==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 08-APR-02 1LD6 . COMPND 2 MOLECULE: PANCREATIC TRYPSIN INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR T.CIERPICKI,J.OTLEWSKI . 58 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4341.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 26 44.8 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 . 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 . 1 1.7 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 . 1 1.7 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 . 4 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 8.6 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 1 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 . 2 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 0 152 0, 0.0 54,-0.1 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 143.6 -7.2 -10.9 0.0 2 2 A P >> - 0 0 33 0, 0.0 3,-0.8 0, 0.0 4,-0.5 -0.274 360.0-125.6 -58.1 136.4 -8.4 -9.0 3.1 3 3 A D G >4 S+ 0 0 133 1,-0.3 3,-2.9 2,-0.2 4,-0.3 0.933 109.8 51.7 -46.6 -60.0 -11.6 -7.1 2.6 4 4 A F G >4 S+ 0 0 76 1,-0.3 3,-2.5 2,-0.2 -1,-0.3 0.790 95.3 71.9 -51.7 -29.8 -10.2 -3.7 3.8 5 5 A a G <4 S+ 0 0 0 -3,-0.8 20,-0.4 1,-0.3 -1,-0.3 0.752 91.1 60.2 -59.5 -21.0 -7.4 -4.2 1.3 6 6 A L G << S+ 0 0 82 -3,-2.9 -1,-0.3 -4,-0.5 -2,-0.2 0.585 79.4 108.2 -81.9 -11.4 -10.0 -3.5 -1.4 7 7 A E < - 0 0 101 -3,-2.5 16,-0.2 -4,-0.3 33,-0.1 -0.571 59.7-154.5 -72.2 114.9 -10.6 -0.1 0.1 8 8 A P - 0 0 102 0, 0.0 2,-0.2 0, 0.0 35,-0.1 -0.513 21.7 -98.6 -87.9 158.2 -9.2 2.6 -2.3 9 9 A P - 0 0 39 0, 0.0 2,-0.4 0, 0.0 30,-0.1 -0.503 33.9-121.7 -77.1 143.1 -8.0 6.1 -1.2 10 10 A Y - 0 0 141 28,-0.2 28,-1.5 -2,-0.2 2,-1.0 -0.704 15.2-145.0 -87.9 130.6 -10.3 9.0 -1.7 11 11 A A B +A 37 0A 98 -2,-0.4 26,-0.2 26,-0.2 24,-0.0 -0.774 53.4 115.4 -98.2 94.0 -9.0 11.9 -3.9 12 12 A G S S- 0 0 60 -2,-1.0 2,-0.2 24,-0.5 24,-0.1 0.504 76.5 -53.4-118.6 -95.7 -10.3 15.1 -2.5 13 13 A A S S+ 0 0 98 23,-0.1 2,-0.3 22,-0.1 24,-0.1 -0.652 74.2 118.0-161.9 98.0 -8.1 17.8 -1.0 14 14 A b - 0 0 31 22,-0.4 2,-0.4 -2,-0.2 -2,-0.1 -0.881 52.2-124.7-165.4 130.1 -5.6 17.2 1.7 15 15 A R + 0 0 251 -2,-0.3 2,-0.3 2,-0.0 21,-0.1 -0.636 48.4 139.2 -80.7 127.4 -1.8 17.6 2.0 16 16 A A + 0 0 57 -2,-0.4 21,-0.1 19,-0.3 -2,-0.1 -0.954 24.1 164.4-166.4 147.4 0.0 14.4 3.0 17 17 A A + 0 0 98 -2,-0.3 16,-0.0 19,-0.1 -1,-0.0 -0.068 26.2 157.4-161.5 44.3 3.1 12.4 2.3 18 18 A A - 0 0 57 1,-0.1 2,-1.5 3,-0.0 -2,-0.0 -0.258 57.8-102.3 -71.8 161.8 3.7 10.0 5.1 19 19 A A S S+ 0 0 75 2,-0.0 2,-0.2 28,-0.0 -1,-0.1 -0.177 81.2 126.4 -79.5 45.3 5.7 6.8 4.7 20 20 A R - 0 0 100 -2,-1.5 2,-0.3 12,-0.2 26,-0.2 -0.607 43.5-155.0-102.0 164.0 2.5 4.7 4.5 21 21 A Y B -B 45 0B 67 24,-2.1 24,-3.7 -2,-0.2 2,-0.3 -0.955 6.8-170.0-136.8 156.7 1.3 2.3 1.9 22 22 A F E -C 31 0C 16 9,-1.5 9,-1.8 -2,-0.3 2,-0.3 -0.960 27.3-103.1-144.4 159.9 -2.0 0.9 0.6 23 23 A Y E -C 30 0C 13 -2,-0.3 2,-0.7 7,-0.2 7,-0.2 -0.610 19.2-148.5 -86.7 145.2 -3.3 -1.8 -1.7 24 24 A N E >>> -C 29 0C 55 5,-2.2 3,-3.4 -2,-0.3 4,-2.3 -0.806 10.3-174.2-114.3 88.0 -4.5 -1.2 -5.2 25 25 A A T 345S+ 0 0 58 -2,-0.7 -1,-0.1 -20,-0.4 -19,-0.1 0.746 88.7 56.4 -52.2 -23.8 -7.2 -3.7 -6.0 26 26 A K T 345S+ 0 0 203 1,-0.1 -1,-0.3 3,-0.1 -20,-0.0 0.438 122.2 24.1 -88.7 -1.0 -7.2 -2.3 -9.5 27 27 A A T <45S- 0 0 61 -3,-3.4 -2,-0.2 2,-0.2 -1,-0.1 0.379 94.0-127.2-141.4 -1.9 -3.5 -3.0 -9.9 28 28 A G T <5S+ 0 0 33 -4,-2.3 2,-0.2 1,-0.2 -3,-0.2 0.443 81.9 90.6 67.1 -3.3 -2.6 -5.8 -7.5 29 29 A L E + 0 0 61 -3,-0.1 3,-1.9 1,-0.1 -1,-0.1 -0.970 41.4 15.3-167.1 172.7 0.4 10.5 -3.8 35 35 A Y T 3 S- 0 0 231 -2,-0.3 -19,-0.3 1,-0.3 -1,-0.1 0.112 118.9 -36.5 43.8-165.6 -1.3 13.8 -4.8 36 36 A G T 3 S+ 0 0 22 -24,-0.1 -24,-0.5 -21,-0.1 -22,-0.4 0.163 94.8 145.7 -72.3 22.1 -3.8 15.3 -2.4 37 37 A A B < -A 11 0A 15 -3,-1.9 -26,-0.2 -26,-0.2 2,-0.2 -0.431 44.8-132.7 -65.6 130.9 -4.9 11.7 -1.6 38 38 A b - 0 0 23 -28,-1.5 -28,-0.2 -2,-0.2 2,-0.2 -0.503 26.5 -94.8 -84.2 153.8 -5.9 11.3 2.1 39 39 A A - 0 0 51 -2,-0.2 2,-0.2 -30,-0.1 5,-0.1 -0.470 41.0-127.3 -69.4 132.5 -4.7 8.4 4.3 40 40 A A - 0 0 10 3,-0.6 -1,-0.1 -2,-0.2 -3,-0.0 -0.482 6.9-131.8 -80.8 151.1 -7.1 5.5 4.4 41 41 A K S S+ 0 0 160 -2,-0.2 3,-0.1 1,-0.1 -1,-0.1 0.994 101.7 7.4 -63.7 -65.4 -8.4 4.1 7.7 42 42 A R S S+ 0 0 134 1,-0.2 2,-2.6 -38,-0.1 -1,-0.1 0.852 118.8 74.3 -85.5 -42.2 -7.8 0.4 7.0 43 43 A N S S+ 0 0 0 -39,-0.1 -3,-0.6 -35,-0.1 2,-0.2 -0.426 75.5 103.2 -74.9 69.6 -5.9 0.7 3.8 44 44 A N - 0 0 47 -2,-2.6 2,-0.4 -3,-0.1 -22,-0.2 -0.773 44.7-178.2-156.4 105.7 -2.7 1.9 5.4 45 45 A F B -B 21 0B 18 -24,-3.7 -24,-2.1 -2,-0.2 6,-0.1 -0.846 32.7-132.2-108.8 143.1 0.4 -0.2 6.0 46 46 A K S S+ 0 0 169 -2,-0.4 2,-0.3 -26,-0.2 -1,-0.1 0.679 95.7 19.3 -63.4 -16.6 3.6 1.0 7.7 47 47 A S S > S- 0 0 44 -26,-0.1 4,-2.5 1,-0.1 -1,-0.1 -0.993 72.3-124.9-154.5 147.9 5.5 -0.5 4.8 48 48 A A H > S+ 0 0 29 -2,-0.3 4,-3.3 1,-0.3 5,-0.3 0.888 117.0 55.6 -59.4 -37.4 4.9 -1.6 1.3 49 49 A E H > S+ 0 0 141 1,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.905 107.5 50.3 -60.5 -38.7 6.3 -5.0 2.3 50 50 A D H > S+ 0 0 44 2,-0.2 4,-2.3 1,-0.2 5,-0.3 0.922 111.8 46.7 -64.6 -45.3 3.6 -5.0 5.0 51 51 A c H X>S+ 0 0 0 -4,-2.5 4,-3.3 1,-0.2 5,-1.4 0.974 115.0 45.5 -61.0 -54.8 0.9 -4.1 2.5 52 52 A L H <5S+ 0 0 69 -4,-3.3 -1,-0.2 3,-0.3 -2,-0.2 0.862 111.2 55.4 -56.4 -38.2 2.0 -6.8 -0.0 53 53 A R H <5S+ 0 0 166 -4,-2.4 -1,-0.2 -5,-0.3 -2,-0.2 0.962 124.2 21.7 -60.6 -53.8 2.4 -9.3 2.8 54 54 A T H <5S+ 0 0 62 -4,-2.3 -2,-0.2 -5,-0.1 -3,-0.2 0.949 141.1 26.6 -79.3 -56.2 -1.2 -8.9 4.0 55 55 A a T <5S+ 0 0 0 -4,-3.3 -3,-0.3 -5,-0.3 -2,-0.1 0.886 126.4 44.1 -76.5 -41.5 -2.9 -7.4 0.9 56 56 A G < + 0 0 13 -5,-1.4 -27,-0.1 -6,-0.1 -4,-0.1 0.190 51.0 130.6 -83.8-152.2 -0.6 -8.9 -1.6 57 57 A G 0 0 72 1,-0.6 -1,-0.1 -56,-0.0 -4,-0.1 -0.313 360.0 360.0 137.6 -54.5 0.9 -12.5 -1.8 58 58 A A 0 0 151 -6,-0.1 -1,-0.6 -30,-0.1 0, 0.0 -0.212 360.0 360.0 -76.1 360.0 0.3 -13.7 -5.3