==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER COMPLEX (SERINE PROTEASE/INHIBITOR) 23-JAN-97 1CA0 . COMPND 2 MOLECULE: BOVINE CHYMOTRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR A.J.SCHEIDIG,A.A.KOSSIAKOFF . 586 8 16 12 4 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24877.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 384 65.5 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 . 172 29.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 63 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 53 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 45 7.7 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 1 3 0 1 0 1 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 8 2 6 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 0.000 360.0 360.0 360.0 160.2 17.1 41.1 20.3 2 2 A G + 0 0 1 115,-2.6 201,-2.8 200,-0.2 116,-0.1 0.572 360.0 103.6 60.4 14.7 18.0 44.5 21.7 3 3 A V - 0 0 103 114,-0.3 -1,-0.1 199,-0.2 114,-0.1 -0.792 63.1-148.6-128.1 87.0 21.1 43.5 23.5 4 4 A P - 0 0 15 0, 0.0 110,-0.1 0, 0.0 19,-0.1 -0.229 11.2-143.1 -54.8 138.0 24.2 44.7 21.5 5 5 A A S S+ 0 0 66 108,-0.7 2,-1.0 1,-0.2 109,-0.1 0.974 101.9 52.9 -64.0 -51.6 27.3 42.5 21.8 6 6 A I S S- 0 0 46 107,-0.7 -1,-0.2 16,-0.5 14,-0.1 -0.745 102.2-130.8 -86.6 103.4 29.3 45.7 21.6 7 7 A Q - 0 0 136 -2,-1.0 2,-0.2 -3,-0.1 16,-0.1 -0.344 15.3-127.5 -60.6 129.7 27.6 47.8 24.4 8 8 A P - 0 0 21 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 -0.579 18.2-150.9 -77.8 140.3 26.6 51.3 23.4 9 9 A V - 0 0 64 -2,-0.2 2,-0.8 0, 0.0 11,-0.1 -0.960 0.4-153.9-119.6 116.9 27.9 54.1 25.6 10 10 A L 0 0 57 -2,-0.5 9,-0.1 1,-0.2 144,-0.0 -0.832 360.0 360.0 -91.5 111.6 25.9 57.3 25.9 11 11 A S 0 0 116 -2,-0.8 -1,-0.2 144,-0.0 289,-0.0 0.952 360.0 360.0 79.0 360.0 28.2 60.2 26.8 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 B I > 0 0 1 0, 0.0 3,-0.7 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 118.0 21.5 64.1 14.2 14 17 B V B 3 +A 185 0A 21 171,-3.2 171,-1.8 1,-0.2 128,-0.1 -0.804 360.0 5.4 -89.5 121.8 22.1 67.7 15.3 15 18 B N T 3 S+ 0 0 112 126,-0.6 -1,-0.2 -2,-0.6 2,-0.2 0.806 101.1 121.3 74.7 33.9 23.9 67.8 18.7 16 19 B G < - 0 0 29 -3,-0.7 2,-0.3 138,-0.1 138,-0.2 -0.387 55.3-120.4-107.8-168.0 24.4 64.1 19.1 17 20 B E E -B 153 0B 66 136,-2.5 136,-2.8 -2,-0.2 2,-0.1 -0.883 31.7 -85.2-134.1 164.5 27.7 62.2 19.5 18 21 B E E -B 152 0B 63 -2,-0.3 134,-0.3 134,-0.2 2,-0.1 -0.458 48.5-128.1 -69.7 139.8 29.6 59.5 17.6 19 22 B A - 0 0 2 132,-2.9 -1,-0.1 -2,-0.1 -9,-0.1 -0.471 27.1 -94.6 -86.7 160.9 28.5 56.0 18.5 20 23 B V > - 0 0 46 -2,-0.1 3,-2.6 -11,-0.1 4,-0.3 -0.620 57.8 -95.1 -72.3 129.9 30.8 53.2 19.6 21 24 B P T 3 S+ 0 0 69 0, 0.0 -1,-0.1 0, 0.0 47,-0.1 -0.250 107.8 4.7 -51.2 126.2 31.5 51.2 16.5 22 25 B G T 3 S+ 0 0 17 45,-0.2 -16,-0.5 92,-0.1 -17,-0.2 0.470 93.1 121.3 77.3 7.1 29.1 48.3 16.3 23 26 B S S < S+ 0 0 1 -3,-2.6 -1,-0.1 1,-0.3 3,-0.1 0.558 75.1 43.8 -78.3 -14.1 27.1 49.4 19.3 24 27 B W S > S+ 0 0 6 -4,-0.3 3,-2.5 90,-0.1 -1,-0.3 -0.540 71.8 173.9-128.7 66.5 23.7 49.7 17.5 25 28 B P T 3 S+ 0 0 3 0, 0.0 91,-0.8 0, 0.0 41,-0.3 0.566 72.5 59.6 -49.7 -20.3 23.9 46.4 15.4 26 29 B W T 3 S+ 0 0 0 89,-0.2 17,-1.8 91,-0.1 2,-0.3 0.648 78.9 107.8 -86.3 -16.8 20.3 46.8 14.0 27 30 B Q E < -K 42 0C 5 -3,-2.5 40,-0.5 15,-0.2 39,-0.5 -0.479 49.5-177.9 -66.3 120.6 21.1 50.1 12.4 28 31 B V E -K 41 0C 0 13,-2.7 13,-1.4 -2,-0.3 2,-0.5 -0.847 23.4-131.6-120.5 157.3 21.2 49.8 8.7 29 32 B S E -KL 40 64C 0 35,-2.3 35,-2.3 -2,-0.3 2,-0.6 -0.945 15.9-146.1-110.0 120.6 22.0 52.4 5.9 30 33 B L E +KL 39 63C 0 9,-2.5 8,-2.4 -2,-0.5 9,-1.3 -0.807 26.1 176.9 -90.7 120.0 19.6 52.5 3.0 31 34 B Q E -KL 37 62C 18 31,-2.8 31,-2.7 -2,-0.6 6,-0.2 -0.798 18.9-137.6-119.1 161.8 21.4 53.3 -0.2 32 35 B D > - 0 0 33 4,-0.7 3,-2.4 -2,-0.3 29,-0.1 -0.347 50.2 -68.5-103.4-167.1 20.4 53.6 -3.9 33 36 B K T 3 S+ 0 0 174 1,-0.3 28,-0.0 2,-0.2 -2,-0.0 0.894 135.9 49.4 -49.3 -48.8 22.0 52.4 -7.1 34 37 B T T 3 S- 0 0 95 1,-0.1 -1,-0.3 2,-0.1 3,-0.1 0.477 120.9-109.5 -73.9 -1.3 24.8 55.0 -6.7 35 38 B G < + 0 0 35 -3,-2.4 2,-0.7 1,-0.2 -2,-0.2 0.795 64.8 158.8 75.8 28.8 25.3 53.8 -3.1 36 39 B F - 0 0 59 1,-0.0 -4,-0.7 2,-0.0 2,-0.3 -0.799 41.2-131.7 -92.9 115.2 23.9 57.1 -1.8 37 40 B H E +K 31 0C 16 -2,-0.7 -6,-0.2 -6,-0.2 3,-0.1 -0.493 40.0 157.4 -63.9 119.9 22.6 56.9 1.8 38 41 B F E + 0 0 13 -8,-2.4 219,-2.0 1,-0.3 151,-0.3 0.547 63.6 0.0-119.8 -17.3 19.1 58.5 1.7 39 42 B b E -K 30 0C 0 -9,-1.3 -9,-2.5 217,-0.2 -1,-0.3 -0.931 62.2-125.4-158.7 176.2 17.6 56.9 4.8 40 43 B G E -K 29 0C 1 151,-3.6 12,-0.4 -2,-0.3 2,-0.3 -0.623 23.0-177.8-120.8-179.3 18.3 54.5 7.7 41 44 B G E -K 28 0C 0 -13,-1.4 -13,-2.7 -2,-0.2 2,-0.4 -0.972 21.1-115.9-168.9 172.7 16.4 51.4 9.0 42 45 B S E -KM 27 50C 1 8,-2.3 8,-2.7 -2,-0.3 2,-0.4 -0.982 17.8-131.2-129.7 135.0 16.4 48.8 11.6 43 46 B L E + M 0 49C 0 -17,-1.8 75,-2.5 -2,-0.4 6,-0.2 -0.691 22.5 176.7 -79.3 129.0 16.9 45.0 11.4 44 47 B I S S- 0 0 18 4,-2.5 2,-0.3 -2,-0.4 73,-0.1 0.515 73.8 -15.5-106.8 -12.7 14.1 43.2 13.3 45 48 B N S S- 0 0 41 3,-1.0 -1,-0.3 71,-0.1 3,-0.3 -0.890 93.0 -71.3-168.9-175.7 15.3 39.7 12.3 46 49 B E S S+ 0 0 82 -2,-0.3 63,-3.1 1,-0.2 3,-0.0 0.723 127.7 29.4 -66.8 -22.7 17.7 38.4 9.7 47 50 B N S S+ 0 0 66 61,-0.2 58,-2.3 1,-0.1 2,-0.4 0.446 107.3 71.5-119.6 2.2 15.4 39.1 6.7 48 51 B W E - N 0 104C 9 -3,-0.3 -4,-2.5 56,-0.2 -3,-1.0 -0.972 48.2-174.5-128.8 133.8 13.3 42.1 7.6 49 52 B V E -MN 43 103C 0 54,-2.1 54,-3.0 -2,-0.4 2,-0.5 -0.976 15.1-147.9-120.8 132.7 14.2 45.8 8.0 50 53 B V E +MN 42 102C 2 -8,-2.7 -8,-2.3 -2,-0.4 2,-0.2 -0.887 31.5 153.5-103.3 128.6 11.7 48.3 9.2 51 54 B T E - N 0 101C 0 50,-2.8 50,-2.0 -2,-0.5 2,-0.3 -0.664 46.4 -70.2-135.6-167.9 12.0 51.8 7.8 52 55 B A > - 0 0 0 -12,-0.4 3,-1.0 48,-0.3 5,-0.3 -0.739 29.9-135.5 -95.0 143.0 9.9 54.9 7.1 53 56 B A G > S+ 0 0 4 -2,-0.3 3,-1.2 1,-0.2 4,-0.1 0.843 102.9 59.4 -65.0 -32.9 7.2 54.9 4.4 54 57 B H G 3 S+ 0 0 10 1,-0.2 -1,-0.2 2,-0.1 202,-0.1 0.660 84.3 80.2 -72.3 -16.1 8.2 58.3 3.1 55 58 B b G < S- 0 0 3 -3,-1.0 -1,-0.2 1,-0.1 -2,-0.2 0.778 91.1-141.6 -60.8 -26.0 11.8 57.1 2.3 56 59 B G < - 0 0 50 -3,-1.2 2,-0.1 -4,-0.3 -2,-0.1 0.910 25.5-171.4 65.2 46.6 10.4 55.6 -0.9 57 60 B V - 0 0 12 -5,-0.3 2,-0.3 -4,-0.1 -1,-0.2 -0.412 4.3-176.1 -72.4 142.8 12.5 52.4 -0.8 58 61 B T > - 0 0 66 -2,-0.1 3,-1.4 26,-0.0 24,-0.1 -0.803 44.0 -98.7-130.7 173.9 12.5 50.2 -3.9 59 62 B T T 3 S+ 0 0 84 1,-0.3 23,-0.6 -2,-0.3 -2,-0.0 0.728 121.7 63.7 -66.2 -22.9 13.9 46.8 -4.9 60 63 B S T 3 S+ 0 0 84 21,-0.1 -1,-0.3 2,-0.1 2,-0.1 0.670 89.3 86.0 -74.7 -19.4 16.6 48.8 -6.7 61 64 B D S < S- 0 0 15 -3,-1.4 21,-0.8 -29,-0.1 2,-0.4 -0.469 73.4-136.6 -81.1 157.5 17.8 50.2 -3.3 62 65 B V E -LO 31 81C 34 -31,-2.7 -31,-2.8 19,-0.2 2,-0.5 -0.949 1.5-140.1-122.4 135.6 20.3 48.3 -1.2 63 66 B V E -LO 30 80C 0 17,-2.6 17,-2.9 -2,-0.4 2,-0.5 -0.820 19.1-158.7 -91.9 125.5 20.3 47.7 2.6 64 67 B V E -LO 29 79C 0 -35,-2.3 -35,-2.3 -2,-0.5 2,-0.3 -0.935 12.0-173.7-112.0 121.6 23.8 48.0 4.2 65 68 B A E + O 0 78C 1 13,-3.1 13,-2.6 -2,-0.5 -37,-0.1 -0.782 56.3 32.9-114.8 158.8 24.4 46.3 7.5 66 69 B G S S+ 0 0 11 -39,-0.5 2,-0.3 -41,-0.3 -1,-0.2 0.882 85.5 143.8 68.5 43.0 27.3 46.2 10.0 67 70 B E + 0 0 22 -40,-0.5 -1,-0.2 -3,-0.3 -45,-0.2 -0.844 25.0 149.5-120.9 150.3 28.4 49.7 9.3 68 71 B F S S+ 0 0 13 1,-0.3 83,-1.6 -2,-0.3 2,-0.6 0.496 71.8 44.5-134.7 -55.5 29.8 52.7 11.2 69 72 B D B > -Q 150 0D 33 81,-0.2 3,-0.7 1,-0.1 -1,-0.3 -0.899 56.4-168.0-104.6 123.3 32.1 54.8 8.9 70 73 B Q T 3 S+ 0 0 54 79,-2.6 -1,-0.1 -2,-0.6 80,-0.1 0.555 89.2 54.4 -85.5 -12.1 30.8 55.5 5.4 71 74 B G T 3 S+ 0 0 54 78,-0.0 -1,-0.2 2,-0.0 2,-0.1 0.242 93.3 107.1-101.0 10.0 34.1 56.9 4.1 72 75 B S < - 0 0 45 -3,-0.7 0, 0.0 77,-0.2 0, 0.0 -0.408 47.0-174.8 -85.8 164.8 35.7 53.6 5.2 73 76 B S S S+ 0 0 127 -2,-0.1 -1,-0.1 3,-0.0 -3,-0.0 0.446 76.4 59.7-134.0 -13.8 36.9 50.7 3.1 74 77 B S S S+ 0 0 91 2,-0.1 -2,-0.0 0, 0.0 3,-0.0 0.782 70.4 108.4 -92.1 -32.9 37.9 48.1 5.7 75 78 B E S S- 0 0 56 -6,-0.2 2,-1.3 1,-0.1 -8,-0.0 -0.158 72.6-122.7 -50.5 137.5 34.7 47.4 7.7 76 79 B K + 0 0 174 2,-0.0 2,-0.2 -10,-0.0 -1,-0.1 -0.721 49.8 166.2 -86.7 94.8 33.2 44.0 7.1 77 80 B I - 0 0 52 -2,-1.3 2,-0.5 2,-0.0 -11,-0.2 -0.631 33.7-130.2-105.8 167.7 29.7 45.2 6.0 78 81 B Q E -O 65 0C 43 -13,-2.6 -13,-3.1 -2,-0.2 2,-0.8 -0.990 10.1-161.6-124.0 123.1 26.9 43.3 4.3 79 82 B K E -O 64 0C 132 -2,-0.5 2,-0.4 -15,-0.2 -15,-0.2 -0.922 20.1-173.6-106.5 98.9 25.2 44.9 1.3 80 83 B L E -O 63 0C 10 -17,-2.9 -17,-2.6 -2,-0.8 2,-0.1 -0.836 17.7-131.2-100.0 134.3 22.0 43.0 1.1 81 84 B K E -O 62 0C 140 -2,-0.4 25,-2.2 -19,-0.2 26,-0.5 -0.435 20.8-119.8 -81.1 156.0 19.6 43.4 -1.8 82 85 B I E +P 105 0C 7 -21,-0.8 23,-0.2 -23,-0.6 3,-0.1 -0.848 28.4 176.1 -99.9 132.3 15.9 44.1 -1.3 83 86 B A E + 0 0 50 21,-2.8 2,-0.4 -2,-0.4 22,-0.2 0.710 69.0 20.7-103.6 -32.1 13.4 41.6 -2.7 84 87 B K E -P 104 0C 90 20,-1.9 20,-2.7 -26,-0.1 2,-0.4 -1.000 58.1-161.5-144.3 140.4 10.2 43.0 -1.4 85 88 B V E -P 103 0C 49 -2,-0.4 2,-0.4 18,-0.2 18,-0.2 -0.971 6.8-173.9-120.8 133.0 9.0 46.3 -0.2 86 89 B F E -P 102 0C 39 16,-2.6 16,-2.5 -2,-0.4 2,-0.3 -0.789 3.4-170.6-131.9 91.3 5.8 46.7 1.9 87 90 B K E -P 101 0C 115 -2,-0.4 14,-0.3 14,-0.3 2,-0.1 -0.640 42.4 -95.6 -79.9 133.7 4.7 50.3 2.7 88 91 B N > - 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