==== 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 2W9Q . 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, . 87 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5417.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 70 80.5 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 . 39 44.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 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 . 1 1.1 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 . 11 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 3 3.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 17 19.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 . 0 1 0 0 0 0 0 1 0 0 2 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 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 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 93 0, 0.0 2,-0.4 0, 0.0 43,-0.4 0.000 360.0 360.0 360.0 125.5 9.0 8.1 30.7 2 5 A I - 0 0 82 41,-0.1 2,-0.3 39,-0.1 41,-0.2 -0.848 360.0-177.0 -99.2 134.5 10.8 10.2 28.0 3 6 A V E -A 42 0A 85 39,-1.4 39,-2.0 -2,-0.4 2,-0.1 -0.972 28.8 -96.8-131.6 153.4 14.6 10.3 28.2 4 7 A N E -A 41 0A 94 -2,-0.3 37,-0.2 37,-0.2 35,-0.0 -0.331 22.1-141.8 -71.3 139.2 17.3 12.1 26.2 5 8 A V - 0 0 11 35,-2.9 35,-0.5 1,-0.1 -1,-0.1 -0.906 13.1-148.1 -95.4 122.4 19.1 10.5 23.4 6 9 A P S S+ 0 0 104 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.824 90.1 37.0 -68.8 -25.4 22.8 11.8 23.6 7 10 A N S > S+ 0 0 119 1,-0.1 3,-1.0 33,-0.0 6,-0.2 -0.457 70.3 158.6-126.0 69.5 23.6 11.7 19.8 8 11 A P T 3 + 0 0 29 0, 0.0 31,-0.2 0, 0.0 -1,-0.1 0.613 67.6 54.5 -75.5 -20.7 20.3 12.8 18.2 9 12 A N T 3 S+ 0 0 63 29,-0.1 2,-0.1 28,-0.1 -2,-0.0 -0.116 85.5 124.8-102.4 39.4 21.6 14.1 14.8 10 13 A N S <> S- 0 0 49 -3,-1.0 4,-2.0 1,-0.1 5,-0.2 -0.277 80.2 -85.1 -80.5-179.9 23.3 10.8 14.1 11 14 A T H > S+ 0 0 110 1,-0.2 4,-1.6 2,-0.2 5,-0.1 0.892 123.9 45.3 -44.0 -58.8 22.9 8.6 11.1 12 15 A K H > S+ 0 0 79 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.848 115.3 46.8 -65.2 -39.2 19.8 6.6 12.3 13 16 A F H > S+ 0 0 7 2,-0.2 4,-2.2 -6,-0.2 -1,-0.2 0.767 106.6 54.2 -76.6 -35.0 17.9 9.6 13.5 14 17 A Q H X S+ 0 0 65 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.838 112.2 48.0 -66.4 -38.1 18.4 11.9 10.5 15 18 A E H X S+ 0 0 131 -4,-1.6 4,-1.5 -5,-0.2 -2,-0.2 0.777 109.5 52.2 -70.8 -32.6 16.9 9.0 8.5 16 19 A L H X S+ 0 0 8 -4,-1.2 4,-1.4 2,-0.2 -2,-0.2 0.915 114.9 42.5 -67.2 -41.5 14.0 8.6 11.0 17 20 A A H X S+ 0 0 1 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.923 111.9 53.3 -70.0 -43.6 13.3 12.4 10.6 18 21 A R H X S+ 0 0 170 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.827 107.9 52.7 -56.7 -40.3 13.7 12.4 6.8 19 22 A F H X S+ 0 0 58 -4,-1.5 4,-2.1 2,-0.2 -1,-0.2 0.858 110.3 46.7 -58.3 -48.8 11.2 9.5 6.6 20 23 A A H X S+ 0 0 0 -4,-1.4 4,-3.0 2,-0.2 -2,-0.2 0.888 111.7 50.6 -61.0 -38.6 8.6 11.5 8.6 21 24 A I H X S+ 0 0 7 -4,-2.1 4,-2.9 1,-0.2 -2,-0.2 0.962 112.7 46.8 -67.7 -48.2 9.2 14.7 6.5 22 25 A Q H X S+ 0 0 115 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.851 111.7 51.1 -59.4 -34.4 8.7 12.4 3.4 23 26 A D H X S+ 0 0 48 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.956 114.8 45.5 -62.3 -47.1 5.5 10.9 5.1 24 27 A Y H X S+ 0 0 64 -4,-3.0 4,-2.4 2,-0.2 6,-0.3 0.871 110.7 49.5 -61.2 -49.7 4.3 14.5 5.7 25 28 A N H X>S+ 0 0 34 -4,-2.9 4,-1.6 2,-0.2 5,-1.4 0.932 113.7 47.4 -62.9 -42.7 5.1 15.9 2.2 26 29 A K H <5S+ 0 0 138 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.920 118.3 40.0 -61.7 -45.9 3.3 13.0 0.5 27 30 A K H <5S+ 0 0 126 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.776 126.7 34.4 -77.3 -24.4 0.1 13.2 2.8 28 31 A Q H <5S- 0 0 120 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.517 100.6-124.9-105.0 -10.6 0.0 17.1 2.8 29 32 A N T <5 + 0 0 141 -4,-1.6 2,-0.2 -5,-0.2 -3,-0.2 0.941 65.3 145.7 56.8 48.0 1.3 17.8 -0.7 30 33 A A < - 0 0 24 -5,-1.4 -1,-0.2 -6,-0.3 -2,-0.1 -0.664 54.0-138.4-114.4 169.4 3.9 19.9 1.0 31 34 A H + 0 0 119 -2,-0.2 28,-0.6 -3,-0.1 26,-0.1 -0.077 38.3 153.4-126.2 37.6 7.6 20.8 0.3 32 35 A L E - B 0 58A 7 -11,-0.2 2,-0.4 26,-0.1 26,-0.2 -0.361 27.4-153.8 -66.2 144.9 9.5 20.7 3.6 33 36 A E E - B 0 57A 105 24,-2.0 24,-2.6 -2,-0.1 -2,-0.0 -0.966 13.2-129.1-124.9 115.4 13.2 20.0 3.6 34 37 A F E + B 0 56A 36 -2,-0.4 22,-0.2 22,-0.2 3,-0.1 -0.378 30.8 166.8 -64.0 140.0 15.0 18.5 6.6 35 38 A V E - 0 0 62 20,-2.4 2,-0.3 1,-0.2 -1,-0.2 0.624 59.1 -27.4-112.2 -66.6 18.1 20.2 7.7 36 39 A E E - B 0 55A 80 19,-1.0 19,-3.1 -19,-0.0 -1,-0.2 -1.000 51.2-112.9-160.3 145.4 19.0 18.8 11.2 37 40 A N E - B 0 54A 6 -2,-0.3 17,-0.3 17,-0.3 3,-0.1 -0.612 21.3-170.2 -80.6 151.0 17.6 17.2 14.3 38 41 A L E - 0 0 80 15,-4.0 2,-0.3 1,-0.4 16,-0.2 0.592 67.3 -4.5-113.2 -26.8 17.9 19.4 17.4 39 42 A N E - B 0 53A 41 14,-1.6 14,-2.8 -31,-0.2 -1,-0.4 -0.932 56.1-156.8-169.3 139.9 17.0 16.9 20.1 40 43 A V E + B 0 52A 0 -35,-0.5 -35,-2.9 -2,-0.3 2,-0.3 -0.995 13.2 176.9-132.0 136.5 15.8 13.3 20.4 41 44 A K E -AB 4 51A 87 10,-1.1 10,-2.0 -2,-0.4 2,-0.3 -0.898 10.0-157.6-131.0 157.9 13.9 11.7 23.3 42 45 A E E -AB 3 50A 55 -39,-2.0 -39,-1.4 -2,-0.3 2,-0.4 -0.995 13.7-169.3-149.8 145.6 12.5 8.3 23.7 43 46 A Q E - B 0 49A 49 6,-1.9 6,-3.2 -2,-0.3 2,-0.5 -0.968 28.9-123.0-130.7 145.2 9.9 6.3 25.6 44 47 A V E + B 0 48A 120 -2,-0.4 4,-0.2 -43,-0.4 2,-0.1 -0.806 50.9 140.1 -90.1 126.0 9.6 2.5 25.7 45 48 A V S S- 0 0 78 2,-3.5 2,-1.4 -2,-0.5 -1,-0.1 -0.116 82.5 -34.9-132.3-132.4 6.1 1.5 24.5 46 49 A A S S- 0 0 60 -2,-0.1 2,-0.3 2,-0.1 -2,-0.0 -0.648 139.3 -21.3 -92.9 72.5 5.5 -1.6 22.2 47 50 A G S S- 0 0 14 -2,-1.4 -2,-3.5 26,-0.1 2,-0.4 -0.879 116.2 -40.7 114.1-158.3 8.8 -0.6 20.8 48 51 A I E -BC 44 72A 28 24,-2.6 24,-2.4 -2,-0.3 2,-0.6 -0.859 41.2-148.6-115.7 144.5 10.2 2.8 21.1 49 52 A M E -BC 43 71A 17 -6,-3.2 -6,-1.9 -2,-0.4 2,-0.5 -0.960 18.2-156.5-109.6 111.6 8.5 6.1 20.8 50 53 A Y E -BC 42 70A 15 20,-2.7 20,-2.9 -2,-0.6 2,-0.7 -0.853 12.8-169.2-101.5 120.0 10.7 8.9 19.4 51 54 A Y E -BC 41 69A 37 -10,-2.0 -10,-1.1 -2,-0.5 2,-0.5 -0.844 18.6-178.5-101.4 92.2 10.1 12.6 20.0 52 55 A I E -BC 40 68A 0 16,-2.3 16,-1.8 -2,-0.7 2,-0.5 -0.796 16.1-159.6-101.6 131.6 12.5 14.4 17.6 53 56 A T E +BC 39 67A 28 -14,-2.8 -15,-4.0 -2,-0.5 -14,-1.6 -0.959 30.2 160.9-111.8 126.0 12.8 18.2 17.5 54 57 A L E -BC 37 66A 0 12,-2.3 12,-2.7 -2,-0.5 2,-0.5 -0.916 40.1-113.2-144.5 165.5 14.2 19.3 14.1 55 58 A A E +BC 36 65A 3 -19,-3.1 -20,-2.4 -2,-0.3 -19,-1.0 -0.885 33.4 172.3-104.9 132.1 14.8 22.1 11.7 56 59 A A E -BC 34 64A 0 8,-2.6 8,-2.4 -2,-0.5 2,-0.5 -0.974 26.1-126.5-131.7 151.5 13.1 22.0 8.2 57 60 A T E -BC 33 63A 21 -24,-2.6 -24,-2.0 -2,-0.3 2,-0.7 -0.853 12.8-145.8-103.2 141.0 12.9 24.6 5.4 58 61 A D E > -BC 32 62A 56 4,-2.3 4,-2.5 -2,-0.5 2,-1.2 -0.938 45.9 -83.5-113.7 112.6 9.7 25.6 3.9 59 62 A D T 4 S+ 0 0 92 -2,-0.7 -27,-0.1 -28,-0.6 -1,-0.0 0.006 131.7 58.5 -43.7 80.4 10.0 26.4 0.3 60 63 A A T 4 S- 0 0 63 -2,-1.2 -1,-0.4 2,-0.0 3,-0.1 -0.177 125.3-106.9-173.3 -0.9 11.1 29.6 0.3 61 64 A G T 4 + 0 0 47 1,-0.2 2,-0.5 -4,-0.0 -2,-0.2 0.800 67.8 158.1 62.5 29.0 13.9 27.9 2.3 62 65 A K E < -C 58 0A 119 -4,-2.5 -4,-2.3 1,-0.0 -1,-0.2 -0.735 40.1-124.6 -84.3 128.1 12.5 29.5 5.4 63 66 A K E +C 57 0A 143 -2,-0.5 2,-0.3 -6,-0.2 -6,-0.2 -0.481 33.7 172.4 -83.0 138.9 13.5 27.6 8.5 64 67 A K E -C 56 0A 75 -8,-2.4 -8,-2.6 -2,-0.2 2,-0.5 -0.972 30.8-123.7-138.2 149.6 11.0 26.3 11.0 65 68 A I E +C 55 0A 74 -2,-0.3 22,-1.4 -10,-0.2 2,-0.3 -0.857 36.6 178.8 -95.2 127.4 11.3 24.0 14.1 66 69 A Y E -CD 54 86A 5 -12,-2.7 -12,-2.3 -2,-0.5 2,-0.4 -0.797 19.3-144.0-125.2 164.0 9.1 20.9 13.9 67 70 A K E -CD 53 85A 34 18,-3.0 18,-2.0 -2,-0.3 2,-0.4 -0.980 12.1-170.8-139.5 124.3 8.4 17.9 16.1 68 71 A A E -CD 52 84A 0 -16,-1.8 -16,-2.3 -2,-0.4 2,-0.6 -0.847 10.2-159.1-112.0 140.6 7.8 14.4 15.0 69 72 A K E -CD 51 83A 26 14,-2.6 13,-3.1 -2,-0.4 14,-1.7 -0.988 21.1-177.5-117.9 111.9 6.7 11.5 17.1 70 73 A I E -CD 50 81A 0 -20,-2.9 -20,-2.7 -2,-0.6 2,-0.6 -0.975 18.8-147.0-123.9 130.9 7.5 8.3 15.4 71 74 A W E -CD 49 80A 64 9,-3.3 9,-2.5 -2,-0.5 2,-0.4 -0.859 24.4-178.9 -94.1 122.3 6.7 4.8 16.6 72 75 A V E -CD 48 79A 6 -24,-2.4 -24,-2.6 -2,-0.6 2,-0.4 -0.975 26.5-172.6-140.0 135.0 9.2 2.2 15.6 73 76 A K E > > - D 0 78A 26 5,-2.0 5,-2.5 -2,-0.4 3,-0.9 -0.912 12.7-167.8-125.4 95.1 9.6 -1.4 16.0 74 77 A E G > 5S+ 0 0 85 -2,-0.4 3,-1.2 1,-0.3 -1,-0.1 0.806 81.6 56.3 -45.6 -54.4 13.1 -2.3 14.8 75 78 A W G 3 5S+ 0 0 171 1,-0.3 -1,-0.3 2,-0.1 -3,-0.0 0.644 114.8 36.4 -62.1 -31.1 12.6 -6.0 14.7 76 79 A E G < 5S- 0 0 84 -3,-0.9 -1,-0.3 2,-0.1 -2,-0.2 0.152 111.6-119.1-111.1 21.6 9.5 -6.0 12.4 77 80 A D T < 5 + 0 0 151 -3,-1.2 2,-0.5 1,-0.2 -3,-0.2 0.933 57.5 162.0 29.4 66.2 11.0 -3.0 10.5 78 81 A F E < +D 73 0A 37 -5,-2.5 -5,-2.0 2,-0.0 2,-0.4 -0.951 18.8 175.2-112.1 119.6 8.1 -0.9 11.4 79 82 A K E +D 72 0A 101 -2,-0.5 2,-0.4 -7,-0.2 -7,-0.2 -0.984 5.1 171.0-124.5 128.2 8.1 2.9 11.2 80 83 A K E -D 71 0A 105 -9,-2.5 -9,-3.3 -2,-0.4 2,-0.6 -0.923 28.2-141.5-142.5 120.3 5.0 5.0 11.9 81 84 A V E +D 70 0A 26 -2,-0.4 -11,-0.3 -11,-0.2 3,-0.1 -0.632 21.0 176.2 -73.6 114.2 4.6 8.8 12.3 82 85 A V E + 0 0 69 -13,-3.1 2,-0.3 -2,-0.6 -1,-0.2 0.824 66.9 2.6 -89.5 -36.7 2.1 9.2 15.1 83 86 A E E -D 69 0A 106 -14,-1.7 -14,-2.6 2,-0.0 -1,-0.3 -0.993 52.8-178.6-148.9 160.1 2.4 13.1 15.0 84 87 A F E +D 68 0A 31 -2,-0.3 2,-0.3 -16,-0.2 -16,-0.2 -0.902 27.0 131.0-158.5 119.5 4.1 16.0 13.2 85 88 A K E -D 67 0A 87 -18,-2.0 -18,-3.0 -2,-0.3 2,-0.2 -0.949 55.6 -80.7-158.6 174.2 3.8 19.7 14.1 86 89 A L E D 66 0A 97 -2,-0.3 -20,-0.2 -20,-0.3 -2,-0.0 -0.611 360.0 360.0 -80.8 150.9 5.4 23.0 14.7 87 90 A V 0 0 114 -22,-1.4 -21,-0.1 -2,-0.2 -1,-0.1 0.830 360.0 360.0 -86.9 360.0 6.8 23.4 18.3