==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-MAR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 28-JAN-09 2W9P . COMPND 2 MOLECULE: MULTICYSTATIN; . SOURCE 2 ORGANISM_SCIENTIFIC: SOLANUM TUBEROSUM; . AUTHOR M.S.NISSEN,G.N.KUMAR,B.YOUN,D.B.KNOWLES,K.S.LAM, . 1218 14 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 63084.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 972 79.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 511 42.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 14 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 13 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 163 13.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 62 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 226 18.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 25 2.1 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 0 0 0 0 0 0 0 0 0 0 1 0 8 5 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 3 10 4 3 0 0 5 14 2 9 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 12 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 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 4 A G 0 0 90 0, 0.0 2,-0.7 0, 0.0 43,-0.3 0.000 360.0 360.0 360.0 25.1 -20.9 -21.6 -3.1 2 5 A I - 0 0 34 41,-0.1 2,-0.5 39,-0.1 41,-0.2 -0.730 360.0-167.2 -81.9 116.8 -22.1 -19.0 -5.6 3 6 A V E -A 42 0A 68 39,-2.3 39,-2.5 -2,-0.7 2,-0.3 -0.910 20.4-129.6-108.7 131.8 -20.3 -19.9 -8.6 4 7 A N E -A 41 0A 83 -2,-0.5 37,-0.2 37,-0.2 3,-0.0 -0.617 27.0-129.5 -72.4 133.7 -20.0 -17.7 -11.7 5 8 A V - 0 0 12 35,-2.6 35,-0.3 -2,-0.3 -1,-0.0 -0.836 14.5-139.6 -93.6 129.9 -21.1 -19.7 -14.7 6 9 A P S S+ 0 0 114 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.765 93.3 43.3 -64.6 -32.4 -18.3 -19.2 -17.3 7 10 A N > + 0 0 57 1,-0.1 3,-2.6 -3,-0.0 6,-0.2 -0.601 66.7 169.6-112.3 68.6 -20.4 -18.9 -20.5 8 11 A P T 3 S+ 0 0 28 0, 0.0 -1,-0.1 0, 0.0 31,-0.1 0.680 74.3 57.8 -60.6 -19.8 -23.2 -16.6 -19.2 9 12 A N T 3 S+ 0 0 73 -3,-0.1 5,-0.1 29,-0.1 28,-0.1 0.464 78.9 129.3 -89.0 -4.7 -24.4 -16.2 -22.8 10 13 A N S X> S- 0 0 27 -3,-2.6 4,-2.6 1,-0.1 3,-0.5 -0.092 72.5-103.8 -62.9 156.4 -25.1 -19.8 -23.7 11 14 A T H 3> S+ 0 0 74 1,-0.2 4,-1.7 2,-0.2 -1,-0.1 0.744 117.6 50.1 -43.0 -42.6 -28.3 -21.1 -25.1 12 15 A K H 3> S+ 0 0 55 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.921 111.4 47.5 -65.9 -46.7 -29.6 -22.7 -21.9 13 16 A F H <> S+ 0 0 25 -3,-0.5 4,-2.7 1,-0.3 -2,-0.2 0.898 111.5 50.8 -63.1 -39.6 -29.0 -19.6 -19.8 14 17 A Q H X S+ 0 0 46 -4,-2.6 4,-2.9 2,-0.2 -1,-0.3 0.880 105.4 55.9 -69.7 -32.1 -30.7 -17.6 -22.4 15 18 A E H X S+ 0 0 130 -4,-1.7 4,-2.2 -5,-0.3 -2,-0.2 0.921 108.4 49.7 -66.3 -34.2 -33.7 -20.0 -22.4 16 19 A L H X S+ 0 0 7 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.973 111.7 48.3 -55.9 -57.8 -33.9 -19.3 -18.7 17 20 A A H X S+ 0 0 5 -4,-2.7 4,-2.8 1,-0.3 -2,-0.2 0.898 109.4 50.8 -53.5 -48.1 -33.8 -15.6 -19.4 18 21 A R H X S+ 0 0 108 -4,-2.9 4,-2.7 1,-0.2 -1,-0.3 0.900 109.5 53.1 -61.8 -37.6 -36.4 -15.8 -22.1 19 22 A F H X S+ 0 0 39 -4,-2.2 4,-2.7 -5,-0.2 -2,-0.2 0.950 108.5 49.0 -60.7 -46.7 -38.6 -17.7 -19.6 20 23 A A H X S+ 0 0 1 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.923 112.7 47.0 -59.9 -43.1 -38.2 -15.0 -16.9 21 24 A I H X S+ 0 0 5 -4,-2.8 4,-2.8 2,-0.2 -1,-0.2 0.913 109.6 54.0 -68.1 -39.9 -39.1 -12.3 -19.4 22 25 A Q H X S+ 0 0 132 -4,-2.7 4,-2.7 1,-0.2 5,-0.2 0.925 110.8 47.3 -54.5 -48.0 -42.2 -14.4 -20.7 23 26 A D H X S+ 0 0 47 -4,-2.7 4,-0.8 1,-0.2 -1,-0.2 0.836 112.0 49.1 -65.1 -37.1 -43.4 -14.6 -17.1 24 27 A Y H X S+ 0 0 49 -4,-2.0 4,-1.4 -5,-0.2 3,-0.5 0.952 109.5 53.2 -65.3 -49.6 -42.9 -10.9 -16.5 25 28 A N H X>S+ 0 0 44 -4,-2.8 5,-1.8 1,-0.3 4,-0.5 0.945 114.9 39.6 -46.8 -59.0 -44.7 -10.0 -19.7 26 29 A K H <5S+ 0 0 154 -4,-2.7 -1,-0.3 3,-0.2 -2,-0.2 0.618 120.2 50.1 -71.1 -11.4 -47.7 -12.0 -18.8 27 30 A K H <5S+ 0 0 134 -4,-0.8 -2,-0.2 -3,-0.5 -3,-0.2 0.900 120.9 25.3 -86.7 -80.5 -47.4 -10.8 -15.1 28 31 A Q H <5S- 0 0 130 -4,-1.4 -2,-0.2 2,-0.1 -3,-0.1 0.183 111.7-112.2 -71.7 19.1 -47.0 -7.0 -15.2 29 32 A N T <5S+ 0 0 144 -4,-0.5 2,-0.3 -5,-0.3 -3,-0.2 0.898 77.5 107.0 60.7 51.0 -48.9 -6.9 -18.6 30 33 A A < - 0 0 43 -5,-1.8 2,-0.6 -6,-0.2 -3,-0.1 -0.825 60.6-131.4-169.4 129.1 -46.0 -5.8 -20.8 31 34 A H + 0 0 173 -2,-0.3 2,-0.3 -6,-0.1 -9,-0.1 -0.645 23.9 179.8 -86.8 116.5 -43.6 -7.0 -23.5 32 35 A L - 0 0 22 -2,-0.6 2,-0.8 -11,-0.2 26,-0.2 -0.827 32.6-108.9-108.5 150.9 -40.0 -6.3 -23.2 33 36 A E - 0 0 111 24,-1.9 2,-0.8 -2,-0.3 24,-0.2 -0.763 21.7-131.9 -95.0 116.1 -37.3 -7.4 -25.8 34 37 A F + 0 0 92 -2,-0.8 21,-0.3 22,-0.2 -1,-0.1 0.240 36.8 166.1 -23.8 -15.8 -35.0 -10.1 -24.6 35 38 A V - 0 0 60 -2,-0.8 2,-0.3 19,-0.1 21,-0.2 0.056 49.9 -82.0 -0.1 -84.5 -31.6 -8.6 -25.7 36 39 A E E - B 0 55A 73 19,-1.3 19,-1.8 -19,-0.0 2,-0.2 -0.951 41.7 -63.7 179.7 170.9 -29.2 -10.9 -23.6 37 40 A N E + B 0 54A 3 -2,-0.3 17,-0.3 17,-0.2 3,-0.1 -0.424 26.1 179.7 -71.7 128.0 -27.4 -12.1 -20.4 38 41 A L E S- 0 0 90 15,-2.0 2,-0.3 1,-0.3 16,-0.2 0.716 75.7 -2.9 -91.1 -36.4 -24.8 -9.8 -18.7 39 42 A N E - B 0 53A 42 14,-2.5 14,-2.0 -31,-0.1 -1,-0.3 -0.973 57.1-163.6-156.0 153.6 -24.0 -12.2 -15.9 40 43 A V E - B 0 52A 0 -35,-0.3 -35,-2.6 -2,-0.3 2,-0.3 -0.896 10.6-173.2-143.2 110.9 -25.2 -15.6 -14.5 41 44 A K E -AB 4 51A 7 10,-2.6 10,-2.4 -2,-0.3 2,-0.3 -0.769 9.0-148.3-108.0 153.9 -24.5 -17.0 -11.1 42 45 A E E +AB 3 50A 41 -39,-2.5 -39,-2.3 -2,-0.3 2,-0.3 -0.916 16.9 170.2-122.4 140.2 -25.3 -20.4 -9.6 43 46 A Q E - B 0 49A 15 6,-1.7 6,-2.8 -2,-0.3 2,-1.2 -0.978 35.6-122.4-146.8 132.7 -26.1 -21.7 -6.1 44 47 A V + 0 0 49 -2,-0.3 4,-0.2 -43,-0.3 -2,-0.0 -0.588 48.7 151.6 -79.5 100.9 -27.3 -25.2 -5.0 45 48 A V S S- 0 0 2 -2,-1.2 734,-0.2 2,-0.1 -1,-0.1 0.535 79.0 -46.4 -94.0-116.1 -30.6 -24.5 -3.3 46 49 A A S S- 0 0 7 732,-0.1 -2,-0.1 733,-0.0 2,-0.0 0.742 138.8 -11.5 -88.4 -27.3 -33.2 -27.3 -3.4 47 50 A G S S- 0 0 10 -4,-0.2 2,-0.3 703,-0.0 26,-0.2 0.269 124.0 -50.1-127.0 -99.7 -32.3 -27.6 -7.0 48 51 A I E - C 0 72A 18 24,-1.8 24,-2.9 -4,-0.2 2,-0.6 -0.958 44.0-148.5-147.3 128.6 -30.3 -24.7 -8.3 49 52 A M E -BC 43 71A 0 -6,-2.8 -6,-1.7 -2,-0.3 2,-0.5 -0.893 15.8-159.6-100.2 126.9 -31.0 -21.0 -7.9 50 53 A Y E -BC 42 70A 17 20,-2.8 20,-2.3 -2,-0.6 2,-0.7 -0.938 6.3-162.2-109.3 123.9 -29.8 -18.9 -10.8 51 54 A Y E -BC 41 69A 3 -10,-2.4 -10,-2.6 -2,-0.5 2,-0.5 -0.910 17.1-173.9-112.0 106.4 -29.2 -15.2 -10.3 52 55 A I E -BC 40 68A 0 16,-2.5 16,-2.2 -2,-0.7 2,-0.8 -0.865 24.5-158.8-106.2 121.3 -29.1 -13.5 -13.8 53 56 A T E +BC 39 67A 31 -14,-2.0 -14,-2.5 -2,-0.5 -15,-2.0 -0.906 38.5 171.2 -90.3 117.1 -28.3 -9.9 -14.6 54 57 A L E -BC 37 66A 0 12,-2.1 12,-2.3 -2,-0.8 2,-0.5 -0.903 27.6-124.9-127.8 161.3 -30.0 -9.8 -18.0 55 58 A A E +BC 36 65A 8 -19,-1.8 -19,-1.3 -21,-0.3 10,-0.2 -0.921 29.3 161.5-122.5 131.7 -30.8 -7.1 -20.6 56 59 A A E - C 0 64A 0 8,-2.6 8,-2.2 -2,-0.5 2,-0.4 -0.654 21.0-115.8-129.2-179.3 -34.1 -6.1 -22.3 57 60 A T E - C 0 63A 16 6,-0.2 -24,-1.9 -24,-0.2 2,-0.3 -0.968 9.6-159.7-145.1 153.5 -35.9 -3.3 -24.2 58 61 A D E > S- C 0 62A 68 4,-2.5 4,-2.2 -2,-0.4 -26,-0.1 -0.781 74.9 -23.3-109.5 151.6 -38.5 -0.7 -24.5 59 62 A D T 4 S- 0 0 141 -2,-0.3 -26,-0.1 2,-0.2 -2,-0.0 -0.130 122.2 -26.8 35.3-122.9 -39.7 0.8 -27.9 60 63 A A T 4 S- 0 0 61 1,-0.1 2,-0.4 3,-0.0 0, 0.0 0.779 132.2 -19.6 -78.9-106.3 -36.9 0.4 -30.5 61 64 A G T 4 S+ 0 0 61 -4,-0.1 2,-1.3 1,-0.1 -2,-0.2 -0.246 90.5 137.4 -96.5 47.2 -33.4 0.2 -28.9 62 65 A K E < -C 58 0A 105 -4,-2.2 -4,-2.5 -2,-0.4 -1,-0.1 -0.673 43.6-161.1 -99.2 84.8 -34.5 1.8 -25.6 63 66 A K E +C 57 0A 129 -2,-1.3 2,-0.3 -6,-0.2 -6,-0.2 -0.077 24.0 174.8 -68.0 159.0 -32.6 -0.5 -23.2 64 67 A K E -C 56 0A 81 -8,-2.2 -8,-2.6 2,-0.0 2,-0.6 -0.930 24.1-128.6-164.7 145.4 -32.8 -1.4 -19.6 65 68 A I E -C 55 0A 41 -2,-0.3 22,-2.9 -10,-0.2 -10,-0.2 -0.834 27.5-179.9-101.6 118.2 -31.0 -3.9 -17.3 66 69 A Y E -CD 54 86A 8 -12,-2.3 -12,-2.1 -2,-0.6 2,-0.4 -0.566 17.1-141.6-109.3 172.0 -32.9 -6.3 -15.1 67 70 A K E -CD 53 85A 32 18,-1.8 18,-2.2 -14,-0.2 2,-0.3 -0.993 17.0-172.2-136.0 142.4 -32.0 -9.0 -12.6 68 71 A A E -CD 52 84A 1 -16,-2.2 -16,-2.5 -2,-0.4 2,-0.5 -0.990 17.3-157.5-139.5 141.3 -33.8 -12.3 -12.1 69 72 A K E -CD 51 83A 7 14,-2.4 13,-2.4 -2,-0.3 14,-1.3 -0.984 22.2-178.7-113.5 129.9 -33.6 -15.2 -9.6 70 73 A I E -CD 50 81A 0 -20,-2.3 -20,-2.8 -2,-0.5 2,-0.7 -1.000 20.0-143.7-134.3 132.6 -35.0 -18.4 -11.0 71 74 A W E -CD 49 80A 0 9,-2.5 9,-1.2 -2,-0.4 2,-0.4 -0.857 24.6-169.2 -98.5 115.1 -35.3 -21.7 -9.2 72 75 A V E +CD 48 79A 2 -24,-2.9 -24,-1.8 -2,-0.7 2,-0.3 -0.839 29.7 178.9-113.0 144.8 -34.6 -24.6 -11.4 73 76 A K E > > + D 0 78A 19 5,-2.6 5,-1.8 -2,-0.4 3,-1.4 -0.833 15.8 178.0-133.0 81.1 -35.0 -28.4 -11.0 74 77 A E G > 5S+ 0 0 58 -2,-0.3 3,-0.8 1,-0.3 -1,-0.1 0.784 75.7 68.9 -61.8 -30.1 -33.8 -29.4 -14.5 75 78 A W G 3 5S+ 0 0 49 1,-0.2 -1,-0.3 674,-0.2 494,-0.1 0.295 114.9 30.6 -71.2 11.0 -34.3 -33.0 -13.7 76 79 A E G < 5S- 0 0 76 -3,-1.4 -1,-0.2 2,-0.2 -2,-0.2 0.316 107.5-119.3-142.2 -4.2 -37.9 -32.0 -13.8 77 80 A D T < 5 + 0 0 115 -3,-0.8 -3,-0.2 1,-0.3 2,-0.2 0.452 66.8 150.1 65.0 7.3 -37.9 -29.1 -16.4 78 81 A F E < +D 73 0A 69 -5,-1.8 -5,-2.6 -6,-0.0 2,-0.3 -0.429 16.5 164.4 -74.5 131.0 -39.2 -27.2 -13.4 79 82 A K E -D 72 0A 68 -7,-0.2 2,-0.3 -2,-0.2 -7,-0.2 -0.978 11.1-175.1-141.2 140.1 -38.2 -23.6 -13.5 80 83 A K E -D 71 0A 71 -9,-1.2 -9,-2.5 -2,-0.3 2,-0.6 -0.944 24.6-133.1-144.1 121.8 -39.7 -20.7 -11.3 81 84 A V E +D 70 0A 19 -2,-0.3 -11,-0.2 -11,-0.2 3,-0.1 -0.612 24.4 178.1 -73.2 114.6 -39.1 -16.9 -11.4 82 85 A V E - 0 0 1 -13,-2.4 2,-0.3 -2,-0.6 -1,-0.2 0.676 66.5 -7.7 -90.3 -24.2 -38.6 -16.0 -7.8 83 86 A E E -D 69 0A 46 -14,-1.3 -14,-2.4 2,-0.0 -1,-0.3 -0.937 55.3-178.5-170.7 151.7 -37.9 -12.3 -8.5 84 87 A F E +D 68 0A 32 -2,-0.3 2,-0.3 -16,-0.2 -16,-0.2 -0.949 16.6 158.8-156.9 129.8 -37.3 -9.9 -11.4 85 88 A K E -D 67 0A 106 -18,-2.2 -18,-1.8 -2,-0.3 2,-0.4 -0.984 36.1-115.5-159.1 141.1 -36.5 -6.2 -11.3 86 89 A L E D 66 0A 86 -2,-0.3 -20,-0.3 -20,-0.2 -2,-0.0 -0.661 360.0 360.0 -86.9 139.1 -35.0 -3.4 -13.3 87 90 A V 0 0 111 -22,-2.9 -22,-0.2 -2,-0.4 -1,-0.1 -0.245 360.0 360.0 -80.5 360.0 -31.9 -1.7 -12.0 88 !* 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 89 4 B G 0 0 60 0, 0.0 2,-0.9 0, 0.0 41,-0.1 0.000 360.0 360.0 360.0 164.4 -33.5 -8.7 15.8 90 5 B I + 0 0 60 41,-0.1 2,-0.4 39,-0.1 41,-0.2 -0.599 360.0 176.1 -79.0 105.3 -35.6 -6.9 13.1 91 6 B V E -E 130 0B 65 39,-2.6 39,-1.6 -2,-0.9 2,-0.8 -0.886 31.8-127.9-105.4 137.2 -37.9 -4.7 15.1 92 7 B N E -E 129 0B 85 -2,-0.4 37,-0.2 37,-0.2 -2,-0.0 -0.815 25.2-131.1 -90.5 115.3 -40.2 -2.3 13.2 93 8 B V - 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