==== 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 1P2N . COMPND 2 MOLECULE: CHYMOTRYPSINOGEN A; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR R.HELLAND,H.CZAPINSKA,I.LEIROS,M.OLUFSEN,J.OTLEWSKI, . 594 8 16 12 4 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24206.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 376 63.3 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 . 174 29.3 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 1.3 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 . 53 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 61 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 46 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 0 0 0 0 0 2 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 . 11 5 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, 0.0 117,-0.3 0, 0.0 118,-0.1 0.000 360.0 360.0 360.0 161.6 13.4 -50.7 -7.5 2 2 A G + 0 0 1 115,-2.2 201,-2.3 200,-0.2 116,-0.1 0.494 360.0 105.2 65.9 6.6 15.4 -47.4 -7.2 3 3 A V - 0 0 101 114,-0.3 2,-0.1 199,-0.2 -1,-0.1 -0.866 60.1-149.8-123.7 98.0 16.3 -47.3 -10.9 4 4 A P - 0 0 4 0, 0.0 110,-0.1 0, 0.0 19,-0.1 -0.409 12.2-143.6 -66.1 135.6 14.4 -44.7 -12.9 5 5 A A S S+ 0 0 67 108,-0.5 2,-0.6 107,-0.2 109,-0.1 0.820 100.3 50.1 -66.4 -29.9 13.8 -45.5 -16.6 6 6 A I S S- 0 0 36 107,-0.5 -1,-0.2 16,-0.4 14,-0.1 -0.943 97.0-131.2-111.8 111.0 14.3 -41.8 -17.1 7 7 A Q - 0 0 117 -2,-0.6 16,-0.1 1,-0.1 17,-0.1 -0.382 19.6-125.9 -65.9 131.4 17.4 -40.6 -15.4 8 8 A P - 0 0 19 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 -0.384 13.6-141.8 -74.3 156.3 17.0 -37.5 -13.2 9 9 A V - 0 0 93 -2,-0.1 2,-0.3 2,-0.0 11,-0.1 -0.963 19.8-167.9-123.1 112.1 19.2 -34.4 -13.8 10 10 A L 0 0 50 -2,-0.5 9,-0.0 9,-0.1 144,-0.0 -0.801 360.0 360.0-106.3 144.5 20.3 -32.6 -10.6 11 11 A S 0 0 133 -2,-0.3 -2,-0.0 144,-0.0 0, 0.0 -0.307 360.0 360.0 93.0 360.0 21.9 -29.2 -10.3 12 ! 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 13 16 A I > 0 0 1 0, 0.0 3,-0.8 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 119.9 10.2 -27.2 -2.1 14 17 A V B 3 +A 185 0A 18 171,-3.1 171,-1.4 1,-0.2 128,-0.1 -0.696 360.0 2.4 -85.2 131.5 11.8 -23.8 -1.6 15 18 A N T 3 S+ 0 0 105 126,-0.6 -1,-0.2 -2,-0.4 2,-0.1 0.729 101.7 123.2 66.5 25.2 14.8 -23.1 -3.8 16 19 A G < - 0 0 26 -3,-0.8 2,-0.3 169,-0.1 138,-0.2 -0.076 55.5-118.1 -94.2-158.8 14.6 -26.4 -5.6 17 20 A E E -B 153 0B 62 136,-2.8 136,-2.5 -3,-0.1 2,-0.1 -0.963 28.2 -86.2-144.1 160.0 14.3 -27.0 -9.3 18 21 A E E -B 152 0B 90 -2,-0.3 134,-0.2 134,-0.2 2,-0.2 -0.427 48.2-129.3 -66.2 137.5 11.9 -28.5 -11.8 19 22 A A - 0 0 2 132,-2.6 -1,-0.1 -2,-0.1 132,-0.1 -0.499 24.5 -96.8 -88.3 157.8 12.5 -32.2 -12.2 20 23 A V > - 0 0 46 -2,-0.2 3,-2.4 -11,-0.1 4,-0.2 -0.586 59.9 -91.8 -69.8 131.3 12.9 -34.0 -15.5 21 24 A P T 3 S+ 0 0 68 0, 0.0 -1,-0.1 0, 0.0 47,-0.1 -0.205 106.2 0.3 -49.8 126.1 9.5 -35.4 -16.3 22 25 A G T 3 S+ 0 0 14 45,-0.2 -16,-0.4 2,-0.1 -17,-0.2 0.495 91.2 123.7 73.3 5.7 9.1 -39.0 -15.0 23 26 A S S < S+ 0 0 0 -3,-2.4 -1,-0.1 1,-0.3 3,-0.1 0.538 74.8 48.1 -76.4 -6.4 12.6 -39.1 -13.5 24 27 A W S > S+ 0 0 7 -4,-0.2 3,-2.1 90,-0.1 -1,-0.3 -0.573 72.2 173.1-130.5 66.7 11.2 -39.9 -10.0 25 28 A P T 3 S+ 0 0 1 0, 0.0 91,-1.2 0, 0.0 41,-0.3 0.572 72.2 57.9 -51.8 -19.2 8.7 -42.7 -10.9 26 29 A W T 3 S+ 0 0 0 89,-0.2 17,-2.0 91,-0.1 2,-0.3 0.636 79.5 107.3 -90.0 -15.6 7.9 -43.6 -7.3 27 30 A Q E < +K 42 0C 4 -3,-2.1 39,-0.5 15,-0.2 40,-0.4 -0.473 48.8 179.8 -66.8 123.2 6.6 -40.1 -6.5 28 31 A V E -KL 41 65C 0 13,-2.3 13,-1.3 -2,-0.3 2,-0.5 -0.828 24.9-130.8-121.4 162.4 2.8 -40.0 -6.2 29 32 A S E -KL 40 64C 0 35,-2.2 35,-2.6 -2,-0.3 2,-0.6 -0.959 15.2-146.2-113.3 128.3 0.4 -37.2 -5.4 30 33 A L E +KL 39 63C 0 9,-3.4 8,-2.5 -2,-0.5 9,-1.3 -0.871 29.3 174.7 -96.4 122.2 -2.2 -37.9 -2.7 31 34 A Q E -KL 37 62C 15 31,-2.3 31,-3.1 -2,-0.6 6,-0.2 -0.895 28.9-119.0-128.8 156.3 -5.4 -36.1 -3.6 32 35 A D > - 0 0 34 4,-1.8 3,-1.9 -2,-0.3 29,-0.1 -0.223 53.3 -80.0 -81.4-178.1 -9.0 -35.9 -2.3 33 36 A K T 3 S+ 0 0 113 1,-0.3 -1,-0.1 2,-0.1 28,-0.1 0.659 131.2 53.1 -57.9 -17.4 -12.0 -36.9 -4.4 34 37 A T T 3 S- 0 0 23 2,-0.1 -1,-0.3 563,-0.0 565,-0.1 0.549 122.6-100.4 -95.8 -8.8 -11.9 -33.6 -6.2 35 38 A G < + 0 0 39 -3,-1.9 2,-0.6 1,-0.3 -2,-0.1 0.575 68.9 152.9 100.4 12.8 -8.3 -33.8 -7.3 36 39 A F - 0 0 14 1,-0.0 -4,-1.8 -4,-0.0 2,-0.4 -0.683 41.6-134.0 -82.7 118.9 -6.9 -31.5 -4.6 37 40 A H E +K 31 0C 3 -2,-0.6 -6,-0.2 -6,-0.2 3,-0.1 -0.571 38.7 156.4 -73.0 120.8 -3.2 -32.4 -3.8 38 41 A F E + 0 0 15 -8,-2.5 221,-2.4 -2,-0.4 2,-0.3 0.555 62.7 4.0-120.0 -15.1 -2.7 -32.5 0.0 39 42 A b E -K 30 0C 0 -9,-1.3 -9,-3.4 219,-0.2 -1,-0.3 -0.988 61.0-124.2-163.1 164.2 0.4 -34.8 0.3 40 43 A G E -K 29 0C 1 151,-3.4 12,-0.4 -2,-0.3 2,-0.3 -0.520 27.0-179.8-105.2 178.2 3.1 -36.7 -1.5 41 44 A G E -K 28 0C 0 -13,-1.3 -13,-2.3 -2,-0.2 2,-0.4 -0.965 21.8-120.7-166.7 172.9 3.9 -40.4 -1.2 42 45 A S E -KM 27 50C 1 8,-2.2 8,-2.8 -2,-0.3 2,-0.3 -0.994 18.7-130.8-133.2 130.0 6.2 -43.1 -2.6 43 46 A L E + M 0 49C 0 -17,-2.0 75,-2.3 -2,-0.4 6,-0.2 -0.617 21.5 179.5 -74.5 131.3 5.4 -46.3 -4.4 44 47 A I E S- 0 0 17 4,-2.4 2,-0.3 1,-0.4 5,-0.1 0.464 71.6 -21.2-109.3 -7.5 7.2 -49.3 -2.7 45 48 A N E > S- M 0 48C 39 3,-1.0 3,-0.6 71,-0.1 -1,-0.4 -0.925 88.9 -69.7-179.1 179.5 5.7 -51.8 -5.1 46 49 A E T 3 S+ 0 0 86 -2,-0.3 63,-2.9 1,-0.2 3,-0.0 0.689 128.3 32.7 -61.9 -20.5 2.7 -52.2 -7.4 47 50 A N T 3 S+ 0 0 65 61,-0.2 58,-2.6 1,-0.1 2,-0.4 0.455 110.0 64.1-117.8 -1.5 0.2 -52.4 -4.5 48 51 A W E < -MN 45 104C 16 -3,-0.6 -4,-2.4 56,-0.2 -3,-1.0 -0.977 48.0-171.6-134.1 142.5 1.6 -50.2 -1.7 49 52 A V E -MN 43 103C 0 54,-2.2 54,-3.0 -2,-0.4 2,-0.4 -0.967 13.9-149.5-124.9 139.2 2.4 -46.5 -1.1 50 53 A V E +MN 42 102C 3 -8,-2.8 -8,-2.2 -2,-0.4 2,-0.2 -0.924 31.3 146.2-111.0 135.7 4.3 -45.2 1.9 51 54 A T E - N 0 101C 0 50,-2.7 50,-2.4 -2,-0.4 2,-0.3 -0.762 48.9 -62.7-147.4-168.5 3.5 -41.7 3.2 52 55 A A > - 0 0 0 -12,-0.4 3,-0.9 48,-0.3 5,-0.4 -0.642 30.6-136.9 -90.4 146.7 3.3 -39.7 6.4 53 56 A A G > S+ 0 0 4 -2,-0.3 3,-1.8 1,-0.2 -1,-0.1 0.871 102.7 61.7 -67.4 -36.2 0.9 -40.4 9.2 54 57 A H G 3 S+ 0 0 8 1,-0.3 -1,-0.2 42,-0.1 204,-0.1 0.654 84.2 78.4 -67.6 -12.1 0.0 -36.8 9.7 55 58 A b G < S- 0 0 4 -3,-0.9 -1,-0.3 1,-0.1 -2,-0.2 0.714 90.1-146.5 -67.5 -18.7 -1.3 -36.6 6.1 56 59 A G < - 0 0 50 -3,-1.8 -2,-0.1 -4,-0.2 -3,-0.1 0.821 22.2-170.9 57.0 37.2 -4.4 -38.3 7.5 57 60 A V - 0 0 14 -5,-0.4 2,-0.3 -4,-0.1 -1,-0.1 -0.242 3.3-171.6 -59.9 144.5 -5.1 -40.2 4.3 58 61 A T > - 0 0 64 26,-0.0 3,-1.6 4,-0.0 24,-0.1 -0.819 41.5 -99.0-130.0 171.9 -8.5 -42.1 4.1 59 62 A T T 3 S+ 0 0 84 1,-0.3 23,-0.4 -2,-0.3 -2,-0.1 0.534 119.6 66.4 -71.0 -3.9 -10.0 -44.6 1.6 60 63 A S T 3 S+ 0 0 68 21,-0.1 -1,-0.3 2,-0.1 2,-0.1 0.628 89.9 80.3 -88.6 -16.4 -11.9 -41.6 0.1 61 64 A D S < S- 0 0 20 -3,-1.6 21,-0.7 -29,-0.1 2,-0.3 -0.399 73.8-136.9 -85.3 166.4 -8.6 -40.1 -1.1 62 65 A V E -LO 31 81C 33 -31,-3.1 -31,-2.3 19,-0.1 2,-0.5 -0.905 5.7-130.2-128.5 155.7 -6.7 -41.3 -4.2 63 66 A V E -LO 30 80C 0 17,-3.0 17,-3.8 -2,-0.3 2,-0.7 -0.905 19.7-159.3-103.5 125.9 -3.2 -42.0 -5.3 64 67 A V E -LO 29 79C 0 -35,-2.6 -35,-2.2 -2,-0.5 3,-0.3 -0.919 14.1-175.1-110.7 111.7 -2.1 -40.4 -8.5 65 68 A A E +LO 28 78C 0 13,-2.5 13,-2.5 -2,-0.7 -37,-0.1 -0.722 58.7 27.8-106.1 154.9 0.9 -42.0 -10.1 66 69 A G S S+ 0 0 15 -39,-0.5 2,-0.3 48,-0.3 -1,-0.2 0.684 83.6 145.8 73.6 20.6 3.0 -41.1 -13.1 67 70 A E + 0 0 20 -40,-0.4 -1,-0.2 -3,-0.3 -45,-0.2 -0.629 18.3 152.3 -94.9 149.1 2.3 -37.4 -12.7 68 71 A F S S+ 0 0 18 -2,-0.3 83,-1.7 1,-0.2 2,-0.7 0.512 72.3 39.0-132.0 -57.3 4.6 -34.4 -13.5 69 72 A D B > -Q 150 0D 28 81,-0.2 3,-1.6 1,-0.1 81,-0.2 -0.883 57.3-173.0-106.4 103.3 2.4 -31.4 -14.4 70 73 A Q T 3 S+ 0 0 40 79,-3.0 -1,-0.1 -2,-0.7 80,-0.1 0.611 86.8 61.0 -71.2 -9.3 -0.6 -31.1 -12.2 71 74 A G T 3 S+ 0 0 43 78,-0.1 2,-0.6 -3,-0.0 -1,-0.3 0.462 85.2 92.8 -94.1 -2.5 -1.8 -28.3 -14.3 72 75 A S < - 0 0 37 -3,-1.6 -4,-0.1 77,-0.2 -3,-0.1 -0.834 50.0-175.4 -97.7 116.6 -1.9 -30.5 -17.4 73 76 A S S S+ 0 0 129 -2,-0.6 -1,-0.1 1,-0.2 -3,-0.0 0.762 85.6 52.0 -78.9 -26.1 -5.3 -32.1 -18.1 74 77 A S S S+ 0 0 99 2,-0.1 -1,-0.2 0, 0.0 -2,-0.0 0.819 80.2 112.0 -79.9 -32.4 -4.0 -34.1 -21.1 75 78 A E S S- 0 0 45 -6,-0.2 2,-0.5 1,-0.1 -8,-0.0 -0.118 73.4-119.9 -45.4 130.2 -1.1 -35.6 -19.3 76 79 A K + 0 0 198 -10,-0.0 2,-0.3 2,-0.0 -1,-0.1 -0.643 47.2 155.4 -80.4 125.2 -1.6 -39.4 -18.9 77 80 A I - 0 0 55 -2,-0.5 2,-0.5 -10,-0.1 -11,-0.2 -0.837 42.0-112.9-139.5 175.6 -1.6 -40.5 -15.2 78 81 A Q E -O 65 0C 44 -13,-2.5 -13,-2.5 -2,-0.3 2,-0.9 -0.954 18.4-161.4-119.9 112.2 -3.0 -43.3 -13.1 79 82 A K E -O 64 0C 156 -2,-0.5 2,-0.4 -15,-0.2 -15,-0.2 -0.833 19.9-167.4 -93.0 106.3 -5.7 -42.4 -10.5 80 83 A L E -O 63 0C 13 -17,-3.8 -17,-3.0 -2,-0.9 2,-0.1 -0.831 14.6-133.5-103.9 131.6 -5.6 -45.3 -8.1 81 84 A K E -O 62 0C 153 -2,-0.4 25,-2.3 -19,-0.2 26,-0.6 -0.475 21.2-124.2 -77.9 149.8 -8.2 -46.0 -5.4 82 85 A I E -P 105 0C 6 -21,-0.7 23,-0.3 -23,-0.4 3,-0.1 -0.861 20.9-173.0-100.0 122.3 -7.1 -46.8 -1.9 83 86 A A E - 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