==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PROTEINASE INHIBITOR(TRYPSIN) 17-NOV-92 1SHP . COMPND 2 MOLECULE: TRYPSIN INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: STICHODACTYLA HELIANTHUS; . AUTHOR W.ANTUCH,K.BERNDT,M.CHAVEZ,J.DELFIN,K.WUTHRICH . 55 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 3416.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 28 50.9 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 . 9 16.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 1.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), 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-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 . 5 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 7 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 1.8 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 1 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 . 1 0 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 S > 0 0 123 0, 0.0 3,-2.7 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 175.4 -13.2 -0.4 2.2 2 2 A I G > + 0 0 68 1,-0.3 3,-2.4 2,-0.2 39,-0.2 0.737 360.0 86.3 -53.1 -22.6 -9.4 -0.9 2.6 3 3 A a G 3 S+ 0 0 21 1,-0.3 20,-0.3 49,-0.1 -1,-0.3 0.819 79.3 64.3 -34.5 -42.6 -9.4 2.4 0.5 4 4 A S G < S+ 0 0 101 -3,-2.7 -1,-0.3 18,-0.1 -2,-0.2 0.631 80.4 96.8 -72.0 -17.4 -9.7 4.1 3.9 5 5 A E < - 0 0 35 -3,-2.4 18,-0.5 -4,-0.1 19,-0.1 -0.543 64.7-142.6 -73.4 143.3 -6.3 3.0 5.2 6 6 A P - 0 0 58 0, 0.0 2,-0.2 0, 0.0 35,-0.2 -0.260 47.6 -61.2 -79.2-179.2 -3.2 5.3 5.0 7 7 A K + 0 0 85 13,-0.1 2,-0.3 -2,-0.1 35,-0.1 -0.478 56.4 174.6 -63.5 134.6 0.3 4.0 4.2 8 8 A K - 0 0 97 33,-0.3 31,-0.3 -2,-0.2 23,-0.0 -0.976 14.2-165.0-139.3 128.3 1.6 1.6 6.8 9 9 A V - 0 0 52 -2,-0.3 2,-0.3 1,-0.2 30,-0.2 0.928 31.6-126.9 -75.5 -85.5 5.0 -0.2 6.3 10 10 A G - 0 0 24 1,-0.1 27,-0.3 28,-0.1 -1,-0.2 -0.904 26.9 -78.7 155.0 179.2 5.2 -3.1 8.8 11 11 A R S S+ 0 0 214 25,-1.3 26,-0.2 -2,-0.3 -1,-0.1 0.954 112.3 71.0 -72.1 -48.7 7.6 -4.4 11.4 12 12 A b S S- 0 0 54 24,-2.4 0, 0.0 22,-0.3 0, 0.0 -0.257 70.7-155.5 -71.1 150.3 9.8 -6.0 8.8 13 13 A K + 0 0 141 -4,-0.1 21,-0.1 2,-0.0 -1,-0.1 0.040 37.4 146.2-118.4 20.2 11.8 -3.5 6.7 14 14 A G - 0 0 30 1,-0.1 2,-2.3 22,-0.1 20,-0.1 -0.308 61.2-106.8 -64.3 147.9 12.4 -5.5 3.5 15 15 A Y + 0 0 182 18,-0.1 -1,-0.1 17,-0.1 -2,-0.0 -0.456 61.4 147.8 -81.7 73.3 12.5 -3.7 0.2 16 16 A F - 0 0 108 -2,-2.3 17,-3.0 2,-0.0 2,-0.4 -0.892 37.3-152.7 -99.3 93.1 9.1 -4.8 -1.1 17 17 A P E +A 32 0A 66 0, 0.0 2,-0.2 0, 0.0 15,-0.2 -0.600 28.9 163.7 -65.6 125.2 7.9 -1.8 -3.2 18 18 A R E -A 31 0A 34 13,-3.1 13,-2.8 -2,-0.4 2,-0.4 -0.780 33.3-114.8-132.8 176.5 4.1 -1.9 -3.1 19 19 A F E -AB 30 43A 60 24,-3.2 24,-3.2 11,-0.3 2,-0.3 -0.944 22.1-169.6-118.2 139.4 1.3 0.6 -3.9 20 20 A Y E -A 29 0A 10 9,-2.8 9,-2.5 -2,-0.4 2,-1.3 -0.930 36.4-111.4-118.3 148.9 -1.3 2.0 -1.5 21 21 A F E -A 28 0A 18 -2,-0.3 2,-2.2 7,-0.2 7,-0.3 -0.776 35.4-145.1 -70.8 100.0 -4.4 4.0 -2.4 22 22 A D E >>> +A 27 0A 8 5,-1.6 4,-2.3 -2,-1.3 5,-2.1 -0.592 28.2 173.6 -71.9 78.0 -3.0 7.1 -0.9 23 23 A S T 345S+ 0 0 56 -2,-2.2 -1,-0.2 -18,-0.5 5,-0.1 0.651 73.1 72.6 -61.7 -18.9 -6.4 8.3 0.3 24 24 A E T 345S+ 0 0 104 1,-0.2 -1,-0.2 -19,-0.1 -2,-0.1 0.919 118.7 16.8 -62.1 -44.4 -4.5 11.1 2.0 25 25 A T T <45S- 0 0 79 -3,-0.8 -2,-0.2 2,-0.2 -1,-0.2 0.619 107.0-115.5 -94.6 -24.5 -4.0 12.5 -1.6 26 26 A G T <5S+ 0 0 41 -4,-2.3 -3,-0.3 1,-0.3 2,-0.2 0.609 79.8 119.0 82.4 19.4 -6.7 10.5 -3.4 27 27 A K E S+ 0 0 26 2,-0.1 3,-1.2 -25,-0.1 2,-0.4 0.761 94.4 69.7 -32.4 -63.5 6.2 -8.5 4.6 36 36 A b T 3 S+ 0 0 63 1,-0.2 -24,-2.4 -26,-0.1 -25,-1.3 -0.538 105.4 20.8 -74.5 121.7 5.7 -8.8 8.3 37 37 A G T 3 S+ 0 0 52 -2,-0.4 -1,-0.2 -27,-0.3 -2,-0.1 0.576 87.2 159.7 97.5 19.0 3.2 -6.3 9.8 38 38 A G < - 0 0 38 -3,-1.2 2,-0.2 -28,-0.1 -1,-0.2 -0.165 25.6-150.3 -65.2 162.9 1.4 -5.5 6.6 39 39 A N - 0 0 33 -31,-0.3 3,-0.1 -30,-0.2 -1,-0.1 -0.482 30.7 -97.1-118.8-169.2 -2.1 -4.0 6.2 40 40 A G S S+ 0 0 35 1,-0.2 2,-2.5 -2,-0.2 -38,-0.1 0.896 108.3 72.1 -84.4 -44.1 -4.9 -4.4 3.6 41 41 A N S S+ 0 0 0 -39,-0.2 -33,-0.3 -35,-0.2 2,-0.2 -0.455 74.7 111.8 -72.7 74.0 -4.2 -1.2 1.5 42 42 A N + 0 0 18 -2,-2.5 2,-0.3 -22,-0.1 -22,-0.2 -0.784 42.5 173.5-159.3 96.4 -1.1 -2.8 0.1 43 43 A F B -B 19 0A 19 -24,-3.2 -24,-3.2 -2,-0.2 -2,-0.0 -0.877 39.6-131.6-125.2 141.4 -1.1 -3.8 -3.6 44 44 A E S S+ 0 0 121 -2,-0.3 2,-0.3 -26,-0.2 -1,-0.1 0.818 90.8 11.5 -55.5 -34.6 1.6 -5.1 -6.0 45 45 A T S > S- 0 0 49 -26,-0.1 4,-2.7 1,-0.1 5,-0.2 -0.930 71.8-111.0-141.1 160.0 0.6 -2.5 -8.6 46 46 A L H > S+ 0 0 86 -2,-0.3 4,-3.0 2,-0.2 5,-0.2 0.933 119.0 65.4 -51.4 -48.1 -1.3 0.7 -9.3 47 47 A H H > S+ 0 0 124 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.905 108.9 35.2 -39.4 -56.5 -3.4 -1.7 -11.4 48 48 A Q H > S+ 0 0 73 1,-0.2 4,-3.0 2,-0.2 5,-0.4 0.958 116.4 52.2 -70.1 -50.3 -4.5 -3.5 -8.2 49 49 A c H X S+ 0 0 0 -4,-2.7 4,-0.7 2,-0.2 5,-0.4 0.808 118.6 41.4 -52.9 -32.8 -4.7 -0.4 -6.0 50 50 A R H >X S+ 0 0 92 -4,-3.0 4,-2.4 -5,-0.2 3,-1.5 0.975 114.9 46.3 -73.8 -72.7 -6.9 1.1 -8.7 51 51 A A H 3< S+ 0 0 60 -4,-2.9 -2,-0.2 1,-0.3 -3,-0.2 0.762 116.6 45.8 -41.8 -45.2 -9.1 -1.9 -9.7 52 52 A I H 3< S+ 0 0 90 -4,-3.0 -1,-0.3 -5,-0.2 -2,-0.2 0.809 130.0 20.0 -73.2 -33.5 -9.8 -2.7 -6.0 53 53 A a H << S+ 0 0 31 -3,-1.5 2,-0.4 -4,-0.7 -2,-0.2 0.852 131.0 14.9-106.7 -52.5 -10.6 0.9 -4.9 54 54 A R < 0 0 59 -4,-2.4 -1,-0.3 -5,-0.4 -2,-0.1 -0.972 360.0 360.0-130.4 120.7 -11.5 3.0 -7.9 55 55 A A 0 0 141 -2,-0.4 -1,-0.1 -3,-0.1 -4,-0.1 0.939 360.0 360.0 -61.8 360.0 -12.4 1.9 -11.5