.749 69.6 61.3 -54.9 -29.4 29.7 26.3 24.4 40 68 A D H 3> S+ 0 0 72 2,-0.2 4,-1.6 1,-0.2 -1,-0.3 0.782 104.0 49.2 -70.6 -27.2 27.3 24.6 21.9 41 69 A V H <> S+ 0 0 66 -3,-1.6 4,-2.7 2,-0.2 -2,-0.2 0.916 111.5 50.4 -73.2 -46.5 29.4 21.5 22.0 42 70 A D H X S+ 0 0 0 -4,-1.7 4,-1.9 1,-0.2 -2,-0.2 0.925 112.2 47.0 -52.8 -51.1 29.4 21.7 25.8 43 71 A A H X S+ 0 0 5 -4,-2.8 4,-1.4 2,-0.2 -1,-0.2 0.853 112.5 47.9 -62.5 -38.7 25.6 22.1 25.8 44 72 A A H X S+ 0 0 58 -4,-1.6 4,-2.2 1,-0.2 -1,-0.2 0.912 110.6 55.0 -66.7 -41.8 25.1 19.2 23.4 45 73 A N H X S+ 0 0 44 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.862 106.1 47.6 -56.1 -49.6 27.4 17.1 25.5 46 74 A L H X S+ 0 0 0 -4,-1.9 4,-3.6 2,-0.2 5,-0.4 0.878 109.6 55.0 -64.4 -40.4 25.6 17.5 28.8 47 75 A R H X S+ 0 0 128 -4,-1.4 4,-2.4 2,-0.2 -2,-0.2 0.947 111.0 44.2 -59.6 -50.1 22.3 16.7 27.1 48 76 A E H X S+ 0 0 77 -4,-2.2 4,-1.5 1,-0.2 -1,-0.2 0.916 117.4 47.0 -61.6 -41.0 23.6 13.4 25.8 49 77 A T H X S+ 0 0 2 -4,-2.3 4,-0.5 2,-0.2 -2,-0.2 0.900 116.1 41.0 -69.0 -43.9 25.3 12.6 29.1 50 78 A F H <>S+ 0 0 2 -4,-3.6 5,-2.5 2,-0.2 -1,-0.2 0.790 108.4 61.5 -78.4 -25.2 22.3 13.4 31.3 51 79 A R H ><5S+ 0 0 133 -4,-2.4 3,-1.4 -5,-0.4 -1,-0.2 0.913 104.4 49.6 -64.6 -38.8 20.0 11.8 28.9 52 80 A N H 3<5S+ 0 0 72 -4,-1.5 -1,-0.3 1,-0.3 -2,-0.2 0.715 104.4 61.0 -69.4 -20.9 21.9 8.6 29.6 53 81 A L T 3<5S- 0 0 23 -4,-0.5 -1,-0.3 -3,-0.2 -2,-0.2 0.162 119.6-110.5 -93.1 20.9 21.5 9.3 33.2 54 82 A K T < 5 + 0 0 149 -3,-1.4 -38,-0.7 1,-0.2 2,-0.3 0.726 69.4 148.9 60.6 23.5 17.7 9.2 32.9 55 83 A Y < - 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