==== 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 1T8L . COMPND 2 MOLECULE: CHYMOTRYPSIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR H.CZAPINSKA,R.HELLAND,J.OTLEWSKI,A.O.SMALAS . 596 8 16 12 4 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24364.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 368 61.7 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 29.0 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 . 50 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 59 9.9 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 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 . 9 6 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,-0.2 0, 0.0 43,-0.1 0.000 360.0 360.0 360.0 161.8 13.5 -50.2 -7.6 2 2 A G + 0 0 1 115,-2.3 201,-2.5 200,-0.2 116,-0.1 0.516 360.0 106.5 64.9 8.7 15.4 -46.9 -7.3 3 3 A V - 0 0 100 114,-0.4 2,-0.1 199,-0.2 -1,-0.1 -0.871 59.8-149.1-123.9 98.3 16.4 -46.8 -11.0 4 4 A P - 0 0 4 0, 0.0 19,-0.1 0, 0.0 110,-0.1 -0.414 10.9-145.7 -65.7 133.9 14.5 -44.2 -13.0 5 5 A A S S+ 0 0 68 108,-0.5 2,-0.7 107,-0.2 109,-0.1 0.826 99.9 51.3 -66.5 -30.6 14.0 -45.0 -16.7 6 6 A I S S- 0 0 40 107,-0.5 -1,-0.2 16,-0.4 14,-0.1 -0.934 97.8-131.8-109.3 110.5 14.3 -41.3 -17.2 7 7 A Q - 0 0 118 -2,-0.7 16,-0.1 1,-0.1 17,-0.1 -0.386 18.9-125.4 -66.3 132.0 17.4 -40.0 -15.5 8 8 A P - 0 0 20 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 -0.397 13.9-144.7 -74.9 155.4 17.0 -37.0 -13.3 9 9 A V - 0 0 98 -2,-0.1 2,-0.4 0, 0.0 11,-0.1 -0.970 19.1-175.6-124.8 113.8 19.2 -33.9 -13.8 10 10 A L 0 0 55 -2,-0.5 9,-0.0 9,-0.1 144,-0.0 -0.897 360.0 360.0-113.0 138.9 20.2 -32.0 -10.7 11 11 A S 0 0 134 -2,-0.4 144,-0.1 144,-0.0 6,-0.0 -0.216 360.0 360.0 -73.3 360.0 22.1 -28.7 -10.5 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 0.000 360.0 360.0 360.0 123.0 10.0 -27.0 -2.0 14 17 A V B 3 +A 185 0A 17 171,-3.3 171,-1.3 1,-0.2 128,-0.1 -0.713 360.0 0.6 -88.0 132.5 11.6 -23.5 -1.5 15 18 A N T 3 S+ 0 0 110 126,-0.7 -1,-0.2 -2,-0.4 2,-0.1 0.767 101.8 123.6 64.1 28.2 14.6 -22.6 -3.7 16 19 A G < - 0 0 27 -3,-0.7 2,-0.3 169,-0.1 138,-0.2 -0.066 55.5-117.4 -96.5-156.9 14.5 -26.0 -5.5 17 20 A E E -B 153 0B 56 136,-2.8 136,-2.6 -2,-0.1 2,-0.2 -0.950 28.0 -85.7-144.0 163.3 14.2 -26.5 -9.2 18 21 A E E -B 152 0B 94 -2,-0.3 134,-0.2 134,-0.2 2,-0.1 -0.501 48.3-130.8 -70.4 135.3 11.9 -28.0 -11.8 19 22 A A - 0 0 2 132,-2.7 -1,-0.1 -2,-0.2 132,-0.1 -0.445 25.1 -95.3 -85.9 160.3 12.5 -31.7 -12.2 20 23 A V > - 0 0 46 -11,-0.1 3,-2.4 -2,-0.1 4,-0.2 -0.609 60.2 -92.6 -71.4 130.5 12.9 -33.5 -15.5 21 24 A P T 3 S+ 0 0 65 0, 0.0 -1,-0.1 0, 0.0 47,-0.1 -0.198 106.1 0.8 -49.5 126.4 9.5 -34.9 -16.3 22 25 A G T 3 S+ 0 0 13 45,-0.2 -16,-0.4 2,-0.1 -17,-0.2 0.487 91.4 123.8 73.7 4.8 9.1 -38.5 -15.0 23 26 A S S < S+ 0 0 0 -3,-2.4 -1,-0.1 1,-0.3 3,-0.1 0.534 75.0 47.2 -75.7 -5.9 12.6 -38.6 -13.5 24 27 A W S > S+ 0 0 7 -4,-0.2 3,-1.9 90,-0.1 -1,-0.3 -0.584 71.9 172.3-131.7 67.0 11.2 -39.4 -10.0 25 28 A P T 3 S+ 0 0 1 0, 0.0 91,-1.1 0, 0.0 41,-0.3 0.570 71.7 59.0 -53.4 -18.9 8.7 -42.3 -11.0 26 29 A W T 3 S+ 0 0 0 89,-0.2 17,-2.1 91,-0.1 2,-0.2 0.667 79.9 106.4 -87.9 -17.8 7.9 -43.2 -7.4 27 30 A Q E < -K 42 0C 3 -3,-1.9 39,-0.5 15,-0.2 40,-0.4 -0.435 49.4-180.0 -65.0 124.9 6.6 -39.8 -6.5 28 31 A V E -KL 41 65C 0 13,-2.4 13,-1.3 -2,-0.2 2,-0.5 -0.852 24.5-130.5-123.7 161.3 2.8 -39.7 -6.3 29 32 A S E -KL 40 64C 0 35,-2.2 35,-2.7 -2,-0.3 2,-0.6 -0.945 15.1-146.2-111.4 131.5 0.4 -37.0 -5.5 30 33 A L E +KL 39 63C 1 9,-3.2 8,-2.5 -2,-0.5 9,-1.3 -0.893 29.6 172.3 -99.6 122.9 -2.3 -37.6 -2.8 31 34 A Q E -KL 37 62C 14 31,-2.3 31,-3.0 -2,-0.6 6,-0.2 -0.898 29.9-119.4-130.7 157.8 -5.5 -35.8 -3.7 32 35 A D > - 0 0 35 4,-1.6 3,-1.6 -2,-0.3 29,-0.1 -0.198 54.0 -78.5 -83.4-174.7 -9.1 -35.7 -2.5 33 36 A K T 3 S+ 0 0 124 1,-0.3 -1,-0.1 2,-0.1 28,-0.1 0.641 131.3 53.1 -60.6 -15.7 -12.1 -36.6 -4.6 34 37 A T T 3 S- 0 0 20 2,-0.1 -1,-0.3 565,-0.0 567,-0.1 0.566 121.9-100.9 -96.6 -10.7 -11.9 -33.2 -6.4 35 38 A G < + 0 0 39 -3,-1.6 2,-0.6 1,-0.3 -2,-0.1 0.563 68.0 154.0 100.9 12.5 -8.3 -33.5 -7.4 36 39 A F - 0 0 16 1,-0.1 -4,-1.6 2,-0.0 2,-0.5 -0.659 40.8-134.1 -81.3 119.3 -6.9 -31.2 -4.7 37 40 A H E +K 31 0C 3 -2,-0.6 -6,-0.2 -6,-0.2 3,-0.1 -0.594 38.9 156.0 -74.7 119.9 -3.3 -32.1 -3.8 38 41 A F E + 0 0 15 -8,-2.5 222,-2.4 -2,-0.5 2,-0.3 0.560 62.5 3.2-119.0 -16.1 -2.7 -32.3 -0.0 39 42 A b E -K 30 0C 0 -9,-1.3 -9,-3.2 220,-0.2 -1,-0.3 -0.986 60.5-125.4-162.7 164.8 0.3 -34.5 0.3 40 43 A G E +K 29 0C 1 151,-3.5 12,-0.4 -2,-0.3 2,-0.3 -0.520 26.5 179.0-106.5 179.6 3.0 -36.4 -1.6 41 44 A G E -K 28 0C 0 -13,-1.3 -13,-2.4 -2,-0.2 2,-0.4 -0.966 22.1-119.4-168.8 172.5 3.9 -40.1 -1.3 42 45 A S E -KM 27 50C 1 8,-2.3 8,-2.8 -2,-0.3 2,-0.3 -0.992 18.8-129.5-132.0 131.9 6.2 -42.8 -2.7 43 46 A L E + M 0 49C 0 -17,-2.1 75,-2.5 -2,-0.4 6,-0.2 -0.599 21.7 178.9 -75.0 133.4 5.4 -46.0 -4.5 44 47 A I E S- 0 0 17 4,-2.4 2,-0.3 1,-0.4 -1,-0.2 0.477 72.3 -19.6-110.4 -10.1 7.3 -48.9 -2.9 45 48 A N E > S- M 0 48C 38 3,-1.0 3,-0.5 71,-0.1 -1,-0.4 -0.930 88.1 -72.2-175.8-179.5 5.8 -51.5 -5.3 46 49 A E T 3 S+ 0 0 89 -2,-0.3 63,-3.1 1,-0.2 3,-0.0 0.694 128.2 33.8 -65.3 -18.3 2.7 -51.8 -7.6 47 50 A N T 3 S+ 0 0 67 61,-0.2 58,-2.4 1,-0.1 2,-0.4 0.458 110.2 64.6-116.5 -2.7 0.2 -52.1 -4.7 48 51 A W E < -MN 45 104C 14 -3,-0.5 -4,-2.4 56,-0.2 -3,-1.0 -0.973 48.0-172.4-133.6 142.1 1.6 -49.9 -1.9 49 52 A V E -MN 43 103C 0 54,-2.2 54,-3.0 -2,-0.4 2,-0.4 -0.975 13.9-149.9-125.7 136.4 2.4 -46.3 -1.3 50 53 A V E +MN 42 102C 2 -8,-2.8 -8,-2.3 -2,-0.4 2,-0.2 -0.903 30.7 147.2-108.3 135.5 4.2 -44.9 1.8 51 54 A T E - N 0 101C 0 50,-2.8 50,-2.4 -2,-0.4 2,-0.3 -0.757 48.6 -64.3-146.7-169.1 3.4 -41.4 3.1 52 55 A A > - 0 0 0 -12,-0.4 3,-0.8 48,-0.3 5,-0.4 -0.648 30.9-136.3 -90.6 147.1 3.3 -39.4 6.3 53 56 A A G > S+ 0 0 2 -2,-0.3 3,-1.7 1,-0.2 -1,-0.1 0.862 102.6 61.8 -68.2 -35.9 0.8 -40.2 9.1 54 57 A H G 3 S+ 0 0 8 1,-0.3 -1,-0.2 42,-0.1 205,-0.1 0.639 84.4 78.6 -68.2 -10.8 -0.1 -36.6 9.6 55 58 A b G < S- 0 0 3 -3,-0.8 -1,-0.3 1,-0.1 -2,-0.2 0.735 89.8-147.2 -68.2 -20.1 -1.4 -36.4 6.0 56 59 A G < - 0 0 49 -3,-1.7 -2,-0.1 -4,-0.2 -3,-0.1 0.831 21.7-171.3 57.7 38.4 -4.5 -38.1 7.3 57 60 A V - 0 0 13 -5,-0.4 2,-0.3 -4,-0.1 -1,-0.2 -0.285 2.7-171.0 -61.7 143.2 -5.2 -40.0 4.1 58 61 A T > - 0 0 67 26,-0.0 3,-1.6 45,-0.0 24,-0.1 -0.809 41.2 -98.5-128.3 171.1 -8.5 -41.9 3.9 59 62 A T T 3 S+ 0 0 85 1,-0.3 23,-0.4 -2,-0.3 -2,-0.1 0.517 119.5 66.3 -70.0 -2.7 -10.0 -44.4 1.5 60 63 A S T 3 S+ 0 0 84 21,-0.1 -1,-0.3 2,-0.1 2,-0.1 0.630 89.5 80.4 -90.2 -16.7 -11.9 -41.5 -0.1 61 64 A D S < S- 0 0 20 -3,-1.6 21,-0.7 -29,-0.1 2,-0.3 -0.381 73.8-135.0 -84.7 167.9 -8.6 -39.9 -1.3 62 65 A V E -LO 31 81C 31 -31,-3.0 -31,-2.3 19,-0.1 2,-0.5 -0.922 5.4-130.7-129.6 153.0 -6.7 -41.0 -4.4 63 66 A V E -LO 30 80C 0 17,-3.1 17,-3.8 -2,-0.3 2,-0.6 -0.884 20.5-160.2-100.5 124.1 -3.2 -41.8 -5.4 64 67 A V E -LO 29 79C 0 -35,-2.7 -35,-2.2 -2,-0.5 3,-0.3 -0.922 14.0-175.0-109.8 112.8 -2.1 -40.1 -8.6 65 68 A A E +LO 28 78C 0 13,-2.5 13,-2.3 -2,-0.6 -37,-0.1 -0.722 58.0 27.5-107.4 157.0 1.0 -41.7 -10.2 66 69 A G S S+ 0 0 15 -39,-0.5 2,-0.2 48,-0.3 -1,-0.2 0.699 83.8 146.6 71.0 22.3 3.0 -40.7 -13.2 67 70 A E + 0 0 20 -40,-0.4 -1,-0.2 -3,-0.3 -45,-0.2 -0.618 18.3 152.3 -94.9 150.0 2.3 -37.0 -12.8 68 71 A F S S+ 0 0 18 -2,-0.2 83,-1.5 1,-0.2 2,-0.8 0.485 71.4 39.3-132.1 -62.4 4.5 -34.0 -13.6 69 72 A D B > -Q 150 0D 26 81,-0.2 3,-1.6 1,-0.1 81,-0.3 -0.853 58.1-172.1-101.2 102.9 2.4 -31.0 -14.5 70 73 A Q T 3 S+ 0 0 40 79,-3.3 -1,-0.1 -2,-0.8 80,-0.1 0.631 86.4 61.5 -69.9 -11.0 -0.6 -30.8 -12.2 71 74 A G T 3 S+ 0 0 27 78,-0.1 2,-0.7 -3,-0.0 -1,-0.3 0.517 84.9 91.1 -90.8 -6.4 -1.9 -27.9 -14.4 72 75 A S < - 0 0 37 -3,-1.6 -4,-0.1 77,-0.2 -3,-0.1 -0.815 49.7-176.9 -95.5 114.6 -2.0 -30.1 -17.5 73 76 A S S S+ 0 0 91 -2,-0.7 -1,-0.2 1,-0.2 -3,-0.0 0.765 85.7 52.3 -78.2 -25.5 -5.4 -31.8 -18.0 74 77 A S S S+ 0 0 101 2,-0.1 -1,-0.2 0, 0.0 3,-0.1 0.751 80.6 112.0 -82.0 -26.0 -4.1 -33.7 -21.1 75 78 A E S S- 0 0 45 -6,-0.2 2,-0.4 1,-0.1 -8,-0.0 -0.207 75.2-116.0 -50.6 133.6 -1.1 -35.2 -19.4 76 79 A K + 0 0 194 -10,-0.0 2,-0.3 2,-0.0 -1,-0.1 -0.620 50.0 152.1 -79.7 126.7 -1.4 -38.9 -19.0 77 80 A I - 0 0 58 -2,-0.4 2,-0.5 -10,-0.1 -11,-0.2 -0.850 42.9-113.2-143.0 176.5 -1.6 -40.1 -15.4 78 81 A Q E -O 65 0C 43 -13,-2.3 -13,-2.5 -2,-0.3 2,-0.9 -0.956 17.4-160.2-122.6 112.3 -3.0 -42.9 -13.2 79 82 A K E -O 64 0C 158 -2,-0.5 2,-0.5 -15,-0.2 -15,-0.2 -0.827 20.3-168.3 -91.4 108.9 -5.7 -42.1 -10.7 80 83 A L E -O 63 0C 12 -17,-3.8 -17,-3.1 -2,-0.9 2,-0.1 -0.867 14.2-134.7-107.1 130.0 -5.5 -45.0 -8.3 81 84 A K E -O 62 0C 153 -2,-0.5 25,-2.5 -19,-0.2 2,-0.5 -0.445 20.0-124.1 -77.7 152.1 -8.1 -45.7 -5.6 82 85 A I E -P 105 0C 6 -21,-0.7 23,-0.3 -23,-0.4 3,-0.1 -0.873 20.4-173.2-101.8 123.6 -7.1 -46.6 -2.0 83 86 A A E S- 0 0 51 21,-2.5 2,-0.3 -2,-0.5 22,-0.2 0.891 70.5 -4.4 -81.0 -43.5 -8.4 -49.9 -0.6 84 87 A K E -P 104 0C 113 20,-1.7 20,-2.8 -26,-0.1 2,-0.5 -0.995 59.2-138.1-154.2 148.3 -7.1 -49.5 2.9 85 88 A V E -P 103 0C 39 -2,-0.3 2,-0.7 18,-0.2 18,-0.2 -0.930 10.6-163.9-111.6 127.1 -5.0 -47.1 5.0 86 89 A F E -P 102 0C 26 16,-3.6 16,-2.8 -2,-0.5 2,-0.4 -0.814 8.6-173.3-113.5 91.4 -2.4 -48.4 7.5 87 90 A K E -P 101 0C 119 -2,-0.7 2,-0.2 14,-0.3 14,-0.2 -0.690 37.4-106.7 -83.2 130.9 -1.4 -45.6 9.9 88 91 A N > - 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