==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 13-MAY-04 1T8N . COMPND 2 MOLECULE: CHYMOTRYPSIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR H.CZAPINSKA,R.HELLAND,J.OTLEWSKI,A.O.SMALAS . 594 8 16 12 4 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24171.0 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 . 171 28.8 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 . 51 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 58 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 44 7.4 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 2 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 . 10 8 1 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, 0.0 117,-0.3 0, 0.0 43,-0.1 0.000 360.0 360.0 360.0 160.3 13.4 -50.4 -7.6 2 2 A G + 0 0 1 115,-2.3 201,-2.5 200,-0.2 116,-0.1 0.513 360.0 104.3 68.3 7.4 15.3 -47.1 -7.2 3 3 A V - 0 0 101 114,-0.4 2,-0.1 199,-0.2 -1,-0.1 -0.868 60.3-149.9-125.8 98.0 16.3 -46.9 -10.9 4 4 A P - 0 0 4 0, 0.0 19,-0.1 0, 0.0 110,-0.1 -0.417 12.3-143.1 -66.0 134.9 14.3 -44.3 -13.0 5 5 A A S S+ 0 0 67 108,-0.5 2,-0.6 107,-0.2 109,-0.1 0.818 100.3 51.6 -65.4 -30.3 13.9 -45.2 -16.7 6 6 A I S S- 0 0 41 107,-0.4 -1,-0.2 16,-0.4 14,-0.1 -0.936 97.3-131.2-109.7 110.8 14.3 -41.4 -17.2 7 7 A Q - 0 0 119 -2,-0.6 16,-0.1 1,-0.1 2,-0.1 -0.376 20.2-124.8 -65.3 133.4 17.4 -40.2 -15.4 8 8 A P - 0 0 21 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 -0.430 13.5-143.8 -76.5 153.7 17.0 -37.1 -13.2 9 9 A V - 0 0 91 -2,-0.1 2,-0.4 2,-0.0 11,-0.2 -0.966 17.3-163.7-121.7 113.1 19.1 -34.0 -13.8 10 10 A L 0 0 53 -2,-0.5 9,-0.0 9,-0.1 144,-0.0 -0.822 360.0 360.0-104.4 137.9 20.0 -32.2 -10.6 11 11 A S 0 0 126 -2,-0.4 5,-0.0 144,-0.0 -2,-0.0 -0.162 360.0 360.0 82.5 360.0 21.4 -28.6 -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 0 0, 0.0 3,-0.7 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 123.0 9.9 -27.1 -2.0 14 17 A V B 3 +A 185 0A 19 171,-3.3 171,-1.3 1,-0.2 128,-0.1 -0.732 360.0 1.5 -88.7 131.7 11.4 -23.6 -1.5 15 18 A N T 3 S+ 0 0 109 126,-0.6 -1,-0.2 -2,-0.4 2,-0.1 0.752 102.1 123.8 65.3 26.9 14.4 -22.8 -3.7 16 19 A G < - 0 0 27 -3,-0.7 2,-0.3 169,-0.1 138,-0.2 -0.052 55.0-118.0 -95.6-156.8 14.3 -26.1 -5.4 17 20 A E E -B 153 0B 61 136,-2.7 136,-2.6 -3,-0.1 2,-0.1 -0.959 27.7 -86.2-145.3 161.7 14.0 -26.6 -9.2 18 21 A E E -B 152 0B 93 -2,-0.3 134,-0.2 134,-0.2 2,-0.2 -0.447 48.1-129.8 -68.1 139.4 11.7 -28.2 -11.8 19 22 A A - 0 0 2 132,-2.5 -1,-0.1 -2,-0.1 132,-0.1 -0.546 25.0 -96.2 -90.7 157.3 12.4 -31.9 -12.2 20 23 A V > - 0 0 46 -2,-0.2 3,-2.3 -11,-0.2 4,-0.2 -0.574 61.1 -92.2 -68.0 131.3 12.9 -33.7 -15.5 21 24 A P T 3 S+ 0 0 66 0, 0.0 -1,-0.1 0, 0.0 47,-0.1 -0.220 105.5 0.1 -51.2 125.5 9.4 -35.1 -16.3 22 25 A G T 3 S+ 0 0 14 45,-0.2 -16,-0.4 2,-0.1 -17,-0.2 0.498 91.5 123.9 74.0 5.3 9.0 -38.6 -15.0 23 26 A S S < S+ 0 0 0 -3,-2.3 -1,-0.1 1,-0.3 3,-0.1 0.487 74.4 48.3 -77.1 -2.5 12.5 -38.8 -13.5 24 27 A W S > S+ 0 0 6 -4,-0.2 3,-2.0 90,-0.1 -1,-0.3 -0.583 72.2 172.8-133.3 66.4 11.1 -39.6 -10.0 25 28 A P T 3 S+ 0 0 1 0, 0.0 91,-1.1 0, 0.0 41,-0.3 0.564 72.0 58.7 -53.1 -18.0 8.7 -42.4 -11.1 26 29 A W T 3 S+ 0 0 0 89,-0.2 17,-2.0 91,-0.1 2,-0.3 0.649 79.6 106.9 -89.1 -16.8 7.8 -43.4 -7.5 27 30 A Q E < +K 42 0C 4 -3,-2.0 39,-0.5 15,-0.2 40,-0.4 -0.452 48.9 179.4 -65.6 123.8 6.5 -39.9 -6.6 28 31 A V E -KL 41 65C 0 13,-2.2 13,-1.2 -2,-0.3 2,-0.5 -0.840 24.6-131.1-122.7 162.2 2.7 -39.9 -6.4 29 32 A S E -KL 40 64C 0 35,-2.3 35,-2.8 -2,-0.3 2,-0.6 -0.954 14.9-146.0-113.3 131.0 0.2 -37.1 -5.5 30 33 A L E +KL 39 63C 1 9,-3.3 8,-2.5 -2,-0.5 9,-1.2 -0.890 29.3 173.4 -99.0 122.3 -2.4 -37.8 -2.9 31 34 A Q E -KL 37 62C 11 31,-2.4 31,-3.0 -2,-0.6 6,-0.2 -0.876 29.3-120.6-128.9 158.6 -5.7 -36.0 -3.8 32 35 A D > - 0 0 35 4,-1.5 3,-2.0 -2,-0.3 29,-0.1 -0.273 53.1 -80.0 -85.3-177.6 -9.2 -35.8 -2.6 33 36 A K T 3 S+ 0 0 128 1,-0.3 -1,-0.1 2,-0.1 28,-0.1 0.665 130.6 53.9 -58.1 -18.7 -12.2 -36.7 -4.7 34 37 A T T 3 S- 0 0 21 2,-0.1 -1,-0.3 563,-0.0 565,-0.1 0.527 122.4-100.8 -94.2 -7.5 -12.1 -33.3 -6.4 35 38 A G < + 0 0 34 -3,-2.0 2,-0.6 1,-0.3 -2,-0.1 0.568 68.1 154.7 98.7 11.7 -8.5 -33.6 -7.5 36 39 A F - 0 0 16 1,-0.1 -4,-1.5 -4,-0.0 2,-0.5 -0.645 40.0-135.4 -80.2 118.2 -7.1 -31.4 -4.7 37 40 A H E +K 31 0C 3 -2,-0.6 -6,-0.2 -6,-0.2 3,-0.1 -0.595 38.0 156.5 -74.5 119.1 -3.5 -32.2 -3.9 38 41 A F E + 0 0 14 -8,-2.5 221,-2.4 -2,-0.5 2,-0.3 0.523 62.1 2.0-119.6 -11.6 -2.9 -32.4 -0.1 39 42 A b E -K 30 0C 0 -9,-1.2 -9,-3.3 219,-0.2 -1,-0.3 -0.985 60.6-123.9-167.2 164.2 0.2 -34.6 0.2 40 43 A G E -K 29 0C 1 151,-3.2 12,-0.4 -2,-0.3 2,-0.3 -0.508 26.7-178.6-106.2 179.5 2.9 -36.6 -1.7 41 44 A G E -K 28 0C 0 -13,-1.2 -13,-2.2 -2,-0.2 2,-0.4 -0.965 21.4-120.7-167.1 172.9 3.8 -40.3 -1.4 42 45 A S E -KM 27 50C 1 8,-2.2 8,-2.9 -2,-0.3 2,-0.3 -0.992 18.5-131.5-133.6 128.8 6.1 -42.9 -2.7 43 46 A L E + M 0 49C 0 -17,-2.0 75,-2.4 -2,-0.4 6,-0.2 -0.587 21.1 179.4 -73.7 133.3 5.3 -46.2 -4.5 44 47 A I S S- 0 0 17 4,-2.3 2,-0.3 1,-0.4 -1,-0.1 0.496 72.0 -19.3-110.3 -10.8 7.2 -49.1 -2.9 45 48 A N S S- 0 0 39 3,-1.0 3,-0.4 71,-0.1 -1,-0.4 -0.917 89.3 -71.9-173.7-176.8 5.7 -51.7 -5.3 46 49 A E S S+ 0 0 88 -2,-0.3 63,-3.0 1,-0.2 3,-0.1 0.635 127.8 34.1 -70.0 -12.7 2.6 -51.9 -7.6 47 50 A N S S+ 0 0 64 61,-0.2 58,-2.6 1,-0.1 2,-0.4 0.472 109.6 64.3-120.1 -3.8 0.1 -52.2 -4.8 48 51 A W E - N 0 104C 14 -3,-0.4 -4,-2.3 56,-0.2 -3,-1.0 -0.966 48.7-170.9-132.3 143.2 1.5 -50.1 -2.0 49 52 A V E -MN 43 103C 0 54,-2.3 54,-3.0 -2,-0.4 2,-0.5 -0.978 13.7-149.2-126.1 136.3 2.3 -46.4 -1.3 50 53 A V E +MN 42 102C 2 -8,-2.9 -8,-2.2 -2,-0.4 2,-0.2 -0.906 31.8 147.3-106.9 133.3 4.2 -45.1 1.7 51 54 A T E - N 0 101C 0 50,-2.9 50,-2.3 -2,-0.5 2,-0.3 -0.747 48.6 -65.8-144.8-168.4 3.3 -41.6 3.0 52 55 A A > - 0 0 0 -12,-0.4 3,-1.0 48,-0.3 5,-0.4 -0.685 30.1-137.0 -92.4 145.6 3.1 -39.6 6.2 53 56 A A G > S+ 0 0 2 -2,-0.3 3,-1.7 1,-0.2 -1,-0.1 0.852 102.2 62.4 -66.6 -34.7 0.6 -40.4 9.0 54 57 A H G 3 S+ 0 0 8 1,-0.3 -1,-0.2 42,-0.1 204,-0.1 0.603 84.1 77.9 -69.9 -8.3 -0.2 -36.7 9.5 55 58 A b G < S- 0 0 3 -3,-1.0 -1,-0.3 -15,-0.1 -2,-0.2 0.700 90.7-146.2 -71.1 -18.1 -1.5 -36.5 6.0 56 59 A G < - 0 0 49 -3,-1.7 -2,-0.1 -4,-0.2 -3,-0.1 0.825 22.5-171.5 56.7 37.7 -4.7 -38.2 7.3 57 60 A V - 0 0 13 -5,-0.4 2,-0.3 -4,-0.1 -1,-0.1 -0.270 3.4-173.0 -60.8 143.8 -5.3 -40.2 4.1 58 61 A T > - 0 0 64 26,-0.0 3,-1.5 45,-0.0 24,-0.1 -0.805 42.3 -96.7-130.0 172.9 -8.7 -42.1 3.9 59 62 A T T 3 S+ 0 0 84 1,-0.3 23,-0.5 -2,-0.3 -2,-0.1 0.579 119.3 66.7 -69.5 -7.5 -10.2 -44.5 1.4 60 63 A S T 3 S+ 0 0 81 21,-0.1 -1,-0.3 2,-0.1 2,-0.1 0.664 89.2 80.9 -84.7 -18.5 -12.0 -41.6 -0.2 61 64 A D S < S- 0 0 21 -3,-1.5 21,-0.7 -29,-0.1 2,-0.3 -0.346 73.4-135.9 -82.7 168.4 -8.8 -40.1 -1.4 62 65 A V E -LO 31 81C 29 -31,-3.0 -31,-2.4 19,-0.1 2,-0.5 -0.933 5.5-130.7-130.5 152.4 -6.9 -41.2 -4.5 63 66 A V E -LO 30 80C 0 17,-3.1 17,-3.7 -2,-0.3 2,-0.6 -0.879 20.2-159.8-100.0 124.8 -3.3 -41.9 -5.5 64 67 A V E -LO 29 79C 0 -35,-2.8 -35,-2.3 -2,-0.5 3,-0.3 -0.922 14.1-175.8-110.2 113.6 -2.2 -40.2 -8.7 65 68 A A E +LO 28 78C 1 13,-2.5 13,-2.3 -2,-0.6 -37,-0.1 -0.724 58.0 28.6-107.8 157.2 0.8 -41.8 -10.3 66 69 A G S S+ 0 0 14 -39,-0.5 2,-0.3 48,-0.3 -1,-0.2 0.679 83.9 145.1 72.4 19.6 2.9 -40.8 -13.3 67 70 A E + 0 0 20 -40,-0.4 -1,-0.2 -3,-0.3 -45,-0.2 -0.623 18.6 152.6 -94.8 148.6 2.1 -37.1 -12.9 68 71 A F S S+ 0 0 16 -2,-0.3 83,-1.7 1,-0.2 2,-0.7 0.510 71.9 38.9-130.9 -58.5 4.4 -34.2 -13.6 69 72 A D B > -Q 150 0D 26 81,-0.2 3,-1.7 1,-0.1 81,-0.3 -0.871 57.2-172.7-105.3 103.7 2.3 -31.1 -14.5 70 73 A Q T 3 S+ 0 0 41 79,-3.1 -1,-0.1 -2,-0.7 80,-0.1 0.610 86.2 62.9 -71.0 -9.6 -0.8 -30.9 -12.3 71 74 A G T 3 S+ 0 0 45 78,-0.1 2,-0.7 -3,-0.0 -1,-0.3 0.471 84.7 90.3 -91.7 -3.0 -1.9 -28.0 -14.5 72 75 A S < - 0 0 37 -3,-1.7 -4,-0.1 77,-0.2 -3,-0.1 -0.848 50.1-177.5 -98.8 112.8 -2.1 -30.3 -17.5 73 76 A S S S+ 0 0 130 -2,-0.7 -1,-0.2 1,-0.2 -3,-0.0 0.737 85.6 53.2 -78.8 -22.4 -5.5 -31.9 -18.0 74 77 A S S S+ 0 0 102 2,-0.1 -1,-0.2 0, 0.0 3,-0.1 0.730 80.3 113.3 -83.8 -24.7 -4.2 -33.8 -21.1 75 78 A E S S- 0 0 46 -6,-0.2 2,-0.5 1,-0.1 -8,-0.0 -0.195 74.1-116.2 -50.9 135.0 -1.2 -35.4 -19.3 76 79 A K + 0 0 197 -10,-0.1 2,-0.3 2,-0.0 -1,-0.1 -0.652 50.2 152.3 -80.8 123.5 -1.5 -39.1 -19.0 77 80 A I - 0 0 60 -2,-0.5 2,-0.5 -10,-0.1 -11,-0.2 -0.853 43.1-114.5-141.3 174.9 -1.7 -40.3 -15.4 78 81 A Q E -O 65 0C 43 -13,-2.3 -13,-2.5 -2,-0.3 2,-0.9 -0.955 17.4-160.2-120.7 112.4 -3.1 -43.1 -13.3 79 82 A K E -O 64 0C 146 -2,-0.5 2,-0.5 -15,-0.2 -15,-0.2 -0.825 19.7-168.5 -91.5 107.2 -5.8 -42.3 -10.7 80 83 A L E -O 63 0C 12 -17,-3.7 -17,-3.1 -2,-0.9 2,-0.1 -0.850 14.1-134.8-104.6 130.7 -5.6 -45.2 -8.3 81 84 A K E -O 62 0C 153 -2,-0.5 25,-2.5 -19,-0.2 26,-0.6 -0.451 20.1-123.0 -78.3 153.3 -8.3 -45.9 -5.7 82 85 A I E -P 105 0C 6 -21,-0.7 23,-0.3 -23,-0.5 3,-0.1 -0.874 22.1-175.3-101.6 124.4 -7.2 -46.8 -2.1 83 86 A A E S- 0 0 51 21,-2.4 2,-0.3 -2,-0.5 22,-0.2 0.872 70.5 -0.6 -84.4 -41.1 -8.5 -50.0 -0.7 84 87 A K E -P 104 0C 107 20,-1.8 20,-2.8 -26,-0.1 2,-0.5 -0.994 58.6-141.6-154.1 145.3 -7.2 -49.7 2.8 85 88 A V E -P 103 0C 39 -2,-0.3 2,-0.7 18,-0.2 18,-0.2 -0.919 9.9-164.3-109.9 128.4 -5.1 -47.2 4.9 86 89 A F E -P 102 0C 27 16,-3.5 16,-2.8 -2,-0.5 2,-0.4 -0.822 8.1-172.6-115.3 92.1 -2.6 -48.5 7.4 87 90 A K E -P 101 0C 121 -2,-0.7 2,-0.3 14,-0.2 14,-0.2 -0.687 37.2-106.9 -82.8 130.9 -1.6 -45.7 9.8 88 91 A N > - 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