==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 19-MAY-99 1QDM . COMPND 2 MOLECULE: PROPHYTEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HORDEUM VULGARE; . AUTHOR J.KERVINEN,G.J.TOBIN,J.COSTA,D.S.WAUGH,A.WLODAWER,A.ZDANOV . 1287 13 18 8 10 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 47679.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 967 75.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 62 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 297 23.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 14 1.1 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 . 2 0.2 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 . 157 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 153 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 218 16.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 30 2.3 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 8 2 0 3 5 4 1 6 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 6 6 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 . 15 13 8 10 10 6 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 3 3 3 1 3 2 0 2 1 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 6PA V 0 0 49 0, 0.0 190,-1.9 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 126.9 33.7 17.0 -4.7 2 7PA R E -A 190 0A 128 188,-0.2 2,-0.7 192,-0.0 188,-0.2 -0.847 360.0-169.5-104.7 114.7 30.0 16.3 -4.5 3 8PA I E -A 189 0A 8 186,-3.2 186,-3.2 -2,-0.6 114,-0.0 -0.856 12.8-149.6-103.2 107.5 28.6 12.8 -5.1 4 9PA A E -A 188 0A 66 -2,-0.7 2,-0.3 184,-0.3 38,-0.3 -0.282 12.2-158.6 -67.7 160.8 24.8 12.6 -5.4 5 10PA L E -A 187 0A 17 182,-1.2 182,-1.3 36,-0.1 2,-0.4 -0.953 8.1-139.5-139.6 153.9 23.1 9.4 -4.3 6 11PA K E -G 40 0B 146 34,-2.6 34,-2.6 -2,-0.3 2,-0.6 -0.927 14.6-137.3-116.5 141.1 19.8 8.0 -5.1 7 12PA K E +G 39 0B 84 -2,-0.4 32,-0.2 32,-0.2 31,-0.1 -0.915 19.5 180.0-105.3 121.4 17.6 6.4 -2.6 8 13PA R - 0 0 126 30,-2.5 2,-0.2 -2,-0.6 3,-0.1 -0.984 28.3-141.3-116.1 100.3 15.9 3.2 -3.7 9 14PA P - 0 0 75 0, 0.0 29,-0.1 0, 0.0 28,-0.1 -0.527 28.1 -88.1 -71.7 138.1 14.0 2.3 -0.5 10 15PA I - 0 0 15 -2,-0.2 2,-0.2 1,-0.1 26,-0.1 -0.099 53.6-167.7 -41.3 132.5 13.7 -1.4 0.5 11 16PA D > - 0 0 86 -3,-0.1 4,-0.9 370,-0.1 3,-0.4 -0.548 37.1 -83.5-115.6-170.9 10.7 -3.0 -1.2 12 17PA R H >> S+ 0 0 67 1,-0.2 4,-1.8 -2,-0.2 3,-1.0 0.943 118.5 58.9 -64.7 -48.6 8.8 -6.2 -0.8 13 18PA N H 3> S+ 0 0 15 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.760 103.6 51.2 -55.4 -31.5 11.1 -8.4 -3.0 14 19PA S H 3> S+ 0 0 7 -3,-0.4 4,-2.6 2,-0.2 -1,-0.2 0.805 108.5 51.9 -75.9 -30.2 14.2 -7.8 -0.9 15 20PA R H < S+ 0 0 41 -4,-2.6 3,-0.9 1,-0.2 -2,-0.2 0.868 112.4 54.4 -66.4 -35.8 16.3 -11.7 2.9 19 24PA G H 3< S+ 0 0 11 -4,-2.7 2,-1.3 1,-0.3 -2,-0.2 0.959 104.4 52.0 -61.7 -52.7 13.8 -13.9 4.7 20 25PA L T 3< 0 0 89 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.1 -0.178 360.0 360.0 -80.3 47.2 14.6 -16.9 2.6 21 26PA S < 0 0 78 -2,-1.3 -1,-0.3 -3,-0.9 -2,-0.1 0.159 360.0 360.0-157.7 360.0 18.3 -16.6 3.3 22 ! 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 23 2 A E 0 0 118 0, 0.0 374,-0.2 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0-174.8 28.8 -15.7 11.7 24 3 A E + 0 0 22 372,-0.1 2,-2.5 375,-0.1 378,-0.1 0.042 360.0 100.9-176.1 -53.3 30.2 -13.5 14.4 25 4 A E S S- 0 0 103 374,-0.1 2,-0.6 1,-0.1 373,-0.0 -0.232 107.9 -34.3 -56.1 75.7 33.7 -14.6 15.5 26 5 A G S S+ 0 0 21 -2,-2.5 2,-0.3 374,-0.2 -1,-0.1 -0.886 110.4 76.3 122.9-105.3 35.6 -12.1 13.5 27 6 A D + 0 0 79 -2,-0.6 -2,-0.0 1,-0.2 375,-0.0 -0.319 32.4 176.3 -62.1 116.2 34.4 -10.8 10.1 28 7 A I S >> S+ 0 0 7 -2,-0.3 3,-1.6 2,-0.2 4,-0.7 0.729 83.0 68.4 -86.9 -23.8 31.6 -8.3 9.9 29 8 A V G >4 S+ 0 0 11 1,-0.3 3,-2.0 2,-0.2 73,-0.7 0.969 96.0 51.6 -60.2 -48.9 32.1 -8.2 6.1 30 9 A A G 34 S+ 0 0 16 1,-0.3 -1,-0.3 71,-0.3 71,-0.2 0.476 107.3 59.1 -66.4 2.5 30.9 -11.8 5.8 31 10 A L G <4 S+ 0 0 43 -3,-1.6 -1,-0.3 70,-0.1 -2,-0.2 0.601 79.6 115.2-106.0 -13.4 27.9 -10.4 7.8 32 11 A K << - 0 0 11 -3,-2.0 70,-1.6 -4,-0.7 71,-1.0 -0.244 43.6-168.0 -64.7 142.6 26.8 -7.8 5.3 33 12 A N > - 0 0 21 69,-0.2 3,-1.0 209,-0.2 -1,-0.0 -0.966 3.5-171.9-132.6 105.3 23.5 -8.0 3.6 34 13 A Y G > S+ 0 0 4 -2,-0.4 3,-1.5 1,-0.2 -1,-0.1 0.513 75.8 82.0 -80.8 -4.8 23.3 -5.5 0.7 35 14 A M G 3 S+ 0 0 13 1,-0.3 -1,-0.2 -21,-0.1 -17,-0.1 0.612 87.1 62.3 -72.1 -9.3 19.6 -6.2 0.1 36 15 A N G < S+ 0 0 20 -3,-1.0 208,-0.6 206,-0.2 -1,-0.3 -0.090 81.7 117.2 -99.2 24.3 19.4 -3.7 3.0 37 16 A A < + 0 0 8 -3,-1.5 205,-0.1 206,-0.2 3,-0.1 -0.722 30.7 165.8 -94.1 146.6 21.0 -1.1 0.8 38 17 A Q + 0 0 10 -2,-0.3 -30,-2.5 1,-0.2 2,-0.5 0.455 54.7 67.5-136.2 -12.7 19.1 2.1 -0.1 39 18 A Y E +G 7 0B 22 202,-0.3 17,-0.4 -32,-0.2 2,-0.3 -0.964 56.9 179.6-122.4 123.7 21.5 4.7 -1.4 40 19 A F E -G 6 0B 13 -34,-2.6 -34,-2.6 -2,-0.5 2,-0.2 -0.883 4.8-177.9-124.0 148.3 23.3 4.2 -4.7 41 20 A G E -H 54 0C 8 13,-2.3 13,-2.3 -2,-0.3 2,-0.3 -0.734 23.1-116.4-130.5-179.2 25.8 6.3 -6.6 42 21 A E E +H 53 0C 103 -38,-0.3 76,-0.5 -2,-0.2 2,-0.3 -0.900 28.6 168.9-124.5 147.0 27.6 6.1 -9.9 43 22 A I E -H 52 0C 0 9,-1.5 9,-2.1 -2,-0.3 2,-0.4 -0.817 24.7-132.5-138.1-178.7 31.3 5.8 -10.7 44 23 A G E -HI 51 116C 0 72,-0.7 72,-2.5 -2,-0.3 2,-0.4 -0.974 10.2-160.9-147.0 123.4 33.1 5.0 -13.9 45 24 A V E > +HI 50 115C 0 5,-2.2 5,-2.0 -2,-0.4 70,-0.2 -0.914 56.9 12.0-105.7 130.6 36.0 2.5 -14.3 46 25 A G T 5S- 0 0 2 68,-1.4 67,-0.1 -2,-0.4 41,-0.1 -0.199 90.8 -48.7 102.4 172.3 38.2 2.8 -17.4 47 26 A T T 5S+ 0 0 51 2,-0.1 41,-3.7 -2,-0.1 42,-0.3 -0.936 131.2 28.8-132.8 112.2 39.0 5.2 -20.3 48 27 A P T 5S- 0 0 77 0, 0.0 2,-0.4 0, 0.0 41,-0.1 0.562 122.8-100.1 -61.8 173.1 36.6 6.2 -21.6 49 28 A P T 5 - 0 0 65 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.575 29.1-152.8 -74.4 124.0 34.6 5.8 -18.4 50 29 A Q E < -H 45 0C 33 -5,-2.0 -5,-2.2 -2,-0.4 2,-0.2 -0.871 24.5-129.2 -94.9 116.8 32.4 2.8 -18.1 51 30 A K E +H 44 0C 91 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.502 30.5 173.6 -76.2 134.5 29.5 3.6 -15.8 52 31 A F E -H 43 0C 2 -9,-2.1 -9,-1.5 -2,-0.2 2,-0.4 -0.999 30.4-133.3-140.5 134.4 28.4 1.4 -12.8 53 32 A T E +H 42 0C 51 -2,-0.3 91,-3.1 -11,-0.2 92,-1.4 -0.742 43.1 167.7 -81.2 130.6 25.9 1.9 -10.0 54 33 A V E -Hj 41 145C 0 -13,-2.3 -13,-2.3 -2,-0.4 2,-0.4 -0.933 39.1-113.0-140.8 166.4 27.7 1.0 -6.8 55 34 A I E - j 0 146C 2 90,-1.6 92,-3.3 -2,-0.3 2,-1.1 -0.878 26.0-134.0-102.3 130.2 27.2 1.3 -3.1 56 35 A F E - j 0 147C 6 -2,-0.4 2,-0.7 -17,-0.4 92,-0.2 -0.816 33.9-165.3 -87.8 96.8 29.6 3.6 -1.4 57 36 A D E > - j 0 148C 0 90,-3.1 92,-3.1 -2,-1.1 3,-1.5 -0.768 32.3-178.2 -96.7 104.5 30.5 1.4 1.5 58 37 A T T 3 S+ 0 0 0 -2,-0.7 156,-0.4 1,-0.3 93,-0.2 0.688 88.5 64.3 -69.4 -12.1 32.3 2.6 4.6 59 38 A G T 3 S+ 0 0 3 91,-0.1 2,-0.3 154,-0.1 -1,-0.3 0.263 102.5 45.2 -96.5 13.4 32.1 -1.0 5.7 60 39 A S < - 0 0 4 -3,-1.5 90,-2.9 87,-0.1 89,-0.3 -0.942 60.9-152.1-146.0 159.5 34.3 -2.5 3.0 61 40 A S + 0 0 4 93,-0.4 2,-0.3 -2,-0.3 94,-0.1 0.298 66.7 88.0-120.9 11.7 37.7 -1.5 1.5 62 41 A N - 0 0 9 92,-0.1 2,-0.4 99,-0.1 -5,-0.2 -0.829 57.6-150.3-116.3 149.1 37.4 -3.0 -2.0 63 42 A L + 0 0 5 -2,-0.3 65,-1.7 63,-0.3 2,-0.3 -0.865 29.0 164.5-108.3 140.8 36.0 -1.8 -5.3 64 43 A W E -kL 128 146C 0 82,-1.3 82,-1.1 -2,-0.4 65,-0.2 -0.935 13.6-177.8-159.4 141.9 34.7 -4.6 -7.5 65 44 A V E -k 129 0C 0 63,-2.0 65,-3.3 -2,-0.3 80,-0.1 -0.915 42.2 -85.7-137.2 155.6 32.5 -4.6 -10.6 66 45 A P E -k 130 0C 0 0, 0.0 16,-2.2 0, 0.0 2,-0.3 -0.360 46.6-129.8 -62.1 153.9 31.1 -7.5 -12.6 67 46 A S B > -q 82 0D 1 63,-2.8 3,-1.4 14,-0.2 16,-0.1 -0.690 13.3-128.8-102.2 156.5 33.6 -8.7 -15.3 68 47 A A T 3 S+ 0 0 32 14,-1.5 -1,-0.1 1,-0.3 15,-0.1 0.741 113.8 68.8 -70.3 -19.2 32.7 -9.2 -19.0 69 48 A K T 3 + 0 0 26 13,-0.3 2,-1.2 1,-0.1 -1,-0.3 0.269 69.8 104.4 -82.0 14.2 34.4 -12.5 -18.1 70 49 A a < + 0 0 0 -3,-1.4 62,-0.1 1,-0.2 -1,-0.1 -0.692 37.7 153.1 -97.2 87.6 31.5 -13.4 -15.8 71 50 A Y + 0 0 130 -2,-1.2 -1,-0.2 60,-0.3 61,-0.1 0.786 61.2 43.4 -89.6 -22.9 29.7 -16.1 -18.0 72 51 A F S S+ 0 0 187 59,-0.5 2,-0.5 4,-0.0 -1,-0.1 0.651 82.1 90.4-102.1 -15.5 27.9 -18.3 -15.6 73 52 A S > - 0 0 20 58,-0.2 3,-1.1 1,-0.2 4,-0.5 -0.722 62.2-147.7 -82.4 126.0 26.2 -16.4 -12.8 74 53 A I G > S+ 0 0 59 -2,-0.5 3,-1.0 1,-0.3 -1,-0.2 0.784 98.2 67.2 -60.0 -24.8 22.6 -15.5 -13.7 75 54 A A G > S+ 0 0 6 1,-0.2 3,-1.6 58,-0.2 4,-0.4 0.842 89.0 60.5 -63.9 -37.4 23.2 -12.3 -11.7 76 55 A a G X S+ 0 0 0 -3,-1.1 3,-0.5 1,-0.3 -1,-0.2 0.707 94.5 66.0 -66.4 -14.6 25.8 -11.0 -14.1 77 56 A Y G < S+ 0 0 32 -3,-1.0 -1,-0.3 -4,-0.5 -2,-0.2 0.236 103.7 45.9 -89.7 12.2 23.0 -11.0 -16.8 78 57 A L G < S+ 0 0 45 -3,-1.6 2,-0.3 60,-0.1 -1,-0.2 0.329 110.4 56.0-128.8 -6.3 21.2 -8.3 -14.8 79 58 A H S < S- 0 0 15 -3,-0.5 65,-0.1 -4,-0.4 368,-0.1 -0.812 87.5 -90.4-128.7 166.1 24.1 -6.0 -14.1 80 59 A S - 0 0 52 -2,-0.3 2,-0.3 -27,-0.1 -2,-0.1 -0.316 36.5-143.9 -74.3 163.4 26.8 -4.1 -16.0 81 60 A R - 0 0 20 -16,-0.1 2,-0.4 -2,-0.1 -14,-0.2 -0.958 12.2-122.5-134.3 143.1 30.2 -5.5 -16.9 82 61 A Y B -q 67 0D 0 -16,-2.2 -14,-1.5 -2,-0.3 2,-0.6 -0.742 20.6-159.8 -83.8 131.8 33.6 -4.0 -17.1 83 62 A K > - 0 0 51 -2,-0.4 3,-1.2 1,-0.2 737,-0.1 -0.914 4.2-169.9-114.5 95.9 35.1 -4.6 -20.6 84 63 A A G > S+ 0 0 17 -2,-0.6 3,-1.8 1,-0.2 6,-0.3 0.893 82.9 56.4 -54.1 -44.0 38.9 -4.2 -20.2 85 64 A G G 3 S+ 0 0 71 1,-0.3 -1,-0.2 734,-0.0 -2,-0.0 0.648 100.2 57.3 -65.5 -19.4 39.6 -4.2 -23.9 86 65 A A G < S+ 0 0 19 -3,-1.2 2,-0.5 733,-0.1 -1,-0.3 0.274 96.1 85.4 -92.0 9.3 37.3 -1.2 -24.6 87 66 A S X - 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