==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 21-OCT-98 7PCK . COMPND 2 MOLECULE: PROTEIN (PROCATHEPSIN K); . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.SIVARAMAN,M.LALUMIERE,R.MENARD,M.CYGLER . 1232 8 12 12 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 54812.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 793 64.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 24 1.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 180 14.6 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 . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 0.6 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 0.1 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 . 72 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 114 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 328 26.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 24 1.9 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 4 0 0 4 4 0 8 4 0 0 0 0 0 0 4 0 0 0 0 0 0 0 4 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 16 8 8 0 8 0 4 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 . 8 0 0 0 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 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 1PA L 0 0 200 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 157.7 -24.0 35.1 32.0 2 2PA Y - 0 0 66 1,-0.1 2,-0.3 2,-0.1 3,-0.0 0.752 360.0 -95.3 72.5 118.8 -25.3 38.5 33.2 3 3PA P - 0 0 44 0, 0.0 2,-0.4 0, 0.0 30,-0.1 -0.471 35.2-119.4 -66.4 121.3 -23.1 40.9 35.2 4 4PA E > - 0 0 107 -2,-0.3 3,-1.3 1,-0.2 4,-0.3 -0.473 18.7-134.5 -66.4 117.5 -23.5 40.7 38.9 5 5PA E G > S+ 0 0 70 -2,-0.4 3,-0.6 1,-0.3 4,-0.3 0.618 97.8 71.7 -47.4 -16.8 -24.7 44.2 40.0 6 6PA I G > S+ 0 0 118 1,-0.2 3,-0.6 2,-0.1 4,-0.3 0.963 93.6 50.0 -66.9 -51.5 -22.1 44.0 42.9 7 7PA L G <> S+ 0 0 36 -3,-1.3 4,-3.2 1,-0.2 5,-0.3 0.424 79.9 103.3 -70.7 1.6 -19.0 44.5 40.7 8 8PA D H <> S+ 0 0 80 -3,-0.6 4,-2.1 -4,-0.3 -1,-0.2 0.944 83.5 43.8 -48.7 -59.6 -20.4 47.5 38.9 9 9PA T H <> S+ 0 0 101 -3,-0.6 4,-1.6 -4,-0.3 -1,-0.3 0.819 115.7 51.4 -56.3 -33.7 -18.3 50.0 40.8 10 10PA H H > S+ 0 0 99 -4,-0.3 4,-3.2 2,-0.2 -1,-0.2 0.932 104.9 52.6 -71.1 -47.7 -15.3 47.8 40.4 11 11PA W H X S+ 0 0 1 -4,-3.2 4,-2.8 1,-0.2 5,-0.2 0.920 110.6 49.7 -55.5 -43.4 -15.6 47.3 36.6 12 12PA E H X S+ 0 0 109 -4,-2.1 4,-2.4 -5,-0.3 -1,-0.2 0.923 112.0 48.1 -61.9 -42.3 -15.7 51.1 36.3 13 13PA L H X S+ 0 0 108 -4,-1.6 4,-3.2 2,-0.2 -2,-0.2 0.917 111.9 49.5 -63.7 -46.1 -12.6 51.4 38.5 14 14PA W H X S+ 0 0 17 -4,-3.2 4,-1.7 2,-0.2 6,-0.2 0.933 110.9 49.2 -59.7 -47.8 -10.8 48.7 36.5 15 15PA K H <>S+ 0 0 20 -4,-2.8 5,-2.3 -5,-0.2 3,-0.3 0.926 113.9 46.6 -58.0 -46.1 -11.6 50.4 33.2 16 16PA K H ><5S+ 0 0 75 -4,-2.4 3,-2.1 1,-0.2 -2,-0.2 0.982 110.1 52.9 -59.6 -55.2 -10.4 53.7 34.5 17 17PA T H 3<5S+ 0 0 91 -4,-3.2 -1,-0.2 1,-0.3 -2,-0.2 0.744 118.9 35.8 -52.8 -29.5 -7.2 52.2 36.0 18 18PA H T 3<5S- 0 0 49 -4,-1.7 -1,-0.3 -3,-0.3 -2,-0.2 0.128 104.6-117.7-116.7 23.5 -6.3 50.6 32.6 19 19PA R T < 5 + 0 0 95 -3,-2.1 2,-0.4 1,-0.2 -3,-0.2 0.820 53.4 172.1 45.9 36.1 -7.5 53.2 30.1 20 20PA K < + 0 0 58 -5,-2.3 2,-0.3 -6,-0.2 -1,-0.2 -0.625 6.6 177.2 -79.1 130.7 -9.9 50.6 28.8 21 21PA Q - 0 0 90 -2,-0.4 2,-0.4 -3,-0.1 -5,-0.0 -0.961 11.6-162.9-134.3 150.0 -12.4 51.8 26.2 22 22PA Y - 0 0 34 -2,-0.3 6,-0.0 1,-0.2 4,-0.0 -0.994 16.1-144.2-135.7 141.5 -15.1 50.0 24.3 23 23PA N S S+ 0 0 148 -2,-0.4 -1,-0.2 2,-0.0 2,-0.2 0.994 83.1 31.1 -64.9 -67.2 -17.0 51.1 21.1 24 24PA N S > S- 0 0 97 1,-0.1 4,-1.9 0, 0.0 5,-0.0 -0.499 71.1-130.1 -91.2 164.5 -20.5 49.6 21.8 25 25PA K H > S+ 0 0 180 2,-0.2 4,-2.9 -2,-0.2 5,-0.2 0.838 117.2 53.9 -77.3 -33.1 -22.3 49.0 25.0 26 26PA V H > S+ 0 0 113 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.935 107.3 48.6 -62.4 -50.9 -22.8 45.5 23.6 27 27PA D H > S+ 0 0 42 1,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.942 112.8 49.7 -54.2 -48.5 -19.1 45.2 23.0 28 28PA E H X S+ 0 0 51 -4,-1.9 4,-3.2 2,-0.2 3,-0.2 0.920 108.2 50.9 -58.7 -51.1 -18.5 46.4 26.6 29 29PA I H X S+ 0 0 82 -4,-2.9 4,-2.3 1,-0.2 -1,-0.2 0.946 108.4 53.1 -53.8 -49.0 -21.0 44.0 28.2 30 30PA S H X S+ 0 0 68 -4,-2.5 4,-0.8 1,-0.2 -1,-0.2 0.858 113.1 43.8 -54.3 -41.3 -19.4 41.1 26.3 31 31PA R H >X S+ 0 0 51 -4,-1.8 4,-2.7 -3,-0.2 3,-1.1 0.931 108.4 56.9 -69.3 -47.7 -16.0 42.1 27.8 32 32PA R H 3X S+ 0 0 19 -4,-3.2 4,-2.2 1,-0.3 -2,-0.2 0.848 105.2 53.7 -51.5 -37.6 -17.4 42.7 31.3 33 33PA L H 3X S+ 0 0 43 -4,-2.3 4,-1.4 -5,-0.2 -1,-0.3 0.805 109.0 47.4 -70.7 -29.3 -18.6 39.1 31.2 34 34PA I H S+ 0 0 79 -4,-2.0 5,-3.1 1,-0.2 6,-0.4 0.854 109.2 58.7 -56.9 -35.9 -6.5 26.6 46.4 49 49PA A H ><5S+ 0 0 13 -4,-1.9 3,-1.7 4,-0.3 -1,-0.2 0.928 105.2 46.9 -61.3 -45.5 -3.1 28.3 46.8 50 50PA S H 3<5S+ 0 0 93 -4,-2.0 -1,-0.2 -3,-0.3 -2,-0.2 0.861 106.8 59.8 -66.9 -29.5 -3.8 29.1 50.4 51 51PA L T 3<5S- 0 0 128 -4,-2.0 -1,-0.3 -5,-0.1 -2,-0.2 0.296 126.9-102.0 -80.3 12.4 -4.8 25.4 50.8 52 52PA G T < 5S+ 0 0 69 -3,-1.7 -3,-0.2 2,-0.2 -2,-0.2 0.681 91.1 118.6 77.2 21.1 -1.4 24.4 49.7 53 53PA V < + 0 0 79 -5,-3.1 2,-0.4 -6,-0.2 -4,-0.3 0.790 70.0 36.3 -89.7 -30.4 -2.4 23.5 46.1 54 54PA H - 0 0 51 -6,-0.4 -2,-0.2 -5,-0.1 -1,-0.1 -0.961 60.4-145.0-128.7 146.2 -0.3 26.0 44.1 55 55PA T S S+ 0 0 55 -2,-0.4 193,-1.6 195,-0.3 2,-0.3 0.169 88.2 42.2 -89.1 17.7 3.2 27.4 44.6 56 56PA Y E S-A 247 0A 6 191,-0.2 2,-0.3 194,-0.1 191,-0.2 -0.984 70.3-134.9-158.0 164.1 1.9 30.7 43.2 57 57PA E E -A 246 0A 84 189,-1.8 188,-1.9 -2,-0.3 189,-1.1 -0.896 15.5-133.9-126.9 156.5 -0.9 33.2 43.2 58 58PA L E -A 244 0A 5 -2,-0.3 2,-0.3 -16,-0.3 186,-0.2 -0.594 16.0-169.6-107.1 163.3 -2.9 35.1 40.6 59 59PA A - 0 0 31 184,-2.4 2,-0.4 -2,-0.2 229,-0.1 -0.993 32.5 -98.7-153.4 150.8 -4.0 38.7 40.2 60 60PA M + 0 0 58 -2,-0.3 2,-0.2 2,-0.1 183,-0.1 -0.577 52.8 165.5 -73.2 124.4 -6.3 40.9 38.0 61 61PA N > - 0 0 10 -2,-0.4 3,-1.7 181,-0.1 226,-0.1 -0.538 54.9 -72.7-126.4-168.2 -4.2 42.7 35.4 62 62PA H T 3 S+ 0 0 31 224,-0.4 3,-0.4 1,-0.3 225,-0.1 0.617 125.8 62.9 -68.5 -13.9 -4.6 44.6 32.1 63 63PA L T > S+ 0 0 2 179,-0.2 3,-1.8 1,-0.2 -1,-0.3 0.249 71.5 114.2 -93.2 13.4 -5.4 41.3 30.3 64 64PA G T < S+ 0 0 0 -3,-1.7 -26,-0.3 1,-0.3 -1,-0.2 0.839 73.0 46.5 -51.4 -43.7 -8.5 41.0 32.5 65 65PA D T 3 S+ 0 0 8 -3,-0.4 2,-0.3 -27,-0.1 -1,-0.3 0.078 100.1 86.6 -90.5 24.2 -11.1 41.3 29.8 66 66PA M S < S- 0 0 17 -3,-1.8 2,-0.2 -32,-0.1 -3,-0.0 -0.933 72.6-128.1-124.7 144.7 -9.4 38.9 27.4 67 67PA T > - 0 0 55 -2,-0.3 4,-2.0 1,-0.1 5,-0.2 -0.545 32.8-107.9 -84.6 159.5 -9.6 35.1 27.1 68 68PA S H > S+ 0 0 29 1,-0.2 4,-3.0 2,-0.2 5,-0.3 0.944 120.1 54.4 -50.0 -51.0 -6.5 33.1 27.1 69 69PA E H > S+ 0 0 55 1,-0.3 4,-3.0 2,-0.2 -1,-0.2 0.905 106.6 50.4 -52.3 -47.6 -6.9 32.3 23.4 70 70PA E H > S+ 0 0 28 2,-0.2 4,-3.1 1,-0.2 5,-0.4 0.898 111.4 49.8 -58.1 -41.6 -7.1 36.1 22.5 71 71PA V H X S+ 0 0 2 -4,-2.0 4,-2.9 -3,-0.2 -2,-0.2 0.959 112.6 45.2 -61.5 -51.0 -4.0 36.6 24.5 72 72PA V H X S+ 0 0 30 -4,-3.0 4,-0.6 2,-0.2 5,-0.3 0.892 117.4 48.4 -62.0 -34.8 -2.1 33.8 22.7 73 73PA Q H < S+ 0 0 144 -4,-3.0 3,-0.4 -5,-0.3 -2,-0.2 0.997 125.5 22.2 -67.6 -64.9 -3.5 35.2 19.4 74 74PA K H < S+ 0 0 77 -4,-3.1 47,-1.7 1,-0.2 -3,-0.2 0.652 127.6 43.9 -79.6 -19.3 -2.8 38.9 19.7 75 75PA M H < S+ 0 0 12 -4,-2.9 -1,-0.2 -5,-0.4 44,-0.2 0.189 101.7 53.0-119.2 20.2 0.1 38.8 22.2 76 76PA T < - 0 0 11 -4,-0.6 48,-2.0 -3,-0.4 185,-0.1 0.340 49.1-178.0-115.0-109.4 2.6 36.1 21.5 77 77PA G + 0 0 6 183,-0.6 88,-2.2 1,-0.3 2,-0.5 0.541 28.6 137.3 122.3 7.7 4.4 35.5 18.2 78 78PA L B -b 165 0B 6 182,-1.0 2,-0.4 86,-0.2 -1,-0.3 -0.754 28.6-174.7 -86.8 126.5 6.6 32.5 18.4 79 79PA K - 0 0 131 86,-2.1 181,-0.1 -2,-0.5 81,-0.1 -0.798 15.4-146.1-129.0 95.7 6.2 30.4 15.3 80 80PA V - 0 0 73 -2,-0.4 86,-0.0 179,-0.3 -2,-0.0 -0.278 17.1-130.8 -56.1 139.8 8.0 27.1 15.1 81 81PA P - 0 0 67 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 0.601 11.9-143.3 -66.4 -27.5 9.2 26.2 11.5 82 82PA L S S+ 0 0 83 444,-0.1 2,-0.2 446,-0.1 450,-0.1 0.075 98.1 38.5 78.9 -27.8 7.9 22.6 11.0 83 83PA S S S- 0 0 55 -2,-0.1 2,-0.3 443,-0.1 445,-0.2 -0.689 88.9-158.8-152.0 85.1 11.2 22.1 9.1 84 84PA H - 0 0 55 443,-0.3 3,-0.3 -2,-0.2 -4,-0.0 -0.566 45.3 -0.6 -79.1 133.8 14.0 23.9 10.8 85 85PA S - 0 0 62 -2,-0.3 2,-0.2 1,-0.2 3,-0.1 0.271 59.2-112.5 79.5 159.5 17.2 24.8 9.0 86 86PA R S S- 0 0 98 1,-0.6 -1,-0.2 2,-0.0 2,-0.1 -0.672 95.3 -46.3-122.9 61.0 18.8 24.5 5.6 87 87PA S S S- 0 0 39 -3,-0.3 -1,-0.6 -2,-0.2 2,-0.1 -0.335 84.7 -70.7 94.6-177.0 21.4 22.1 7.1 88 88PA N - 0 0 65 -3,-0.1 -2,-0.0 -2,-0.1 480,-0.0 -0.389 27.3-161.2 -99.4-175.2 23.3 22.8 10.4 89 89PA D - 0 0 70 -2,-0.1 120,-0.2 2,-0.1 3,-0.1 -0.119 64.5 -77.6-163.2 47.4 26.1 25.2 11.2 90 90PA T S S+ 0 0 68 1,-0.2 2,-0.9 120,-0.0 -2,-0.0 0.591 80.0 158.1 62.4 12.5 27.9 24.0 14.4 91 91PA L + 0 0 14 119,-0.1 -1,-0.2 2,-0.0 119,-0.2 -0.564 28.2 92.4 -72.9 100.5 24.8 25.4 16.3 92 92PA Y - 0 0 44 -2,-0.9 120,-0.2 -3,-0.1 218,-0.1 -0.319 68.4-129.2 170.6 102.8 24.8 23.5 19.7 93 93PA I - 0 0 28 118,-1.6 2,-0.7 1,-0.1 130,-0.1 -0.417 16.8-149.3 -65.5 131.1 26.4 24.6 22.9 94 94PA P - 0 0 102 0, 0.0 -1,-0.1 0, 0.0 118,-0.1 -0.660 32.3-114.1-104.4 75.7 28.6 21.8 24.4 95 95PA E - 0 0 157 -2,-0.7 2,-0.2 1,-0.0 124,-0.0 0.413 32.9-112.2 24.7-161.7 28.4 22.4 28.2 96 96PA W - 0 0 77 2,-0.1 2,-0.3 0, 0.0 126,-0.0 -0.779 17.6 -98.4-146.0-169.1 31.3 23.4 30.4 97 97PA E S S+ 0 0 103 -2,-0.2 2,-0.1 2,-0.1 -2,-0.0 -0.936 71.3 28.9-126.1 148.2 33.7 22.4 33.3 98 98PA G S S- 0 0 79 -2,-0.3 2,-0.2 2,-0.0 -2,-0.1 -0.381 94.0 -48.8 98.2 177.4 33.6 23.0 37.0 99 99PA R - 0 0 199 -2,-0.1 -2,-0.1 1,-0.0 0, 0.0 -0.631 55.0-130.8 -88.2 151.4 30.8 23.6 39.5 100 1 A A - 0 0 30 -2,-0.2 122,-0.1 1,-0.1 -2,-0.0 -0.816 24.9 -96.3-108.5 144.7 28.1 26.1 38.7 101 2 A P - 0 0 69 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.145 24.5-134.6 -52.0 139.9 26.6 29.0 40.9 102 3 A D S S+ 0 0 96 1,-0.2 2,-0.3 168,-0.0 -2,-0.0 0.756 89.2 22.5 -71.5 -22.3 23.4 28.1 42.8 103 4 A S + 0 0 75 166,-0.1 2,-0.3 122,-0.0 166,-0.2 -0.994 61.3 177.6-146.5 146.5 21.9 31.4 41.8 104 5 A V E +C 268 0C 12 164,-2.5 164,-2.6 -2,-0.3 2,-0.2 -0.980 2.3 178.5-148.8 137.1 22.4 34.0 39.0 105 6 A D E >> -C 267 0C 37 -2,-0.3 3,-2.0 162,-0.2 4,-0.8 -0.684 9.1-172.6-146.3 90.5 20.5 37.2 38.3 106 7 A Y T 34>S+ 0 0 12 160,-2.3 5,-2.2 1,-0.3 6,-0.7 0.592 80.9 75.9 -59.9 -11.3 21.7 39.3 35.3 107 8 A R T >45S+ 0 0 94 159,-0.3 3,-0.8 1,-0.2 -1,-0.3 0.899 98.9 44.9 -66.4 -36.6 19.3 42.0 36.3 108 9 A K T <45S+ 0 0 188 -3,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.823 106.8 58.7 -75.9 -31.5 21.7 42.9 39.1 109 10 A K T 3<5S- 0 0 123 -4,-0.8 -1,-0.2 1,-0.1 -2,-0.2 0.359 114.9-111.2 -80.5 6.1 24.8 42.7 36.9 110 11 A G T < 5S+ 0 0 26 -3,-0.8 -3,-0.2 -4,-0.2 -2,-0.1 0.795 86.6 117.3 70.1 29.2 23.4 45.4 34.6 111 12 A Y < + 0 0 52 -5,-2.2 2,-0.4 155,-0.1 -4,-0.2 0.528 56.0 79.6-100.9 -11.9 22.9 43.0 31.6 112 13 A V - 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