==== 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 1P2Q . 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) . 23964.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 370 62.3 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 . 169 28.5 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 . 55 9.3 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 . 43 7.2 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 1 1 0 0 0 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 . 11 7 1 7 7 3 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 43,-0.1 0.000 360.0 360.0 360.0 162.5 13.4 -50.2 -7.7 2 2 A G + 0 0 1 115,-2.2 201,-2.5 200,-0.2 116,-0.1 0.533 360.0 103.7 66.3 9.6 15.3 -46.9 -7.4 3 3 A V - 0 0 100 114,-0.4 2,-0.1 199,-0.2 -1,-0.1 -0.867 60.1-150.9-127.3 97.4 16.3 -46.7 -11.1 4 4 A P - 0 0 3 0, 0.0 110,-0.1 0, 0.0 19,-0.1 -0.436 13.4-141.4 -67.5 136.5 14.2 -44.2 -13.1 5 5 A A S S+ 0 0 68 108,-0.5 2,-0.7 107,-0.2 109,-0.1 0.841 100.5 52.5 -64.0 -32.5 13.8 -45.0 -16.8 6 6 A I S S- 0 0 38 107,-0.5 -1,-0.2 16,-0.4 14,-0.1 -0.920 96.9-131.1-107.4 111.3 14.2 -41.3 -17.3 7 7 A Q - 0 0 116 -2,-0.7 16,-0.1 1,-0.1 17,-0.1 -0.379 19.8-125.1 -65.5 131.4 17.4 -40.0 -15.6 8 8 A P - 0 0 20 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 -0.394 13.8-143.6 -74.2 153.9 16.9 -37.0 -13.4 9 9 A V - 0 0 100 -2,-0.1 2,-0.4 11,-0.0 11,-0.1 -0.965 19.6-174.2-122.3 112.7 19.1 -33.9 -13.9 10 10 A L 0 0 53 -2,-0.5 9,-0.0 1,-0.2 144,-0.0 -0.909 360.0 360.0-112.7 133.2 20.1 -32.1 -10.8 11 11 A S 0 0 141 -2,-0.4 -1,-0.2 144,-0.0 143,-0.0 0.945 360.0 360.0 -64.7 360.0 22.0 -28.8 -10.6 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,-0.7 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 122.9 10.0 -26.9 -2.2 14 17 A V B 3 +A 185 0A 25 171,-3.1 171,-1.3 1,-0.2 128,-0.1 -0.741 360.0 1.7 -89.3 131.4 11.5 -23.5 -1.7 15 18 A N T 3 S+ 0 0 115 126,-0.7 -1,-0.2 -2,-0.4 126,-0.1 0.726 102.3 123.6 66.9 24.9 14.5 -22.6 -3.9 16 19 A G < - 0 0 25 -3,-0.7 2,-0.3 169,-0.1 138,-0.2 -0.017 55.3-117.9 -93.4-156.3 14.4 -26.0 -5.6 17 20 A E E -B 153 0B 56 136,-2.8 136,-2.6 -3,-0.1 2,-0.1 -0.966 27.2 -86.0-146.6 161.1 14.1 -26.5 -9.4 18 21 A E E -B 152 0B 84 -2,-0.3 134,-0.2 134,-0.2 2,-0.2 -0.445 47.8-131.0 -67.4 138.4 11.8 -28.0 -11.9 19 22 A A - 0 0 2 132,-2.5 132,-0.1 -2,-0.1 -1,-0.1 -0.551 24.7 -96.5 -90.8 156.8 12.4 -31.7 -12.4 20 23 A V > - 0 0 46 -2,-0.2 3,-2.3 -11,-0.1 4,-0.2 -0.571 60.5 -92.0 -68.3 131.6 12.8 -33.5 -15.7 21 24 A P T 3 S+ 0 0 66 0, 0.0 -1,-0.1 0, 0.0 47,-0.1 -0.209 105.9 0.6 -50.6 126.1 9.3 -34.9 -16.5 22 25 A G T 3 S+ 0 0 13 45,-0.2 -16,-0.4 2,-0.1 -17,-0.2 0.492 91.4 123.5 73.8 5.2 8.9 -38.5 -15.2 23 26 A S S < S+ 0 0 0 -3,-2.3 -1,-0.1 1,-0.3 3,-0.1 0.496 74.5 48.8 -77.2 -3.1 12.4 -38.6 -13.7 24 27 A W S > S+ 0 0 7 -4,-0.2 3,-2.0 90,-0.1 -1,-0.3 -0.587 72.0 172.6-132.5 66.9 11.0 -39.4 -10.2 25 28 A P T 3 S+ 0 0 1 0, 0.0 91,-1.0 0, 0.0 41,-0.3 0.588 72.3 58.2 -52.8 -20.3 8.6 -42.3 -11.2 26 29 A W T 3 S+ 0 0 0 89,-0.2 17,-2.0 91,-0.1 2,-0.3 0.640 79.9 107.2 -88.1 -16.0 7.8 -43.2 -7.6 27 30 A Q E < +K 42 0C 3 -3,-2.0 39,-0.5 15,-0.2 40,-0.4 -0.464 48.7 179.5 -66.6 123.4 6.5 -39.7 -6.8 28 31 A V E -KL 41 65C 0 13,-2.2 13,-1.3 -2,-0.3 2,-0.5 -0.834 24.8-130.9-121.9 162.0 2.7 -39.7 -6.5 29 32 A S E -KL 40 64C 0 35,-2.2 35,-2.8 -2,-0.3 2,-0.6 -0.957 15.2-145.9-112.9 129.7 0.3 -36.9 -5.7 30 33 A L E +KL 39 63C 0 9,-3.3 8,-2.5 -2,-0.5 9,-1.3 -0.881 29.8 173.9 -97.8 122.2 -2.4 -37.6 -3.0 31 34 A Q E -KL 37 62C 17 31,-2.5 31,-3.1 -2,-0.6 6,-0.2 -0.893 29.4-120.0-129.6 156.8 -5.6 -35.9 -3.9 32 35 A D > - 0 0 38 4,-1.6 3,-2.1 -2,-0.3 29,-0.1 -0.262 53.4 -80.2 -83.4-179.4 -9.2 -35.6 -2.6 33 36 A K T 3 S+ 0 0 124 1,-0.3 -1,-0.1 2,-0.1 28,-0.1 0.675 130.9 53.3 -56.3 -19.3 -12.2 -36.6 -4.8 34 37 A T T 3 S- 0 0 20 2,-0.1 -1,-0.3 563,-0.0 565,-0.1 0.545 122.6-100.3 -93.9 -8.9 -12.1 -33.2 -6.6 35 38 A G < + 0 0 39 -3,-2.1 2,-0.6 1,-0.3 -2,-0.1 0.580 68.4 153.9 100.2 12.8 -8.4 -33.5 -7.6 36 39 A F - 0 0 15 -4,-0.1 -4,-1.6 1,-0.0 2,-0.4 -0.671 40.6-135.1 -81.9 117.9 -7.1 -31.2 -4.8 37 40 A H E +K 31 0C 3 -2,-0.6 -6,-0.2 -6,-0.2 3,-0.1 -0.570 38.2 156.5 -72.9 120.8 -3.4 -32.1 -4.0 38 41 A F E + 0 0 15 -8,-2.5 221,-2.3 -2,-0.4 2,-0.3 0.549 62.8 2.6-120.4 -14.1 -2.8 -32.2 -0.2 39 42 A b E -K 30 0C 0 -9,-1.3 -9,-3.3 219,-0.2 -1,-0.4 -0.984 61.2-124.4-164.4 164.7 0.2 -34.5 0.1 40 43 A G E -K 29 0C 1 151,-3.4 12,-0.4 -2,-0.3 2,-0.3 -0.513 26.5-178.7-106.7 179.8 2.9 -36.4 -1.8 41 44 A G E -K 28 0C 0 -13,-1.3 -13,-2.2 -2,-0.2 2,-0.4 -0.965 21.3-119.9-167.1 174.0 3.8 -40.1 -1.5 42 45 A S E -KM 27 50C 1 8,-2.2 8,-2.8 -2,-0.3 2,-0.3 -0.994 18.3-131.5-134.2 129.9 6.1 -42.8 -2.9 43 46 A L E + M 0 49C 0 -17,-2.0 75,-2.4 -2,-0.4 6,-0.2 -0.616 21.1 179.2 -75.0 132.1 5.3 -46.0 -4.7 44 47 A I S S- 0 0 17 4,-2.4 2,-0.3 1,-0.4 -1,-0.1 0.489 72.3 -19.9-109.3 -9.6 7.2 -48.9 -3.1 45 48 A N S S- 0 0 39 3,-1.0 3,-0.4 71,-0.1 -1,-0.4 -0.921 89.0 -71.6-175.2-177.5 5.7 -51.5 -5.5 46 49 A E S S+ 0 0 88 -2,-0.3 63,-2.9 1,-0.2 3,-0.1 0.635 128.0 34.7 -69.2 -12.4 2.6 -51.7 -7.8 47 50 A N S S+ 0 0 66 61,-0.2 58,-2.5 1,-0.1 2,-0.4 0.494 109.6 62.4-119.6 -5.6 0.1 -52.0 -4.9 48 51 A W E - N 0 104C 14 -3,-0.4 -4,-2.4 56,-0.2 -3,-1.0 -0.970 48.6-170.2-133.0 142.9 1.5 -49.9 -2.1 49 52 A V E -MN 43 103C 0 54,-2.2 54,-3.1 -2,-0.4 2,-0.5 -0.968 13.6-149.2-124.7 137.7 2.3 -46.2 -1.4 50 53 A V E +MN 42 102C 2 -8,-2.8 -8,-2.2 -2,-0.4 2,-0.2 -0.915 31.9 146.8-107.8 133.5 4.2 -44.9 1.6 51 54 A T E - N 0 101C 0 50,-2.8 50,-2.4 -2,-0.5 2,-0.3 -0.767 48.8 -64.3-145.8-169.5 3.3 -41.4 2.8 52 55 A A > - 0 0 0 -12,-0.4 3,-0.9 48,-0.3 5,-0.4 -0.624 30.0-136.3 -89.9 147.8 3.1 -39.4 6.1 53 56 A A G > S+ 0 0 2 -2,-0.3 3,-1.7 1,-0.2 -1,-0.1 0.870 103.2 60.9 -67.4 -36.6 0.7 -40.3 8.9 54 57 A H G 3 S+ 0 0 9 1,-0.3 -1,-0.2 42,-0.1 204,-0.1 0.638 84.5 78.3 -68.4 -11.1 -0.2 -36.6 9.4 55 58 A b G < S- 0 0 4 -3,-0.9 -1,-0.3 1,-0.1 -2,-0.2 0.736 89.9-147.3 -67.9 -19.8 -1.5 -36.4 5.8 56 59 A G < - 0 0 49 -3,-1.7 -2,-0.1 -4,-0.2 -3,-0.1 0.833 21.7-171.5 57.0 38.8 -4.6 -38.1 7.2 57 60 A V - 0 0 13 -5,-0.4 2,-0.3 -4,-0.1 -1,-0.1 -0.277 2.8-171.4 -61.8 143.5 -5.3 -40.0 3.9 58 61 A T > - 0 0 65 26,-0.0 3,-1.6 45,-0.0 24,-0.1 -0.804 41.7 -98.0-128.7 172.3 -8.7 -41.9 3.8 59 62 A T T 3 S+ 0 0 84 1,-0.3 23,-0.4 -2,-0.3 -2,-0.1 0.542 119.9 67.1 -70.0 -4.8 -10.1 -44.4 1.3 60 63 A S T 3 S+ 0 0 81 21,-0.1 -1,-0.3 2,-0.1 2,-0.1 0.659 89.1 81.3 -87.0 -18.2 -12.0 -41.4 -0.3 61 64 A D S < S- 0 0 21 -3,-1.6 21,-0.7 -29,-0.1 2,-0.3 -0.361 73.5-134.9 -83.3 167.3 -8.7 -39.9 -1.5 62 65 A V E -LO 31 81C 32 -31,-3.1 -31,-2.5 19,-0.1 2,-0.6 -0.931 4.8-132.9-128.4 149.9 -6.9 -41.0 -4.6 63 66 A V E -LO 30 80C 0 17,-3.0 17,-3.7 -2,-0.3 2,-0.7 -0.880 20.2-159.3-100.3 123.6 -3.3 -41.7 -5.6 64 67 A V E -LO 29 79C 0 -35,-2.8 -35,-2.2 -2,-0.6 3,-0.3 -0.911 13.8-175.1-109.1 112.1 -2.2 -40.0 -8.8 65 68 A A E +LO 28 78C 0 13,-2.5 13,-2.3 -2,-0.7 -37,-0.1 -0.729 58.5 27.9-106.5 154.6 0.8 -41.6 -10.4 66 69 A G S S+ 0 0 13 -39,-0.5 2,-0.2 48,-0.3 -1,-0.2 0.670 83.6 145.7 74.8 19.0 2.9 -40.6 -13.4 67 70 A E + 0 0 20 -40,-0.4 -1,-0.2 -3,-0.3 -45,-0.2 -0.609 18.0 152.2 -93.5 148.6 2.1 -36.9 -13.0 68 71 A F S S+ 0 0 22 -2,-0.2 83,-1.8 1,-0.2 2,-0.8 0.506 72.3 38.9-131.1 -59.3 4.4 -34.0 -13.8 69 72 A D B > -Q 150 0D 40 81,-0.2 3,-1.7 1,-0.1 81,-0.3 -0.867 58.3-172.1-104.5 102.1 2.3 -30.9 -14.6 70 73 A Q T 3 S+ 0 0 40 79,-3.1 -1,-0.1 -2,-0.8 80,-0.1 0.646 86.4 61.6 -68.7 -12.2 -0.7 -30.8 -12.4 71 74 A G T 3 S+ 0 0 43 78,-0.1 2,-0.7 -3,-0.1 -1,-0.3 0.524 84.4 92.2 -89.7 -6.3 -2.0 -27.9 -14.5 72 75 A S < - 0 0 38 -3,-1.7 -4,-0.1 1,-0.2 -3,-0.1 -0.804 50.2-176.8 -94.1 112.1 -2.1 -30.1 -17.6 73 76 A S S S+ 0 0 131 -2,-0.7 -1,-0.2 1,-0.2 -3,-0.0 0.730 85.6 51.7 -77.5 -22.2 -5.5 -31.7 -18.1 74 77 A S S S+ 0 0 100 2,-0.1 -1,-0.2 0, 0.0 3,-0.1 0.731 79.9 113.6 -86.1 -25.2 -4.3 -33.7 -21.1 75 78 A E S S- 0 0 47 -6,-0.2 2,-0.4 1,-0.1 -8,-0.0 -0.202 74.6-116.0 -49.8 132.9 -1.2 -35.2 -19.4 76 79 A K + 0 0 192 -10,-0.0 2,-0.3 2,-0.0 -1,-0.1 -0.618 50.3 153.7 -78.7 126.5 -1.6 -38.9 -19.1 77 80 A I - 0 0 58 -2,-0.4 2,-0.5 -3,-0.1 -11,-0.2 -0.857 42.9-113.8-142.6 175.7 -1.8 -40.1 -15.6 78 81 A Q E -O 65 0C 41 -13,-2.3 -13,-2.5 -2,-0.3 2,-0.9 -0.958 17.4-160.8-121.2 112.4 -3.1 -42.9 -13.4 79 82 A K E -O 64 0C 159 -2,-0.5 2,-0.5 -15,-0.2 -15,-0.2 -0.828 20.4-167.4 -92.2 105.0 -5.8 -42.1 -10.9 80 83 A L E -O 63 0C 9 -17,-3.7 -17,-3.0 -2,-0.9 2,-0.1 -0.835 13.8-134.5-102.7 127.8 -5.6 -45.0 -8.4 81 84 A K E -O 62 0C 152 -2,-0.5 25,-2.4 -19,-0.2 2,-0.6 -0.413 19.9-124.1 -74.9 152.0 -8.3 -45.7 -5.8 82 85 A I E -P 105 0C 6 -21,-0.7 23,-0.3 -23,-0.4 3,-0.1 -0.880 21.5-174.4-101.8 122.5 -7.2 -46.6 -2.3 83 86 A A E S- 0 0 51 21,-2.4 2,-0.3 -2,-0.6 22,-0.2 0.888 70.2 -1.8 -81.7 -42.7 -8.5 -49.9 -0.9 84 87 A K E -P 104 0C 111 20,-1.8 20,-2.9 -26,-0.1 2,-0.5 -0.993 59.0-140.3-153.9 144.9 -7.2 -49.5 2.7 85 88 A V E -P 103 0C 38 -2,-0.3 2,-0.7 18,-0.2 18,-0.2 -0.915 10.8-164.2-108.9 126.4 -5.1 -47.1 4.8 86 89 A F E -P 102 0C 26 16,-3.5 16,-2.7 -2,-0.5 2,-0.4 -0.819 8.2-173.0-113.2 92.4 -2.6 -48.4 7.3 87 90 A K E -P 101 0C 115 -2,-0.7 14,-0.2 14,-0.2 2,-0.2 -0.694 36.5-107.7 -84.0 131.8 -1.6 -45.6 9.7 88 91 A N > - 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