==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PROTEINASE INHIBITOR (TRYPSIN) 27-SEP-82 4PTI . COMPND 2 MOLECULE: TRYPSIN INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR R.HUBER,D.KUKLA,A.RUEHLMANN,O.EPP,H.FORMANEK,J.DEISENHOFER, . 58 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4054.0 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 . 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 . 6 10.3 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 . 1 1.7 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 0 135 0, 0.0 54,-0.2 0, 0.0 53,-0.1 0.000 360.0 360.0 360.0 136.9 25.5 26.9 -1.6 2 2 A P > - 0 0 48 0, 0.0 3,-1.5 0, 0.0 4,-0.3 -0.202 360.0-117.5 -59.7 149.0 26.2 25.8 1.9 3 3 A D G > S+ 0 0 143 1,-0.3 3,-1.9 2,-0.2 4,-0.2 0.808 110.6 69.2 -58.0 -32.8 27.3 22.2 2.5 4 4 A F G > S+ 0 0 34 1,-0.3 3,-1.3 2,-0.2 -1,-0.3 0.675 83.5 72.6 -62.7 -15.7 24.2 21.6 4.6 5 5 A a G < S+ 0 0 0 -3,-1.5 20,-0.3 1,-0.3 -1,-0.3 0.670 90.4 59.8 -70.4 -18.6 22.1 21.9 1.5 6 6 A L G < S+ 0 0 105 -3,-1.9 -1,-0.3 -4,-0.3 -2,-0.2 0.524 81.9 103.0 -89.0 -2.5 23.4 18.5 0.5 7 7 A E S < S- 0 0 59 -3,-1.3 16,-0.1 -4,-0.2 18,-0.1 -0.491 79.1-110.7 -78.0 149.6 22.0 16.6 3.5 8 8 A P - 0 0 98 0, 0.0 35,-0.2 0, 0.0 -1,-0.1 -0.356 46.8 -83.7 -72.0 158.5 18.9 14.6 3.0 9 9 A P - 0 0 50 0, 0.0 2,-0.5 0, 0.0 35,-0.1 -0.362 41.7-147.5 -67.0 143.3 15.7 15.9 4.7 10 10 A Y - 0 0 85 33,-0.3 31,-0.3 1,-0.2 26,-0.1 -0.954 16.2-173.9-120.9 115.5 15.3 14.9 8.3 11 11 A T - 0 0 71 -2,-0.5 25,-2.4 24,-0.1 27,-0.5 0.882 34.5-152.2 -77.1 -35.8 11.8 14.3 9.6 12 12 A G - 0 0 19 1,-0.2 27,-0.1 23,-0.1 -1,-0.1 -0.273 30.7 -67.0 89.8 176.1 13.0 13.9 13.2 13 13 A P S S+ 0 0 81 0, 0.0 -1,-0.2 0, 0.0 2,-0.1 0.485 100.4 91.3 -83.0 -9.9 11.5 12.0 16.1 14 14 A b - 0 0 50 24,-0.4 23,-0.2 -3,-0.3 24,-0.1 -0.416 66.2-141.3 -91.6 159.0 8.3 14.0 16.6 15 15 A K + 0 0 185 -2,-0.1 22,-0.2 22,-0.1 21,-0.1 -0.055 54.8 122.1-118.6 31.9 5.0 13.2 14.9 16 16 A A - 0 0 48 20,-2.4 2,-0.5 2,-0.0 22,-0.1 -0.261 63.1-122.4 -76.8 172.7 3.5 16.6 14.1 17 17 A R + 0 0 208 19,-0.1 2,-0.5 -2,-0.1 19,-0.2 -0.768 43.6 158.6-130.2 80.6 2.7 17.4 10.5 18 18 A I E -A 35 0A 62 17,-2.2 17,-3.3 -2,-0.5 2,-0.7 -0.944 33.5-140.9-108.6 111.0 4.6 20.4 9.4 19 19 A I E +A 34 0A 102 -2,-0.5 2,-0.3 15,-0.2 15,-0.2 -0.719 34.7 161.4 -78.1 119.8 5.2 20.9 5.7 20 20 A R E -A 33 0A 49 13,-2.7 13,-2.6 -2,-0.7 2,-0.3 -0.884 33.0-117.3-122.3 178.8 8.6 22.3 5.1 21 21 A Y E -AB 32 45A 71 24,-2.9 24,-2.6 -2,-0.3 2,-0.3 -0.826 22.8-173.8-113.9 146.6 11.0 22.4 2.1 22 22 A F E -A 31 0A 22 9,-2.6 9,-2.5 -2,-0.3 2,-0.5 -0.961 31.3-109.1-129.7 159.6 14.4 20.9 1.6 23 23 A Y E -A 30 0A 12 -2,-0.3 2,-0.8 7,-0.2 7,-0.2 -0.720 23.0-153.7 -87.3 126.7 16.9 21.3 -1.2 24 24 A N E >>> -A 29 0A 41 5,-2.7 4,-2.0 -2,-0.5 5,-1.1 -0.902 5.2-164.4 -99.7 96.6 17.3 18.2 -3.3 25 25 A A T 345S+ 0 0 47 -2,-0.8 -1,-0.2 -20,-0.3 -19,-0.1 0.833 86.6 52.9 -59.0 -28.3 20.9 18.4 -4.7 26 26 A K T 345S+ 0 0 203 1,-0.2 -1,-0.3 -3,-0.1 -20,-0.0 0.791 116.3 39.3 -69.9 -35.3 20.2 15.8 -7.4 27 27 A A T <45S- 0 0 50 -3,-0.8 -2,-0.2 2,-0.2 -1,-0.2 0.619 102.4-132.5 -89.7 -19.6 17.2 17.6 -8.6 28 28 A G T <5S+ 0 0 34 -4,-2.0 2,-0.3 1,-0.2 -3,-0.2 0.633 74.6 69.2 79.2 12.8 18.6 21.0 -8.2 29 29 A L E S- 0 0 29 1,-0.1 4,-2.0 -26,-0.1 5,-0.2 -0.986 72.8-119.4-151.2 158.2 9.1 28.2 1.8 48 48 A A H > S+ 0 0 30 -2,-0.3 4,-3.1 1,-0.2 5,-0.2 0.894 113.9 57.0 -65.2 -30.0 10.5 27.2 -1.5 49 49 A E H > S+ 0 0 131 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.895 108.8 43.6 -70.5 -39.0 11.8 30.8 -2.0 50 50 A D H > S+ 0 0 63 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.905 114.1 51.9 -70.0 -38.4 13.8 30.8 1.2 51 51 A c H X S+ 0 0 0 -4,-2.0 4,-3.1 1,-0.2 5,-0.3 0.923 113.5 43.1 -62.4 -44.8 15.1 27.3 0.4 52 52 A M H X S+ 0 0 72 -4,-3.1 4,-2.1 2,-0.2 -1,-0.2 0.817 109.3 57.1 -71.7 -35.3 16.2 28.3 -3.0 53 53 A R H < S+ 0 0 178 -4,-1.9 4,-0.2 -5,-0.2 -2,-0.2 0.948 117.8 35.1 -61.6 -38.2 17.7 31.6 -1.9 54 54 A T H < S+ 0 0 54 -4,-2.4 -2,-0.2 1,-0.2 3,-0.2 0.909 134.9 19.6 -81.6 -41.7 19.9 29.7 0.5 55 55 A a H < S+ 0 0 0 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.2 0.426 91.0 94.6-111.4 -7.9 20.7 26.6 -1.5 56 56 A G S < S- 0 0 25 -4,-2.1 -1,-0.1 -5,-0.3 -3,-0.1 0.721 84.5-136.6 -75.6 -5.6 20.0 27.3 -5.1 57 57 A G 0 0 31 -4,-0.2 -1,-0.1 -5,-0.2 -2,-0.1 0.108 360.0 360.0 84.1 167.7 23.6 28.1 -5.5 58 58 A A 0 0 175 -3,-0.1 -1,-0.1 -57,-0.0 -2,-0.1 0.815 360.0 360.0 -65.1 360.0 25.6 30.8 -7.3