==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SERINE PROTEASE INHIBITOR 21-AUG-92 1FAN . COMPND 2 MOLECULE: BOVINE PANCREATIC TRYPSIN INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR A.T.DANISHEFSKY,A.WLODAWER,K.-S.KIM,F.TAO,C.WOODWARD . 58 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4149.0 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 . 7 12.1 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 . 2 3.4 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 0 167 0, 0.0 54,-0.1 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 165.5 29.3 12.2 -12.0 2 2 A P > - 0 0 53 0, 0.0 3,-1.4 0, 0.0 4,-0.3 -0.120 360.0-119.0 -54.9 149.3 32.1 11.5 -9.5 3 3 A D G > S+ 0 0 141 1,-0.3 3,-1.3 2,-0.2 4,-0.1 0.755 109.3 66.2 -61.5 -31.7 33.3 7.9 -9.4 4 4 A F G > S+ 0 0 36 1,-0.2 3,-1.6 2,-0.2 -1,-0.3 0.674 83.6 75.2 -69.5 -13.8 32.2 7.3 -5.8 5 5 A a G < S+ 0 0 0 -3,-1.4 20,-0.4 1,-0.3 -1,-0.2 0.764 93.5 55.0 -67.9 -19.7 28.6 7.7 -6.9 6 6 A L G < S+ 0 0 120 -3,-1.3 -1,-0.3 -4,-0.3 -2,-0.2 0.435 87.0 104.5 -89.9 -5.1 29.0 4.2 -8.3 7 7 A E S < S- 0 0 49 -3,-1.6 16,-0.1 -4,-0.1 18,-0.1 -0.538 75.3-114.9 -85.3 144.9 30.2 2.7 -5.0 8 8 A P - 0 0 103 0, 0.0 35,-0.2 0, 0.0 -1,-0.1 -0.308 45.1 -87.2 -64.7 160.4 27.9 0.5 -2.9 9 9 A P - 0 0 50 0, 0.0 2,-0.5 0, 0.0 35,-0.1 -0.382 39.5-143.0 -70.8 149.5 26.8 1.8 0.5 10 10 A Y - 0 0 85 33,-0.3 31,-0.3 1,-0.2 26,-0.2 -0.946 20.2-178.0-125.8 112.0 29.2 1.0 3.4 11 11 A T - 0 0 72 -2,-0.5 25,-2.6 24,-0.2 27,-0.4 0.913 34.1-159.8 -69.1 -46.9 27.8 0.2 6.8 12 12 A G - 0 0 20 1,-0.2 27,-0.1 23,-0.1 -1,-0.1 -0.174 33.4 -65.6 87.4 175.7 31.3 -0.1 8.3 13 13 A P S S+ 0 0 72 0, 0.0 -1,-0.2 0, 0.0 26,-0.1 0.583 96.0 100.7 -81.1 -11.7 32.3 -1.9 11.5 14 14 A b - 0 0 54 24,-0.4 23,-0.2 -3,-0.3 24,-0.1 -0.257 67.3-133.7 -77.4 162.8 30.6 0.2 14.1 15 15 A K + 0 0 208 22,-0.1 22,-0.2 2,-0.1 -1,-0.1 0.161 62.2 112.5-103.5 14.1 27.4 -0.8 15.8 16 16 A A - 0 0 50 20,-2.9 2,-0.5 2,-0.0 22,-0.1 -0.347 62.7-131.8 -77.9 173.4 25.2 2.3 15.7 17 17 A R + 0 0 220 -2,-0.1 2,-0.5 19,-0.1 19,-0.2 -0.867 39.2 162.5-123.1 88.2 22.0 2.5 13.6 18 18 A I E -A 35 0A 60 17,-2.4 17,-3.9 -2,-0.5 2,-0.6 -0.979 34.4-134.4-115.6 122.6 22.3 5.9 11.7 19 19 A I E +A 34 0A 99 -2,-0.5 2,-0.2 15,-0.2 15,-0.2 -0.670 36.8 162.5 -77.7 121.1 20.2 6.5 8.7 20 20 A R E -A 33 0A 42 13,-2.4 13,-2.0 -2,-0.6 2,-0.4 -0.748 33.3-114.3-127.1 173.5 22.2 8.0 5.8 21 21 A Y E -AB 32 45A 67 24,-2.8 24,-2.8 -2,-0.2 2,-0.3 -0.920 25.1-177.5-115.9 144.0 21.6 8.3 2.0 22 22 A F E -A 31 0A 22 9,-2.3 9,-2.4 -2,-0.4 2,-0.5 -0.944 32.1-113.8-132.4 152.4 23.7 6.7 -0.8 23 23 A Y E -A 30 0A 16 -2,-0.3 2,-0.9 7,-0.2 7,-0.2 -0.804 23.0-149.3 -89.0 124.9 23.2 7.1 -4.5 24 24 A N E >> -A 29 0A 39 5,-3.0 4,-2.5 -2,-0.5 5,-1.2 -0.901 6.5-163.0 -98.5 102.5 22.1 3.8 -6.1 25 25 A A T 45S+ 0 0 46 -2,-0.9 -1,-0.1 -20,-0.4 -19,-0.1 0.675 85.7 51.8 -56.3 -31.4 23.6 4.0 -9.6 26 26 A K T 45S+ 0 0 203 1,-0.1 -1,-0.2 3,-0.1 -20,-0.0 0.911 117.6 35.1 -74.5 -46.6 21.3 1.3 -11.0 27 27 A A T 45S- 0 0 59 2,-0.2 -2,-0.2 -3,-0.1 -1,-0.1 0.721 103.0-130.5 -80.2 -25.6 18.0 2.8 -9.8 28 28 A G T <5S+ 0 0 34 -4,-2.5 2,-0.3 1,-0.3 -3,-0.2 0.806 70.8 87.5 81.5 27.8 19.2 6.4 -10.4 29 29 A L E S- 0 0 40 -26,-0.1 4,-1.7 1,-0.1 -26,-0.2 -0.933 77.4-117.8-137.8 165.1 20.0 14.2 3.3 48 48 A A H > S+ 0 0 42 -2,-0.3 4,-3.2 1,-0.2 5,-0.2 0.820 114.6 56.9 -67.3 -33.9 18.6 13.1 -0.1 49 49 A E H > S+ 0 0 133 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.894 105.6 46.9 -65.5 -47.1 19.3 16.6 -1.4 50 50 A D H > S+ 0 0 73 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.927 115.3 48.8 -60.3 -45.7 23.0 16.5 -0.6 51 51 A c H X S+ 0 0 4 -4,-1.7 4,-2.8 1,-0.2 5,-0.4 0.936 112.3 47.3 -59.5 -48.0 23.1 13.1 -2.2 52 52 A M H X>S+ 0 0 72 -4,-3.2 5,-3.9 1,-0.2 4,-2.5 0.879 110.3 51.9 -65.0 -41.8 21.2 14.3 -5.3 53 53 A R H <5S+ 0 0 160 -4,-2.6 -1,-0.2 3,-0.2 -2,-0.2 0.879 116.0 41.2 -60.7 -41.1 23.4 17.4 -5.8 54 54 A T H <5S+ 0 0 64 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.920 136.4 8.5 -71.3 -51.0 26.5 15.3 -5.7 55 55 A a H <5S+ 0 0 3 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.2 0.584 133.4 28.2-112.6 -16.7 25.4 12.4 -7.7 56 56 A G T <5S+ 0 0 19 -4,-2.5 -3,-0.2 -5,-0.4 -4,-0.1 0.620 82.3 120.3-120.9 -17.1 22.0 12.7 -9.5 57 57 A G < 0 0 50 -5,-3.9 -4,-0.1 -6,-0.2 -8,-0.0 -0.198 360.0 360.0 -54.7 129.6 21.8 16.4 -10.0 58 58 A A 0 0 169 -2,-0.0 -1,-0.2 0, 0.0 -5,-0.0 -0.196 360.0 360.0-177.9 360.0 21.5 17.5 -13.7