==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 15-APR-03 1P2O . COMPND 2 MOLECULE: CHYMOTRYPSINOGEN A; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR R.HELLAND,H.CZAPINSKA,I.LEIROS,M.OLUFSEN,J.OTLEWSKI, . 592 8 16 12 4 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24181.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 368 62.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 173 29.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 1.4 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 . 49 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 60 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 43 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.5 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 4 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 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 . 12 4 3 7 6 4 2 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 2 0 0 0 2 0 0 2 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 a 0 0 103 0, 0.0 116,-0.3 0, 0.0 42,-0.1 0.000 360.0 360.0 360.0 151.9 13.3 -50.7 -7.8 2 2 A G + 0 0 1 114,-2.5 200,-2.3 199,-0.2 115,-0.1 0.524 360.0 105.9 71.1 6.8 15.3 -47.4 -7.5 3 3 A V - 0 0 101 113,-0.4 -1,-0.1 198,-0.2 2,-0.1 -0.858 59.2-150.3-124.8 98.1 16.3 -47.3 -11.2 4 4 A P - 0 0 5 0, 0.0 3,-0.1 0, 0.0 109,-0.1 -0.374 12.5-144.3 -64.4 137.0 14.3 -44.7 -13.3 5 5 A A S S+ 0 0 62 107,-0.5 2,-0.6 1,-0.2 108,-0.1 0.828 99.8 51.1 -69.1 -29.7 13.9 -45.5 -17.0 6 6 A I S S- 0 0 47 106,-0.5 -1,-0.2 15,-0.4 13,-0.1 -0.934 96.2-131.6-111.0 111.0 14.3 -41.8 -17.4 7 7 A Q - 0 0 118 -2,-0.6 2,-0.1 -3,-0.1 15,-0.1 -0.376 18.7-128.1 -65.9 132.7 17.4 -40.5 -15.7 8 8 A P - 0 0 20 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 -0.437 12.5-144.4 -78.7 154.8 17.0 -37.4 -13.5 9 9 A V 0 0 97 -2,-0.1 10,-0.1 0, 0.0 13,-0.0 -0.975 360.0 360.0-124.2 115.9 19.3 -34.4 -13.9 10 10 A L 0 0 89 -2,-0.5 143,-0.0 8,-0.1 8,-0.0 -0.810 360.0 360.0-110.2 360.0 20.2 -32.4 -10.8 11 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 12 16 A I > 0 0 0 0, 0.0 3,-0.7 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 124.7 10.0 -27.3 -2.3 13 17 A V B 3 +A 184 0A 25 171,-3.5 171,-1.2 1,-0.2 128,-0.1 -0.734 360.0 1.2 -90.0 131.3 11.6 -23.9 -1.9 14 18 A N T 3 S+ 0 0 114 126,-0.7 -1,-0.2 -2,-0.4 126,-0.1 0.686 101.8 125.9 68.1 21.0 14.6 -23.0 -4.1 15 19 A G < - 0 0 25 -3,-0.7 2,-0.3 169,-0.1 138,-0.2 0.015 53.5-120.8 -88.3-158.2 14.4 -26.4 -5.8 16 20 A E E -B 152 0B 90 136,-2.6 136,-2.6 -3,-0.1 2,-0.2 -0.950 27.5 -82.6-146.2 164.1 14.1 -26.9 -9.6 17 21 A E E -B 151 0B 90 -2,-0.3 134,-0.2 134,-0.2 2,-0.2 -0.472 47.6-131.3 -69.9 135.1 11.9 -28.4 -12.2 18 22 A A - 0 0 3 132,-2.5 -1,-0.1 -2,-0.2 3,-0.1 -0.504 25.7 -96.4 -86.5 156.6 12.4 -32.2 -12.6 19 23 A V > - 0 0 47 -2,-0.2 3,-2.4 -10,-0.1 4,-0.2 -0.564 60.3 -88.4 -69.4 132.0 12.9 -34.0 -15.9 20 24 A P T 3 S- 0 0 70 0, 0.0 -1,-0.1 0, 0.0 47,-0.1 -0.179 107.3 -4.2 -47.2 118.5 9.4 -35.4 -16.9 21 25 A G T 3 S+ 0 0 14 45,-0.2 -15,-0.4 2,-0.1 -16,-0.2 0.578 90.9 127.4 73.0 13.1 8.9 -38.8 -15.3 22 26 A S S < S+ 0 0 0 -3,-2.4 -1,-0.1 1,-0.3 3,-0.1 0.490 73.4 49.9 -79.7 -3.9 12.5 -39.0 -13.9 23 27 A W S > S+ 0 0 6 -4,-0.2 3,-1.7 90,-0.1 -1,-0.3 -0.633 70.9 173.2-132.5 70.5 11.1 -39.9 -10.4 24 28 A P T 3 S+ 0 0 2 0, 0.0 91,-1.1 0, 0.0 41,-0.3 0.569 72.6 58.2 -55.8 -19.0 8.6 -42.7 -11.3 25 29 A W T 3 S+ 0 0 0 89,-0.2 17,-2.0 91,-0.1 2,-0.3 0.634 80.1 106.9 -89.5 -14.9 7.8 -43.6 -7.7 26 30 A Q E < +K 41 0C 4 -3,-1.7 39,-0.6 15,-0.2 40,-0.4 -0.475 48.3 177.8 -67.3 123.0 6.5 -40.1 -6.9 27 31 A V E -KL 40 64C 0 13,-2.2 13,-1.2 -2,-0.3 2,-0.5 -0.836 25.4-129.9-123.0 163.8 2.7 -40.1 -6.6 28 32 A S E -KL 39 63C 0 35,-2.2 35,-2.7 -2,-0.3 2,-0.6 -0.959 14.5-145.7-114.5 130.1 0.2 -37.3 -5.8 29 33 A L E +KL 38 62C 1 9,-3.2 8,-2.5 -2,-0.5 9,-1.2 -0.880 29.2 174.8 -97.5 120.6 -2.4 -38.0 -3.1 30 34 A Q E -KL 36 61C 17 31,-2.3 31,-2.9 -2,-0.6 6,-0.2 -0.892 28.8-118.7-127.2 155.4 -5.6 -36.2 -4.1 31 35 A D > - 0 0 37 4,-1.7 3,-2.1 -2,-0.3 29,-0.1 -0.220 53.5 -80.0 -80.4 179.9 -9.2 -36.0 -2.7 32 36 A K T 3 S+ 0 0 114 1,-0.3 -1,-0.1 2,-0.1 28,-0.1 0.658 131.9 52.9 -55.9 -17.4 -12.2 -37.0 -4.8 33 37 A T T 3 S- 0 0 22 2,-0.1 -1,-0.3 562,-0.0 564,-0.1 0.547 121.8-100.9 -96.6 -9.1 -12.1 -33.7 -6.6 34 38 A G < + 0 0 38 -3,-2.1 2,-0.6 1,-0.3 -2,-0.1 0.586 68.6 151.8 100.1 12.6 -8.4 -33.9 -7.7 35 39 A F - 0 0 16 -4,-0.1 -4,-1.7 1,-0.0 2,-0.4 -0.702 42.4-133.4 -83.1 119.5 -7.1 -31.6 -5.0 36 40 A H E +K 30 0C 3 -2,-0.6 -6,-0.2 -6,-0.2 3,-0.1 -0.579 38.8 156.8 -74.2 121.9 -3.4 -32.4 -4.1 37 41 A F E + 0 0 14 -8,-2.5 221,-2.4 -2,-0.4 2,-0.3 0.506 62.0 3.7-122.6 -10.7 -2.8 -32.6 -0.4 38 42 A b E -K 29 0C 0 -9,-1.2 -9,-3.2 219,-0.2 -1,-0.3 -0.988 61.1-121.9-167.7 163.4 0.3 -34.8 -0.1 39 43 A G E -K 28 0C 1 151,-3.7 12,-0.4 -2,-0.3 2,-0.3 -0.450 27.2-178.2-103.0-179.9 2.9 -36.7 -1.9 40 44 A G E -K 27 0C 0 -13,-1.2 -13,-2.2 -2,-0.2 2,-0.4 -0.974 20.5-123.4-168.7 170.5 3.8 -40.4 -1.7 41 45 A S E -KM 26 49C 1 8,-2.0 8,-2.9 -2,-0.3 2,-0.3 -0.994 18.7-130.7-133.6 130.2 6.1 -43.1 -3.0 42 46 A L E + M 0 48C 0 -17,-2.0 75,-2.3 -2,-0.4 6,-0.2 -0.613 21.2 179.0 -75.8 129.7 5.3 -46.4 -4.7 43 47 A I E S- 0 0 18 4,-2.5 2,-0.3 1,-0.4 5,-0.1 0.502 71.9 -22.7-107.2 -9.1 7.2 -49.3 -3.1 44 48 A N E > S- M 0 47C 39 3,-1.0 3,-0.8 71,-0.1 -1,-0.4 -0.917 88.4 -69.7-179.5 178.5 5.7 -51.9 -5.5 45 49 A E T 3 S+ 0 0 89 -2,-0.3 63,-2.7 1,-0.2 3,-0.1 0.659 128.4 34.1 -61.7 -18.1 2.6 -52.2 -7.8 46 50 A N T 3 S+ 0 0 62 61,-0.2 58,-2.2 1,-0.1 2,-0.4 0.408 109.7 63.0-119.6 1.7 0.1 -52.5 -4.9 47 51 A W E < -MN 44 103C 14 -3,-0.8 -4,-2.5 56,-0.2 -3,-1.0 -0.988 48.4-171.3-138.4 139.0 1.5 -50.3 -2.2 48 52 A V E -MN 42 102C 0 54,-2.2 54,-3.0 -2,-0.4 2,-0.4 -0.947 14.6-148.8-120.7 140.5 2.3 -46.6 -1.6 49 53 A V E +MN 41 101C 3 -8,-2.9 -8,-2.0 -2,-0.4 2,-0.2 -0.933 31.0 146.0-111.9 133.9 4.1 -45.3 1.5 50 54 A T E - N 0 100C 0 50,-2.8 50,-2.5 -2,-0.4 2,-0.3 -0.759 48.8 -62.3-145.9-168.4 3.4 -41.8 2.8 51 55 A A > - 0 0 1 -12,-0.4 3,-1.0 48,-0.3 5,-0.4 -0.618 31.4-135.9 -88.8 146.3 3.2 -39.8 6.1 52 56 A A G > S+ 0 0 4 -2,-0.3 3,-1.6 1,-0.2 -1,-0.1 0.871 102.9 61.3 -66.3 -36.1 0.8 -40.6 8.8 53 57 A H G 3 S+ 0 0 9 1,-0.3 -1,-0.2 42,-0.1 204,-0.1 0.617 83.4 78.8 -68.7 -10.8 -0.1 -36.9 9.4 54 58 A b G < S- 0 0 4 -3,-1.0 -1,-0.3 -15,-0.1 -2,-0.1 0.655 90.3-144.9 -69.7 -15.2 -1.5 -36.7 5.8 55 59 A G < - 0 0 50 -3,-1.6 -2,-0.1 -4,-0.2 -3,-0.1 0.808 22.5-170.6 55.0 38.7 -4.6 -38.4 7.1 56 60 A V - 0 0 14 -5,-0.4 2,-0.3 -4,-0.1 -1,-0.1 -0.277 4.1-173.9 -61.0 141.8 -5.3 -40.4 3.9 57 61 A T > - 0 0 66 26,-0.0 3,-1.7 45,-0.0 24,-0.1 -0.814 42.3 -97.4-128.6 171.0 -8.7 -42.2 3.7 58 62 A T T 3 S+ 0 0 85 1,-0.3 23,-0.5 -2,-0.3 -2,-0.1 0.574 118.9 66.9 -68.2 -8.0 -10.2 -44.6 1.2 59 63 A S T 3 S+ 0 0 64 21,-0.1 -1,-0.3 2,-0.1 2,-0.1 0.627 89.2 82.2 -85.3 -15.1 -12.1 -41.7 -0.4 60 64 A D S < S- 0 0 21 -3,-1.7 21,-0.7 -29,-0.1 2,-0.3 -0.332 73.3-137.0 -83.2 170.9 -8.8 -40.2 -1.6 61 65 A V E -LO 30 80C 32 -31,-2.9 -31,-2.3 19,-0.1 2,-0.6 -0.953 5.7-131.5-134.7 151.7 -6.9 -41.4 -4.7 62 66 A V E -LO 29 79C 0 17,-3.1 17,-3.4 -2,-0.3 2,-0.7 -0.892 19.8-161.1-102.2 122.9 -3.3 -42.1 -5.7 63 67 A V E -LO 28 78C 0 -35,-2.7 -35,-2.2 -2,-0.6 3,-0.3 -0.912 13.5-174.8-109.5 112.5 -2.2 -40.4 -8.9 64 68 A A E +LO 27 77C 0 13,-2.6 13,-2.3 -2,-0.7 -37,-0.1 -0.717 58.1 28.8-106.8 155.0 0.8 -42.0 -10.5 65 69 A G S S+ 0 0 14 -39,-0.6 2,-0.3 48,-0.3 -1,-0.2 0.668 82.8 146.7 74.9 19.6 2.9 -41.1 -13.6 66 70 A E + 0 0 21 -40,-0.4 -1,-0.2 -3,-0.3 -45,-0.2 -0.650 18.3 153.0 -94.3 143.9 2.2 -37.4 -13.2 67 71 A F S S+ 0 0 21 -2,-0.3 83,-1.9 1,-0.2 2,-0.7 0.568 72.3 38.1-126.5 -57.2 4.5 -34.5 -14.0 68 72 A D B > -Q 149 0D 26 81,-0.2 3,-1.9 1,-0.1 81,-0.2 -0.874 56.8-173.3-107.2 102.2 2.3 -31.4 -14.8 69 73 A Q T 3 S+ 0 0 43 79,-2.9 -1,-0.1 -2,-0.7 80,-0.1 0.644 86.9 61.8 -68.6 -11.9 -0.7 -31.2 -12.6 70 74 A G T 3 S+ 0 0 45 78,-0.1 2,-0.6 -3,-0.1 -1,-0.3 0.425 86.2 91.5 -92.2 0.9 -1.9 -28.3 -14.8 71 75 A S < - 0 0 36 -3,-1.9 -4,-0.1 77,-0.2 -3,-0.1 -0.868 48.0-178.1-102.4 117.3 -2.0 -30.5 -17.9 72 76 A S S S+ 0 0 130 -2,-0.6 -1,-0.1 1,-0.2 -3,-0.0 0.669 85.8 56.1 -83.1 -17.9 -5.4 -32.2 -18.6 73 77 A S S S+ 0 0 100 2,-0.1 -1,-0.2 0, 0.0 -2,-0.0 0.884 79.6 106.8 -79.9 -41.8 -3.9 -33.9 -21.6 74 78 A E S S- 0 0 48 -6,-0.2 2,-0.5 1,-0.1 -8,-0.0 -0.045 75.1-120.0 -41.9 132.0 -1.0 -35.6 -19.8 75 79 A K + 0 0 195 -10,-0.1 2,-0.2 2,-0.0 -1,-0.1 -0.673 46.6 155.6 -83.3 125.8 -1.6 -39.4 -19.4 76 80 A I - 0 0 58 -2,-0.5 2,-0.5 -10,-0.1 -11,-0.2 -0.813 40.9-113.6-138.9 178.0 -1.7 -40.6 -15.7 77 81 A Q E -O 64 0C 47 -13,-2.3 -13,-2.6 -2,-0.2 2,-1.0 -0.970 16.6-160.1-123.4 116.1 -3.1 -43.3 -13.6 78 82 A K E -O 63 0C 151 -2,-0.5 2,-0.4 -15,-0.2 -15,-0.2 -0.797 19.3-166.1 -96.9 96.0 -5.8 -42.5 -11.0 79 83 A L E -O 62 0C 10 -17,-3.4 -17,-3.1 -2,-1.0 2,-0.1 -0.692 12.8-135.0 -89.4 129.4 -5.6 -45.4 -8.5 80 84 A K E -O 61 0C 153 -2,-0.4 25,-2.3 -19,-0.2 2,-0.5 -0.471 20.2-124.1 -77.5 151.8 -8.3 -46.1 -6.0 81 85 A I E -P 104 0C 9 -21,-0.7 23,-0.2 -23,-0.5 3,-0.1 -0.870 23.1-176.4-101.7 126.8 -7.3 -46.9 -2.4 82 86 A A E - 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