==== 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 1P2M . 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) . 24192.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 375 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 . 171 28.9 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 . 54 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 57 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 46 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 9 7 2 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 0 102 0, 0.0 116,-0.2 0, 0.0 117,-0.1 0.000 360.0 360.0 360.0 161.0 13.3 -50.9 -7.6 2 2 A G + 0 0 1 114,-2.1 200,-2.3 199,-0.2 115,-0.1 0.511 360.0 105.1 67.5 6.6 15.2 -47.6 -7.3 3 3 A V - 0 0 100 113,-0.4 2,-0.1 198,-0.2 -1,-0.1 -0.864 60.3-149.6-124.4 97.9 16.2 -47.5 -11.0 4 4 A P - 0 0 4 0, 0.0 18,-0.1 0, 0.0 109,-0.1 -0.391 12.9-142.3 -65.3 136.2 14.2 -45.0 -13.1 5 5 A A S S+ 0 0 67 107,-0.4 2,-0.6 106,-0.2 108,-0.1 0.832 101.0 49.5 -65.4 -30.7 13.6 -45.8 -16.8 6 6 A I S S- 0 0 55 15,-0.5 -1,-0.2 106,-0.4 13,-0.1 -0.941 95.9-132.6-112.1 111.1 14.1 -42.1 -17.3 7 7 A Q - 0 0 122 -2,-0.6 15,-0.1 1,-0.1 2,-0.1 -0.375 18.9-127.9 -66.1 135.3 17.3 -40.8 -15.5 8 8 A P - 0 0 20 0, 0.0 2,-0.6 0, 0.0 -1,-0.1 -0.430 12.4-132.8 -79.9 158.3 16.9 -37.7 -13.5 9 9 A V 0 0 90 -2,-0.1 10,-0.1 0, 0.0 13,-0.0 -0.962 360.0 360.0-115.3 116.2 19.2 -34.7 -14.0 10 10 A L 0 0 106 -2,-0.6 123,-0.0 8,-0.1 143,-0.0 -0.515 360.0 360.0-102.7 360.0 20.5 -33.2 -10.7 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 1 0, 0.0 3,-0.6 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 122.5 10.2 -27.5 -2.4 13 17 A V B 3 -A 184 0A 24 171,-3.2 171,-1.3 1,-0.2 128,-0.1 -0.729 360.0 -0.7 -89.7 131.0 11.8 -24.1 -2.0 14 18 A N T 3 S+ 0 0 111 126,-0.6 -1,-0.2 -2,-0.4 2,-0.1 0.735 101.9 121.9 65.4 26.6 14.8 -23.3 -4.1 15 19 A G < - 0 0 21 -3,-0.6 2,-0.3 169,-0.1 138,-0.2 -0.077 58.0-111.6 -96.4-158.0 14.8 -26.7 -5.8 16 20 A E E -B 152 0B 76 136,-2.9 136,-2.3 -3,-0.1 2,-0.1 -0.955 28.8 -89.4-140.1 159.1 14.5 -27.3 -9.5 17 21 A E E -B 151 0B 78 -2,-0.3 134,-0.2 134,-0.2 2,-0.1 -0.449 47.6-128.8 -66.3 136.7 12.0 -28.8 -12.0 18 22 A A - 0 0 3 132,-2.6 -1,-0.1 -2,-0.1 132,-0.1 -0.474 24.0 -97.0 -86.9 158.7 12.5 -32.5 -12.4 19 23 A V > - 0 0 43 -2,-0.1 3,-2.5 1,-0.1 4,-0.2 -0.593 59.2 -91.2 -71.0 131.6 12.8 -34.4 -15.7 20 24 A P T 3 S- 0 0 68 0, 0.0 -1,-0.1 0, 0.0 47,-0.1 -0.205 107.2 -0.2 -49.2 122.7 9.3 -35.7 -16.5 21 25 A G T 3 S+ 0 0 12 45,-0.2 -15,-0.5 2,-0.1 -16,-0.2 0.508 91.0 124.1 76.1 6.2 8.9 -39.2 -15.1 22 26 A S S < S+ 0 0 0 -3,-2.5 -1,-0.1 1,-0.3 3,-0.1 0.525 75.7 47.7 -76.7 -5.1 12.4 -39.4 -13.6 23 27 A W S > S+ 0 0 7 -4,-0.2 3,-2.0 90,-0.1 -1,-0.3 -0.578 72.3 172.0-131.7 67.0 11.0 -40.1 -10.1 24 28 A P T 3 S+ 0 0 1 0, 0.0 91,-1.2 0, 0.0 41,-0.3 0.559 71.9 58.2 -54.2 -17.0 8.6 -42.9 -11.1 25 29 A W T 3 S+ 0 0 0 89,-0.2 17,-2.0 91,-0.1 2,-0.3 0.642 79.9 106.7 -90.6 -16.3 7.7 -43.8 -7.5 26 30 A Q E < +K 41 0C 4 -3,-2.0 39,-0.5 15,-0.2 40,-0.4 -0.468 49.6 180.0 -66.4 124.0 6.5 -40.3 -6.6 27 31 A V E -KL 40 64C 0 13,-2.2 13,-1.3 -2,-0.3 2,-0.5 -0.832 24.9-129.6-122.6 162.7 2.7 -40.2 -6.4 28 32 A S E -KL 39 63C 0 35,-2.2 35,-2.6 -2,-0.3 2,-0.6 -0.957 14.8-147.1-113.5 127.3 0.2 -37.4 -5.6 29 33 A L E +KL 38 62C 1 9,-3.2 8,-2.5 -2,-0.5 9,-1.3 -0.862 29.6 172.9 -95.9 121.5 -2.4 -38.1 -2.9 30 34 A Q E -KL 36 61C 14 31,-2.4 31,-2.9 -2,-0.6 6,-0.2 -0.884 30.1-118.1-129.3 158.0 -5.6 -36.2 -3.8 31 35 A D > - 0 0 35 4,-1.7 3,-1.9 -2,-0.3 29,-0.1 -0.256 53.1 -80.8 -83.1-179.4 -9.1 -36.0 -2.5 32 36 A K T 3 S+ 0 0 113 1,-0.3 -1,-0.1 2,-0.1 28,-0.1 0.697 130.8 53.5 -56.0 -20.9 -12.1 -37.0 -4.6 33 37 A T T 3 S- 0 0 22 2,-0.1 -1,-0.3 562,-0.0 564,-0.1 0.577 122.2-100.7 -91.9 -10.1 -12.0 -33.6 -6.4 34 38 A G < + 0 0 40 -3,-1.9 2,-0.6 1,-0.3 -2,-0.1 0.543 68.7 152.5 102.3 9.9 -8.4 -33.9 -7.5 35 39 A F - 0 0 16 1,-0.1 -4,-1.7 -4,-0.0 2,-0.4 -0.655 41.8-134.3 -80.4 118.3 -7.0 -31.6 -4.8 36 40 A H E +K 30 0C 3 -2,-0.6 -6,-0.2 -6,-0.2 3,-0.1 -0.582 38.2 157.2 -73.4 120.3 -3.4 -32.5 -3.9 37 41 A F E + 0 0 14 -8,-2.5 221,-2.4 -2,-0.4 2,-0.3 0.547 62.4 2.0-119.2 -13.9 -2.8 -32.6 -0.2 38 42 A b E -K 29 0C 0 -9,-1.3 -9,-3.2 219,-0.2 -1,-0.3 -0.986 61.1-123.1-165.2 164.8 0.3 -34.9 0.2 39 43 A G E -K 28 0C 1 151,-3.4 12,-0.4 -2,-0.3 2,-0.3 -0.531 26.9-179.4-106.5 177.4 2.9 -36.9 -1.7 40 44 A G E -K 27 0C 0 -13,-1.3 -13,-2.2 -2,-0.2 2,-0.4 -0.960 21.6-120.6-165.2 174.4 3.8 -40.6 -1.4 41 45 A S E -KM 26 49C 1 8,-2.2 8,-2.9 -2,-0.3 2,-0.3 -0.995 18.3-131.4-134.3 129.7 6.1 -43.3 -2.7 42 46 A L E + M 0 48C 0 -17,-2.0 75,-2.4 -2,-0.4 6,-0.2 -0.621 21.1 179.5 -75.4 131.6 5.2 -46.5 -4.5 43 47 A I S S- 0 0 17 4,-2.4 2,-0.3 1,-0.4 5,-0.2 0.488 71.9 -19.5-108.7 -9.4 7.1 -49.4 -2.9 44 48 A N S S- 0 0 38 3,-1.0 3,-0.5 71,-0.1 -1,-0.4 -0.925 89.1 -71.4-175.6-178.9 5.5 -52.0 -5.2 45 49 A E S S+ 0 0 88 -2,-0.3 63,-3.1 1,-0.2 3,-0.1 0.654 128.3 33.4 -66.6 -14.6 2.5 -52.3 -7.5 46 50 A N S S+ 0 0 65 61,-0.2 58,-2.6 1,-0.1 2,-0.4 0.482 109.8 63.8-119.8 -4.5 -0.0 -52.5 -4.6 47 51 A W E - N 0 103C 15 -3,-0.5 -4,-2.4 56,-0.2 -3,-1.0 -0.969 48.3-171.9-131.9 142.8 1.4 -50.4 -1.8 48 52 A V E -MN 42 102C 0 54,-2.1 54,-3.0 -2,-0.4 2,-0.4 -0.972 14.1-149.2-125.7 138.0 2.2 -46.7 -1.2 49 53 A V E +MN 41 101C 4 -8,-2.9 -8,-2.2 -2,-0.4 2,-0.2 -0.915 30.9 147.4-109.5 136.2 4.1 -45.3 1.8 50 54 A T E - N 0 100C 0 50,-2.8 50,-2.3 -2,-0.4 2,-0.3 -0.759 48.5 -64.3-146.5-168.0 3.3 -41.8 3.0 51 55 A A > - 0 0 1 -12,-0.4 3,-0.9 48,-0.3 5,-0.4 -0.663 30.3-136.5 -91.9 146.5 3.2 -39.8 6.2 52 56 A A G > S+ 0 0 3 -2,-0.3 3,-1.7 1,-0.2 -1,-0.1 0.853 103.0 61.9 -67.5 -34.5 0.8 -40.5 9.0 53 57 A H G 3 S+ 0 0 9 1,-0.3 -1,-0.2 42,-0.1 204,-0.1 0.657 84.5 77.3 -68.8 -12.1 -0.0 -36.9 9.5 54 58 A b G < S- 0 0 4 -3,-0.9 -1,-0.3 1,-0.1 -2,-0.2 0.725 90.4-147.3 -68.1 -18.9 -1.4 -36.7 6.0 55 59 A G < - 0 0 50 -3,-1.7 -2,-0.1 -4,-0.2 -3,-0.1 0.821 21.1-169.9 56.5 37.6 -4.5 -38.4 7.3 56 60 A V - 0 0 12 -5,-0.4 2,-0.3 -4,-0.1 -1,-0.1 -0.234 3.3-170.1 -58.7 143.7 -5.2 -40.3 4.1 57 61 A T > - 0 0 67 26,-0.0 3,-1.7 4,-0.0 24,-0.1 -0.821 40.3 -99.9-128.7 170.6 -8.6 -42.1 4.0 58 62 A T T 3 S+ 0 0 85 1,-0.3 23,-0.4 -2,-0.3 -2,-0.1 0.479 119.1 66.5 -71.9 -0.0 -10.1 -44.6 1.6 59 63 A S T 3 S+ 0 0 66 21,-0.1 -1,-0.3 2,-0.1 2,-0.1 0.592 89.8 81.7 -92.1 -14.4 -12.0 -41.7 -0.1 60 64 A D S < S- 0 0 21 -3,-1.7 21,-0.7 -29,-0.1 2,-0.3 -0.381 73.0-137.3 -85.3 167.7 -8.7 -40.3 -1.3 61 65 A V E -LO 30 80C 32 -31,-2.9 -31,-2.4 19,-0.1 2,-0.5 -0.929 5.8-130.5-130.7 154.0 -6.9 -41.4 -4.4 62 66 A V E -LO 29 79C 0 17,-3.0 17,-3.7 -2,-0.3 2,-0.6 -0.890 19.3-159.6-102.1 126.1 -3.3 -42.2 -5.4 63 67 A V E -LO 28 78C 0 -35,-2.6 -35,-2.2 -2,-0.5 3,-0.3 -0.919 14.8-176.7-111.0 111.0 -2.2 -40.5 -8.6 64 68 A A E +LO 27 77C 0 13,-2.5 13,-2.4 -2,-0.6 -37,-0.1 -0.719 58.2 28.8-106.8 156.3 0.8 -42.2 -10.3 65 69 A G S S+ 0 0 14 -39,-0.5 2,-0.2 48,-0.4 -1,-0.2 0.650 84.1 144.6 73.9 17.7 2.8 -41.3 -13.3 66 70 A E + 0 0 20 -40,-0.4 -1,-0.2 -3,-0.3 -45,-0.2 -0.598 18.5 152.9 -93.0 149.5 2.1 -37.6 -13.0 67 71 A F S S+ 0 0 24 -2,-0.2 83,-1.8 1,-0.2 2,-0.7 0.507 71.9 39.0-132.2 -57.1 4.4 -34.7 -13.7 68 72 A D B > -Q 149 0D 39 81,-0.2 3,-1.6 1,-0.1 81,-0.2 -0.887 57.5-172.9-106.7 103.9 2.4 -31.6 -14.6 69 73 A Q T 3 S+ 0 0 42 79,-3.0 -1,-0.1 -2,-0.7 80,-0.1 0.622 85.6 62.6 -71.3 -10.5 -0.7 -31.3 -12.4 70 74 A G T 3 S+ 0 0 44 78,-0.1 2,-0.6 -3,-0.1 -1,-0.3 0.435 84.9 91.5 -92.3 -0.2 -1.9 -28.4 -14.6 71 75 A S < - 0 0 37 -3,-1.6 -4,-0.1 77,-0.2 -3,-0.1 -0.862 50.5-175.1-101.5 116.2 -2.1 -30.7 -17.7 72 76 A S S S+ 0 0 129 -2,-0.6 -1,-0.1 1,-0.2 -3,-0.0 0.743 86.0 52.9 -78.1 -24.3 -5.5 -32.3 -18.2 73 77 A S S S+ 0 0 102 2,-0.1 -1,-0.2 0, 0.0 -2,-0.0 0.759 79.7 114.1 -82.6 -26.5 -4.2 -34.3 -21.2 74 78 A E S S- 0 0 46 -6,-0.2 2,-0.5 1,-0.1 -8,-0.0 -0.158 72.7-118.4 -49.0 133.7 -1.3 -35.9 -19.4 75 79 A K + 0 0 197 -10,-0.1 2,-0.3 2,-0.0 -1,-0.1 -0.666 49.2 153.3 -81.4 122.1 -1.7 -39.6 -19.1 76 80 A I - 0 0 55 -2,-0.5 2,-0.5 -10,-0.1 -11,-0.2 -0.845 43.1-114.1-139.8 175.1 -1.8 -40.8 -15.4 77 81 A Q E -O 64 0C 44 -13,-2.4 -13,-2.5 -2,-0.3 2,-0.9 -0.957 18.0-161.6-120.0 113.4 -3.2 -43.5 -13.2 78 82 A K E -O 63 0C 155 -2,-0.5 2,-0.5 -15,-0.2 -15,-0.2 -0.842 19.8-167.4 -94.6 105.6 -5.8 -42.6 -10.7 79 83 A L E -O 62 0C 10 -17,-3.7 -17,-3.0 -2,-0.9 2,-0.1 -0.828 14.3-134.1-103.5 129.9 -5.8 -45.5 -8.2 80 84 A K E -O 61 0C 151 -2,-0.5 25,-2.5 -19,-0.2 26,-0.6 -0.444 20.9-124.3 -76.6 151.1 -8.4 -46.1 -5.5 81 85 A I E -P 104 0C 8 -21,-0.7 23,-0.3 -23,-0.4 3,-0.1 -0.872 21.0-173.9-101.7 122.7 -7.3 -47.0 -2.0 82 86 A A E - 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