==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 21-MAY-02 1LU0 . COMPND 2 MOLECULE: TRYPSIN INHIBITOR I; . SOURCE 2 ORGANISM_SCIENTIFIC: CUCURBITA MAXIMA; . AUTHOR R.THAIMATTAM,E.TYKARSKA,A.BIERZYNSKI,G.M.SHELDRICK,M.JASKOLS . 58 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4927.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 28 48.3 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 . 8 13.8 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 . 2 3.4 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 . 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 . 9 15.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 8 13.8 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+4), 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 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 0 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 . 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 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 1 A R 0 0 182 0, 0.0 2,-0.7 0, 0.0 47,-0.0 0.000 360.0 360.0 360.0 138.4 43.9 57.0 10.7 2 2 A V + 0 0 39 18,-0.0 17,-2.6 2,-0.0 18,-0.2 -0.913 360.0 153.1-105.9 105.4 45.0 53.6 11.9 3 3 A a - 0 0 36 -2,-0.7 15,-0.1 16,-0.2 18,-0.0 -0.956 39.5-128.2-134.4 106.5 42.1 51.3 12.6 4 4 A P - 0 0 46 0, 0.0 2,-2.1 0, 0.0 13,-0.1 -0.223 20.5-115.2 -58.4 150.7 42.7 47.6 12.3 5 5 A R S S+ 0 0 256 2,-0.1 2,-0.4 24,-0.0 24,-0.0 -0.503 70.7 131.1 -85.7 72.2 40.4 45.5 10.2 6 6 A I - 0 0 95 -2,-2.1 2,-0.7 11,-0.1 11,-0.1 -0.990 61.4-122.0-129.8 130.2 39.2 43.5 13.2 7 7 A L + 0 0 142 -2,-0.4 2,-0.4 20,-0.1 22,-0.1 -0.638 46.9 158.9 -77.1 115.5 35.6 42.9 14.0 8 8 A L - 0 0 60 -2,-0.7 20,-2.8 20,-0.3 2,-0.2 -0.999 31.7-142.2-142.1 132.4 34.9 44.3 17.5 9 9 A E B -A 27 0A 138 -2,-0.4 2,-0.3 18,-0.2 18,-0.3 -0.495 26.5-176.4 -82.0 163.4 31.8 45.4 19.3 10 10 A b - 0 0 14 16,-1.7 3,-0.1 -2,-0.2 11,-0.0 -0.997 39.8-169.4-163.2 151.1 31.8 48.3 21.6 11 11 A K S S+ 0 0 186 1,-0.3 2,-0.3 -2,-0.3 -1,-0.1 0.487 90.1 15.2-109.4 -28.3 29.9 50.4 24.0 12 12 A K S > S- 0 0 140 14,-0.1 3,-2.0 1,-0.1 -1,-0.3 -0.964 84.3-102.8-138.6 162.7 32.6 53.3 24.2 13 13 A D G > S+ 0 0 96 -2,-0.3 3,-2.2 1,-0.3 -1,-0.1 0.845 116.4 69.6 -59.2 -32.2 35.6 54.3 22.1 14 14 A S G 3 S+ 0 0 104 1,-0.3 -1,-0.3 8,-0.1 7,-0.0 0.709 87.6 65.2 -60.1 -20.4 37.8 52.7 24.8 15 15 A D G < S+ 0 0 79 -3,-2.0 -1,-0.3 2,-0.1 -2,-0.2 0.591 93.2 82.2 -74.3 -11.5 36.6 49.3 23.7 16 16 A c S < S- 0 0 18 -3,-2.2 2,-0.2 -4,-0.3 6,-0.1 -0.529 78.5-115.3 -99.9 163.4 38.2 49.8 20.4 17 17 A L > - 0 0 77 -2,-0.2 3,-2.5 -11,-0.1 -1,-0.1 -0.633 69.1 -27.3 -92.6 150.3 41.8 49.3 19.2 18 18 A A T 3 S- 0 0 60 1,-0.3 -15,-0.2 -2,-0.2 -2,-0.1 -0.198 126.6 -20.0 55.1-128.6 44.3 51.9 17.9 19 19 A E T 3 S+ 0 0 57 -17,-2.6 -1,-0.3 2,-0.1 -16,-0.2 0.146 100.3 124.7-104.6 20.1 42.4 54.8 16.4 20 20 A a < - 0 0 12 -3,-2.5 2,-0.3 -18,-0.2 -4,-0.2 -0.459 47.8-151.1 -67.7 152.0 39.2 53.0 15.8 21 21 A V - 0 0 55 -2,-0.1 8,-2.4 6,-0.1 2,-0.8 -0.837 21.7-102.5-123.8 159.6 36.1 54.7 17.3 22 22 A b B -B 28 0B 28 -2,-0.3 6,-0.2 6,-0.2 2,-0.2 -0.738 35.7-153.6 -85.9 115.0 32.9 53.2 18.6 23 23 A L > - 0 0 87 4,-2.4 3,-2.5 -2,-0.8 4,-0.3 -0.549 23.9-117.3 -87.7 152.9 30.1 53.7 16.1 24 24 A E T 3 S+ 0 0 204 1,-0.3 -1,-0.1 -2,-0.2 -2,-0.0 0.777 111.0 71.5 -66.3 -24.1 26.5 53.9 17.3 25 25 A H T 3 S- 0 0 179 2,-0.2 -1,-0.3 1,-0.1 3,-0.1 0.622 122.7-104.2 -64.4 -15.0 25.5 50.7 15.3 26 26 A G S < S+ 0 0 23 -3,-2.5 -16,-1.7 1,-0.3 2,-0.3 0.482 84.6 98.9 108.2 15.8 27.7 49.0 18.0 27 27 A Y B S-A 9 0A 92 -4,-0.3 -4,-2.4 -18,-0.3 -1,-0.3 -0.940 71.4-106.9-129.6 152.7 31.0 48.2 16.3 28 28 A c B B 22 0B 22 -20,-2.8 -20,-0.3 -2,-0.3 -6,-0.2 -0.484 360.0 360.0 -71.9 146.2 34.4 49.7 16.1 29 29 A G 0 0 31 -8,-2.4 -7,-0.2 -2,-0.2 -1,-0.1 0.377 360.0 360.0-170.5 360.0 35.4 51.5 12.9 30 !* 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 31 1 B R 0 0 176 0, 0.0 2,-0.7 0, 0.0 -13,-0.1 0.000 360.0 360.0 360.0 137.2 50.4 57.5 17.6 32 2 B V + 0 0 30 18,-0.0 17,-2.7 2,-0.0 18,-0.2 -0.866 360.0 152.9-104.2 110.2 50.1 53.9 16.4 33 3 B d - 0 0 28 -2,-0.7 2,-0.2 16,-0.2 15,-0.1 -0.851 34.5-144.5-138.1 102.8 53.4 52.0 16.0 34 4 B P - 0 0 52 0, 0.0 2,-1.8 0, 0.0 13,-0.2 -0.482 24.8-122.4 -62.3 141.9 53.3 48.3 16.4 35 5 B R + 0 0 228 -2,-0.2 2,-0.5 2,-0.1 24,-0.0 -0.283 59.1 143.6 -89.2 54.9 56.6 47.3 18.0 36 6 B I - 0 0 105 -2,-1.8 2,-0.6 11,-0.0 11,-0.2 -0.815 57.2-116.0 -90.8 127.8 57.7 44.9 15.3 37 7 B L + 0 0 138 -2,-0.5 2,-0.3 20,-0.1 22,-0.1 -0.530 50.4 158.3 -71.4 119.3 61.5 45.1 14.8 38 8 B L - 0 0 64 -2,-0.6 20,-2.5 20,-0.2 2,-0.2 -0.999 36.2-131.3-146.8 131.7 62.1 46.4 11.3 39 9 B E B +C 57 0C 146 -2,-0.3 2,-0.3 18,-0.2 18,-0.2 -0.473 36.4 170.8 -75.7 156.5 65.1 48.1 9.7 40 10 B e - 0 0 17 16,-2.1 3,-0.1 -2,-0.2 11,-0.0 -0.997 43.0-167.0-160.1 160.7 64.5 51.2 7.7 41 11 B K S S+ 0 0 181 1,-0.4 2,-0.3 -2,-0.3 -1,-0.1 0.570 88.2 21.5-113.7 -30.4 65.9 54.3 5.9 42 12 B K S > S- 0 0 131 1,-0.0 3,-2.1 9,-0.0 -1,-0.4 -0.911 83.7-105.8-133.7 162.2 62.6 56.2 5.6 43 13 B D G > S+ 0 0 87 -2,-0.3 3,-2.1 1,-0.3 7,-0.1 0.830 115.5 68.5 -59.2 -31.4 59.3 56.2 7.3 44 14 B S G 3 S+ 0 0 99 1,-0.3 -1,-0.3 8,-0.0 7,-0.0 0.655 88.9 64.9 -67.5 -10.7 57.8 54.5 4.3 45 15 B D G < S+ 0 0 80 -3,-2.1 -1,-0.3 2,-0.1 2,-0.2 0.433 97.8 77.7 -80.4 -2.4 59.8 51.4 5.3 46 16 B f S < S- 0 0 19 -3,-2.1 2,-0.2 4,-0.2 6,-0.1 -0.669 82.2-107.8-115.5 162.0 57.8 51.2 8.5 47 17 B L S > S- 0 0 77 -2,-0.2 3,-2.6 -13,-0.2 -2,-0.1 -0.566 73.7 -29.0 -81.4 152.7 54.4 50.0 9.5 48 18 B A T 3 S- 0 0 59 1,-0.3 -15,-0.2 -2,-0.2 -2,-0.1 -0.172 126.2 -20.8 53.0-131.1 51.4 52.2 10.5 49 19 B E T 3 S+ 0 0 61 -17,-2.7 -1,-0.3 2,-0.1 -16,-0.2 0.069 97.2 134.0-104.2 23.9 52.7 55.5 12.1 50 20 B d < - 0 0 8 -3,-2.6 2,-0.3 -18,-0.2 -4,-0.2 -0.397 44.2-146.6 -67.1 150.8 56.1 54.2 13.0 51 21 B V - 0 0 50 8,-3.1 8,-2.3 -2,-0.1 2,-0.8 -0.868 19.9-108.1-119.5 150.7 59.0 56.5 12.1 52 22 B e B -D 58 0D 25 -2,-0.3 6,-0.2 6,-0.2 -9,-0.2 -0.704 43.0-158.3 -83.7 112.2 62.5 55.6 11.0 53 23 B L > - 0 0 59 4,-2.2 3,-1.9 -2,-0.8 -13,-0.1 -0.334 30.1 -96.2 -91.1 172.3 64.7 56.5 13.9 54 24 B E T 3 S+ 0 0 182 1,-0.3 4,-0.1 2,-0.1 -1,-0.1 0.649 116.3 64.1 -75.2 -11.2 68.4 57.2 13.9 55 25 B H T 3 S- 0 0 125 2,-0.2 -1,-0.3 -16,-0.0 3,-0.1 0.336 118.5-104.6 -87.8 5.2 69.5 53.7 14.9 56 26 B G S < S+ 0 0 25 -3,-1.9 -16,-2.1 1,-0.3 2,-0.3 0.605 87.5 103.7 83.7 15.2 68.1 52.4 11.7 57 27 B Y B S-C 39 0C 76 -18,-0.2 -4,-2.2 -4,-0.1 -1,-0.3 -0.913 74.0-104.2-125.2 154.8 65.0 50.8 13.1 58 28 B f B D 52 0D 17 -20,-2.5 -20,-0.2 -2,-0.3 -6,-0.2 -0.442 360.0 360.0 -67.8 147.7 61.4 51.8 13.1 59 29 B G 0 0 24 -8,-2.3 -8,-3.1 -2,-0.1 -13,-0.0 -0.962 360.0 360.0-166.0 360.0 59.9 53.2 16.2