==== 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 PROTEINASE INHIBITOR(TRYPSIN) 30-APR-92 1PIT . COMPND 2 MOLECULE: TRYPSIN INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR K.D.BERNDT,P.GUNTERT,L.P.M.ORBONS,K.WUTHRICH . 58 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 3996.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 30 51.7 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 . 10 17.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 1.7 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 . 9 15.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 3 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 7 12.1 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+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 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 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 R 0 0 155 0, 0.0 54,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 148.7 -7.8 3.5 12.8 2 2 A P - 0 0 45 0, 0.0 3,-0.2 0, 0.0 53,-0.0 -0.292 360.0-117.2 -71.5 167.3 -8.4 5.6 9.7 3 3 A D S > S+ 0 0 116 1,-0.2 3,-2.0 2,-0.1 4,-0.2 0.847 112.7 65.0 -64.9 -43.6 -10.5 4.6 6.7 4 4 A F G > S+ 0 0 39 1,-0.3 3,-1.9 2,-0.2 -1,-0.2 0.810 85.2 74.3 -60.8 -24.3 -7.5 4.8 4.3 5 5 A a G 3 S+ 0 0 1 1,-0.3 -1,-0.3 -3,-0.2 20,-0.3 0.358 100.2 45.7 -62.5 -0.6 -6.1 1.9 6.4 6 6 A L G < S+ 0 0 93 -3,-2.0 -1,-0.3 18,-0.1 -2,-0.2 0.229 82.3 125.5-129.3 5.3 -8.7 -0.2 4.5 7 7 A E < - 0 0 41 -3,-1.9 18,-0.3 -4,-0.2 -3,-0.0 -0.251 63.4-110.2 -60.4 155.9 -8.2 1.0 0.9 8 8 A P - 0 0 90 0, 0.0 2,-1.6 0, 0.0 35,-0.2 -0.559 40.8 -87.8 -84.7 158.4 -7.5 -1.6 -1.9 9 9 A P - 0 0 61 0, 0.0 2,-1.0 0, 0.0 3,-0.1 -0.456 46.6-164.6 -69.8 91.8 -4.0 -1.9 -3.5 10 10 A Y - 0 0 113 -2,-1.6 31,-0.3 1,-0.2 26,-0.1 -0.665 9.6-170.2 -83.1 99.7 -4.5 0.6 -6.4 11 11 A T - 0 0 49 -2,-1.0 25,-1.9 24,-0.2 26,-0.8 0.838 35.5-135.6 -52.9 -41.1 -1.6 -0.0 -8.9 12 12 A G - 0 0 15 24,-0.2 -1,-0.1 1,-0.2 27,-0.1 -0.297 31.2 -68.4 98.6 172.1 -2.5 3.1 -10.8 13 13 A P S S+ 0 0 75 0, 0.0 2,-0.2 0, 0.0 -1,-0.2 0.537 100.0 108.6 -72.9 -7.1 -2.8 3.6 -14.6 14 14 A b - 0 0 45 24,-0.3 24,-0.1 -3,-0.2 23,-0.1 -0.538 62.3-149.8 -79.6 142.6 1.0 3.1 -15.0 15 15 A K + 0 0 194 -2,-0.2 -1,-0.1 22,-0.1 -3,-0.0 0.393 65.4 106.5 -94.4 2.7 2.1 -0.2 -16.6 16 16 A A - 0 0 51 2,-0.0 2,-0.4 1,-0.0 21,-0.1 -0.102 66.3-134.2 -66.9 171.2 5.4 -0.3 -14.7 17 17 A R + 0 0 186 20,-0.1 2,-0.4 2,-0.0 19,-0.2 -0.959 28.8 166.9-140.7 117.8 5.8 -2.7 -11.8 18 18 A I E -A 35 0A 62 17,-2.7 17,-3.1 -2,-0.4 2,-0.3 -0.994 37.1-122.2-136.0 120.4 7.3 -1.6 -8.5 19 19 A I E +A 34 0A 107 -2,-0.4 2,-0.2 15,-0.2 15,-0.2 -0.529 46.5 160.0 -63.4 122.2 7.2 -3.7 -5.2 20 20 A R E -A 33 0A 85 13,-2.9 13,-2.8 -2,-0.3 2,-0.3 -0.781 30.2-126.0-131.2 177.1 5.4 -1.5 -2.6 21 21 A Y E +AB 32 45A 74 24,-2.4 24,-2.8 11,-0.3 2,-0.3 -0.796 22.3 179.3-123.5 168.4 3.7 -2.2 0.7 22 22 A F E -A 31 0A 15 9,-2.5 9,-2.7 -2,-0.3 2,-0.6 -0.970 39.7 -99.4-160.4 151.2 0.2 -1.4 2.1 23 23 A Y E -A 30 0A 27 -2,-0.3 2,-0.8 7,-0.3 7,-0.2 -0.745 39.4-158.4 -69.4 121.4 -1.9 -2.0 5.2 24 24 A N E >>> -A 29 0A 35 5,-2.8 4,-3.3 -2,-0.6 3,-2.2 -0.846 14.6-173.9-105.3 97.5 -4.1 -4.9 4.2 25 25 A A T 345S+ 0 0 39 -2,-0.8 -1,-0.1 -20,-0.3 -19,-0.1 0.719 84.5 68.3 -55.9 -20.8 -7.1 -5.0 6.4 26 26 A K T 345S+ 0 0 188 1,-0.2 -1,-0.3 3,-0.1 -20,-0.0 0.599 117.0 23.0 -81.4 -8.0 -8.1 -8.2 4.7 27 27 A A T <45S- 0 0 51 -3,-2.2 -2,-0.2 2,-0.2 -1,-0.2 0.620 106.5-123.5-114.1 -39.1 -5.0 -9.9 6.4 28 28 A G T <5S+ 0 0 41 -4,-3.3 2,-0.3 1,-0.4 -3,-0.2 0.703 77.4 63.7 99.8 31.2 -4.7 -7.4 9.4 29 29 A L E S- 0 0 36 1,-0.1 4,-2.4 -26,-0.1 -1,-0.2 -0.965 71.9-105.8-158.6 166.8 8.1 -0.7 4.1 48 48 A A H > S+ 0 0 34 -2,-0.3 4,-2.9 1,-0.2 5,-0.1 0.882 120.8 56.2 -63.1 -38.5 6.1 -2.6 6.6 49 49 A E H > S+ 0 0 122 2,-0.2 4,-3.1 1,-0.2 5,-0.2 0.956 109.0 44.4 -51.9 -57.5 7.8 -0.5 9.3 50 50 A D H > S+ 0 0 44 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.922 113.4 50.7 -62.2 -44.1 6.7 2.8 7.7 51 51 A c H X S+ 0 0 0 -4,-2.4 4,-3.0 2,-0.2 5,-0.3 0.925 111.9 48.7 -50.9 -50.3 3.2 1.4 7.2 52 52 A M H X S+ 0 0 86 -4,-2.9 4,-2.9 1,-0.2 -2,-0.2 0.948 110.2 49.5 -60.3 -51.7 3.2 0.4 10.9 53 53 A R H < S+ 0 0 151 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.2 0.860 118.7 42.1 -53.8 -38.1 4.4 3.8 12.1 54 54 A T H < S- 0 0 68 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.901 141.1 -4.1 -74.1 -47.7 1.6 5.3 9.9 55 55 A a H < S+ 0 0 8 -4,-3.0 2,-2.3 -5,-0.2 -3,-0.2 0.191 80.8 133.8-140.4 13.1 -1.4 3.0 10.6 56 56 A G S < S- 0 0 32 -4,-2.9 2,-1.3 -5,-0.3 -4,-0.1 -0.261 78.5 -98.1 -79.7 56.4 -0.3 0.1 12.8 57 57 A G 0 0 59 -2,-2.3 -1,-0.1 1,-0.2 -4,-0.0 -0.581 360.0 360.0 73.9 -95.2 -3.2 0.2 15.3 58 58 A A 0 0 151 -2,-1.3 -1,-0.2 -57,-0.0 -2,-0.1 0.121 360.0 360.0-168.9 360.0 -1.7 2.2 18.2