==== 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 SERINE PROTEASE/INHIBITOR COMPLEX 08-OCT-91 1CGJ . COMPND 2 MOLECULE: ALPHA-CHYMOTRYPSINOGEN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR H.J.HECHT,M.SZARDENINGS,J.COLLINS,D.SCHOMBURG . 301 2 8 8 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12742.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 185 61.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 82 27.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 26 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 21 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.7 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 1 0 0 0 0 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 . 1 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 . 2 6 2 3 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 1 0 0 0 1 0 0 1 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 E a 0 0 116 0, 0.0 120,-0.2 0, 0.0 207,-0.1 0.000 360.0 360.0 360.0 137.4 11.8 21.5 12.9 2 2 E G + 0 0 1 118,-1.6 205,-1.9 204,-0.1 119,-0.1 0.636 360.0 106.1 50.1 48.8 12.2 20.7 16.5 3 3 E V - 0 0 102 117,-0.4 2,-0.2 203,-0.2 117,-0.1 -0.765 57.7-145.0-148.4 93.5 11.5 17.1 16.7 4 4 E P - 0 0 10 0, 0.0 113,-0.1 0, 0.0 22,-0.1 -0.385 10.3-145.0 -63.8 130.3 14.3 14.6 17.2 5 5 E A S S+ 0 0 68 111,-0.4 2,-0.6 -2,-0.2 112,-0.1 0.915 99.8 57.7 -54.7 -43.4 13.7 11.3 15.3 6 6 E I S S- 0 0 49 110,-0.7 -1,-0.1 19,-0.5 17,-0.1 -0.770 96.6-131.2-101.0 117.9 15.5 10.1 18.4 7 7 E Q - 0 0 137 -2,-0.6 19,-0.1 -4,-0.1 20,-0.1 -0.658 10.7-123.7 -79.7 124.1 13.7 11.0 21.5 8 8 E P - 0 0 18 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 -0.264 12.7-152.3 -64.0 152.1 15.3 12.6 24.5 9 9 E V - 0 0 93 2,-0.0 2,-0.7 -2,-0.0 14,-0.1 -0.946 13.2-170.7-128.6 99.3 14.9 10.9 27.8 10 10 E L - 0 0 64 -2,-0.5 2,-0.2 12,-0.1 12,-0.0 -0.905 10.8-178.1 -98.1 107.1 15.1 13.6 30.5 11 11 E S > - 0 0 46 -2,-0.7 3,-2.8 1,-0.0 4,-0.2 -0.585 46.4 -92.4 -97.7 165.3 15.3 11.9 34.0 12 12 E G G > S+ 0 0 52 1,-0.3 3,-0.9 -2,-0.2 4,-0.2 0.635 122.0 69.5 -56.5 -13.1 15.5 13.6 37.5 13 13 E L G > S+ 0 0 108 1,-0.2 3,-0.5 2,-0.2 -1,-0.3 0.636 85.4 69.0 -81.8 -13.0 19.3 13.4 37.2 14 14 E S G < S+ 0 0 0 -3,-2.8 145,-3.4 1,-0.2 5,-0.3 0.477 97.8 52.6 -75.2 -12.9 19.0 16.1 34.5 15 15 E R G < S+ 0 0 131 -3,-0.9 2,-0.3 -4,-0.2 -1,-0.2 0.526 102.2 67.7-104.9 -5.0 17.9 18.5 37.3 16 16 E I S < S- 0 0 98 -3,-0.5 171,-0.1 -4,-0.2 172,-0.1 -0.836 101.4 -18.1-127.5 159.0 20.8 18.0 39.7 17 17 E V S S- 0 0 80 -2,-0.3 171,-0.2 1,-0.2 -1,-0.2 0.620 127.9 -28.9 -8.0 95.3 24.5 18.7 40.0 18 18 E N S S- 0 0 19 169,-0.9 -1,-0.2 -3,-0.1 170,-0.1 0.940 96.0-108.5 38.3 83.1 25.4 19.2 36.4 19 19 E G - 0 0 16 -5,-0.3 2,-0.3 140,-0.1 139,-0.3 0.678 39.3 -73.9 13.8-141.6 22.9 17.1 34.6 20 20 E E E -A 157 0A 30 137,-3.1 137,-3.0 -6,-0.2 2,-0.4 -0.821 40.5 -82.3-140.1 176.5 23.2 13.9 32.7 21 21 E E E -A 156 0A 81 -2,-0.3 135,-0.2 135,-0.3 134,-0.1 -0.678 48.4-122.3 -84.8 136.8 24.3 12.3 29.6 22 22 E A - 0 0 6 133,-2.2 -1,-0.1 -2,-0.4 -12,-0.1 -0.293 23.6-101.9 -76.3 152.6 22.1 12.4 26.6 23 23 E V > - 0 0 54 1,-0.1 3,-1.9 -14,-0.1 4,-0.1 -0.709 60.4 -98.8 -73.6 127.3 20.5 9.6 24.7 24 24 E P T 3 S+ 0 0 65 0, 0.0 47,-0.1 0, 0.0 -1,-0.1 -0.275 104.4 10.0 -47.3 134.4 22.9 9.7 21.6 25 25 E G T 3 S+ 0 0 20 45,-0.2 -19,-0.5 2,-0.1 -20,-0.2 0.394 90.4 119.3 78.4 -5.5 21.3 11.6 18.7 26 26 E S S < S+ 0 0 0 -3,-1.9 -1,-0.1 1,-0.3 91,-0.1 0.426 75.1 44.5 -73.1 -0.7 18.4 12.9 20.7 27 27 E W S > S+ 0 0 6 90,-0.2 3,-2.2 -4,-0.1 -1,-0.3 -0.559 70.9 173.7-142.5 70.2 19.4 16.7 20.1 28 28 E P T 3 S+ 0 0 3 0, 0.0 41,-0.3 0, 0.0 91,-0.2 0.531 73.3 61.3 -59.4 -23.4 20.1 16.7 16.4 29 29 E W T 3 S+ 0 0 0 89,-0.2 17,-2.3 91,-0.1 2,-0.5 0.499 81.2 110.1 -81.1 -11.9 20.6 20.4 16.1 30 30 E Q E < +J 45 0B 7 -3,-2.2 39,-0.4 15,-0.2 2,-0.4 -0.574 45.2 171.6 -73.9 118.6 23.5 20.2 18.6 31 31 E V E -J 44 0B 0 13,-3.2 13,-1.7 -2,-0.5 2,-0.4 -0.911 27.2-131.7-127.4 162.1 26.8 20.8 16.9 32 32 E S E -JK 43 67B 0 35,-1.3 35,-2.2 -2,-0.4 2,-0.4 -0.950 12.7-140.8-113.8 127.5 30.3 21.3 18.1 33 33 E L E +JK 42 66B 0 9,-2.5 8,-2.1 -2,-0.4 9,-1.1 -0.785 32.8 179.4 -92.6 126.9 32.6 24.1 17.0 34 34 E Q E -JK 40 65B 19 31,-2.5 31,-3.4 -2,-0.4 6,-0.2 -0.899 26.2-120.0-134.4 155.3 36.2 22.9 16.6 35 35 E D - 0 0 37 4,-1.1 30,-0.4 -2,-0.3 3,-0.3 0.132 44.8 -96.3 -69.7-169.4 39.6 24.1 15.6 36 36 E K S S+ 0 0 190 1,-0.2 28,-0.1 2,-0.1 -1,-0.0 0.829 128.3 62.3 -82.9 -35.1 41.6 22.7 12.7 37 37 E T S S- 0 0 105 1,-0.1 -1,-0.2 2,-0.1 3,-0.1 0.464 121.0-108.7 -66.2 -1.2 43.1 20.6 15.5 38 38 E G + 0 0 46 -3,-0.3 2,-0.6 1,-0.2 -1,-0.1 0.879 69.9 147.3 76.4 40.6 39.8 18.9 16.2 39 39 E F - 0 0 68 2,-0.0 -4,-1.1 0, 0.0 2,-0.3 -0.951 44.9-134.4-121.9 120.8 39.5 20.8 19.5 40 40 E H E +J 34 0B 9 -2,-0.6 -6,-0.2 -6,-0.2 3,-0.1 -0.531 36.2 156.4 -65.2 121.8 36.0 21.7 20.8 41 41 E F E + 0 0 1 -8,-2.1 225,-1.3 1,-0.3 2,-0.3 0.297 65.5 2.6-128.3 -5.7 35.7 25.3 22.1 42 42 E b E -J 33 0B 0 -9,-1.1 -9,-2.5 223,-0.2 -1,-0.3 -0.986 64.1-128.3-169.2 170.4 32.0 26.1 21.7 43 43 E G E -J 32 0B 2 152,-2.9 12,-0.3 -2,-0.3 2,-0.3 -0.546 20.9-174.8-118.1-174.6 28.7 24.5 20.7 44 44 E G E -J 31 0B 0 -13,-1.7 -13,-3.2 -2,-0.2 2,-0.3 -0.932 19.8-124.0-174.7 167.2 26.1 25.7 18.2 45 45 E S E -JL 30 53B 0 8,-1.7 8,-2.5 -2,-0.3 2,-0.5 -0.955 21.7-124.5-126.9 138.8 22.7 24.6 17.0 46 46 E L E + L 0 52B 0 -17,-2.3 75,-2.3 -2,-0.3 6,-0.2 -0.809 28.6 171.3 -87.4 124.3 21.6 24.0 13.4 47 47 E I S S+ 0 0 17 4,-1.5 2,-0.2 -2,-0.5 5,-0.2 0.579 73.3 12.5-100.8 -22.9 18.6 26.1 12.3 48 48 E N S S- 0 0 38 3,-1.3 73,-0.1 71,-0.1 71,-0.0 -0.724 82.5-102.0-136.1-174.9 19.0 25.0 8.7 49 49 E E S S+ 0 0 85 -2,-0.2 63,-3.6 1,-0.1 3,-0.0 0.479 127.9 35.8 -93.3 -8.2 20.8 22.5 6.5 50 50 E N S S+ 0 0 62 61,-0.2 58,-3.3 1,-0.1 2,-0.3 0.630 110.7 56.8-115.5 -24.5 22.9 25.5 5.8 51 51 E W E - M 0 107B 9 56,-0.2 -4,-1.5 61,-0.0 -3,-1.3 -0.886 48.5-164.9-126.3 152.1 23.3 27.7 9.0 52 52 E V E -LM 46 106B 0 54,-2.1 54,-3.3 -2,-0.3 2,-0.4 -0.966 14.4-146.2-128.4 142.9 24.4 27.4 12.5 53 53 E V E +LM 45 105B 0 -8,-2.5 -8,-1.7 -2,-0.4 2,-0.2 -0.938 29.6 154.1-117.4 137.0 23.6 29.9 15.2 54 54 E T E - M 0 104B 0 50,-3.0 50,-1.9 -2,-0.4 2,-0.3 -0.828 46.2 -76.5-148.6-178.7 26.1 30.6 18.0 55 55 E A - 0 0 1 -12,-0.3 3,-0.4 -2,-0.2 48,-0.3 -0.744 35.0-137.7 -85.7 146.9 27.3 33.0 20.6 56 56 E A S > S+ 0 0 5 -2,-0.3 3,-0.7 1,-0.2 47,-0.1 0.431 96.5 68.6 -78.6 -15.6 29.6 35.9 19.2 57 57 E H T 3 S+ 0 0 20 1,-0.2 -1,-0.2 45,-0.1 208,-0.1 0.615 80.4 82.3 -78.5 -13.8 32.2 35.7 22.0 58 58 E b T 3 S- 0 0 0 -3,-0.4 -1,-0.2 1,-0.1 -2,-0.1 0.715 90.2-140.8 -61.9 -24.4 33.2 32.4 20.7 59 59 E G < - 0 0 46 -3,-0.7 2,-0.1 1,-0.2 -2,-0.1 0.848 24.4-168.3 64.5 40.2 35.4 34.0 18.0 60 60 E V - 0 0 17 1,-0.1 2,-0.2 2,-0.0 -1,-0.2 -0.499 2.1-162.2 -67.1 133.3 34.5 31.4 15.2 61 61 E T > - 0 0 71 -2,-0.1 3,-1.3 26,-0.0 24,-0.1 -0.558 34.3-114.1-107.8 169.1 36.7 31.7 12.2 62 62 E T T 3 S+ 0 0 81 1,-0.3 23,-0.7 -2,-0.2 -2,-0.0 0.821 119.2 63.5 -74.2 -21.7 36.3 30.4 8.7 63 63 E S T 3 S+ 0 0 97 21,-0.1 -1,-0.3 2,-0.1 2,-0.2 0.413 90.5 92.4 -70.1 -14.2 39.3 28.2 9.6 64 64 E D S < S- 0 0 13 -3,-1.3 21,-0.6 -28,-0.1 2,-0.4 -0.550 71.0-129.1 -90.8 158.2 37.1 26.5 12.2 65 65 E V E -KN 34 84B 23 -31,-3.4 -31,-2.5 -30,-0.4 2,-0.5 -0.822 3.8-148.7-113.5 142.3 34.9 23.4 11.8 66 66 E V E -KN 33 83B 0 17,-2.1 17,-2.8 -2,-0.4 2,-0.7 -0.941 18.3-157.9-103.7 123.7 31.3 22.6 12.5 67 67 E V E > -KN 32 82B 1 -35,-2.2 -35,-1.3 -2,-0.5 3,-0.5 -0.922 8.1-164.1-111.1 106.2 30.9 18.9 13.4 68 68 E A E 3 + N 0 81B 0 13,-3.8 13,-3.5 -2,-0.7 -37,-0.1 -0.541 62.9 22.7 -90.8 154.7 27.4 17.5 13.0 69 69 E G T 3 S+ 0 0 17 -39,-0.4 2,-0.2 -41,-0.3 -1,-0.2 0.444 78.4 148.9 73.3 19.1 26.1 14.3 14.4 70 70 E E < + 0 0 31 -3,-0.5 -1,-0.2 -40,-0.3 -45,-0.2 -0.469 17.1 155.3 -84.0 144.3 28.4 13.7 17.4 71 71 E F S S+ 0 0 24 1,-0.4 84,-0.8 -2,-0.2 2,-0.7 0.572 76.9 32.5-111.8 -77.7 27.7 12.0 20.7 72 72 E D B > -P 154 0C 34 82,-0.2 3,-0.8 1,-0.2 -1,-0.4 -0.838 60.5-167.9 -91.8 110.9 30.9 10.8 22.1 73 73 E Q T 3 S+ 0 0 40 80,-2.9 -1,-0.2 -2,-0.7 81,-0.1 0.652 86.5 64.9 -75.1 -19.2 33.8 13.0 21.1 74 74 E G T 3 S+ 0 0 45 -3,-0.0 2,-0.5 3,-0.0 -1,-0.2 0.202 74.9 132.5 -88.9 16.0 36.3 10.3 22.3 75 75 E S < - 0 0 52 -3,-0.8 3,-0.3 1,-0.2 0, 0.0 -0.572 59.3-148.8 -79.6 123.6 35.1 8.0 19.5 76 76 E S S S- 0 0 130 -2,-0.5 -1,-0.2 1,-0.3 2,-0.1 0.726 91.3 -22.2 -58.0 -22.4 37.8 6.4 17.6 77 77 E S + 0 0 102 -5,-0.1 -1,-0.3 2,-0.0 2,-0.2 -0.441 63.6 159.3 151.2 134.2 34.9 6.8 15.2 78 78 E E - 0 0 62 -3,-0.3 2,-1.2 -2,-0.1 -8,-0.1 -0.622 59.2 -75.8-127.2 170.2 31.2 7.3 14.8 79 79 E K + 0 0 185 -2,-0.2 2,-0.2 -10,-0.2 -2,-0.0 -0.585 69.2 152.6 -93.3 73.9 29.2 8.8 11.8 80 80 E I - 0 0 55 -2,-1.2 2,-0.5 2,-0.0 -11,-0.3 -0.595 40.7-128.2-108.9 172.2 29.7 12.5 11.9 81 81 E Q E -N 68 0B 39 -13,-3.5 -13,-3.8 -2,-0.2 2,-0.9 -0.981 8.4-162.5-124.9 118.2 29.8 15.5 9.5 82 82 E K E -N 67 0B 147 -2,-0.5 2,-0.3 -15,-0.3 -15,-0.2 -0.910 22.3-172.4-103.8 94.9 32.7 17.9 9.5 83 83 E L E -N 66 0B 5 -17,-2.8 -17,-2.1 -2,-0.9 2,-0.2 -0.656 15.0-132.2 -90.1 143.9 31.1 20.8 7.7 84 84 E K E -N 65 0B 122 -2,-0.3 25,-2.4 -19,-0.2 26,-0.8 -0.666 14.8-126.1 -98.4 163.0 33.2 23.8 6.6 85 85 E I E +O 108 0B 11 -23,-0.7 23,-0.3 -21,-0.6 3,-0.1 -0.887 26.1 173.0-106.1 136.3 32.3 27.4 7.2 86 86 E A E + 0 0 59 21,-3.4 2,-0.3 1,-0.4 22,-0.2 0.675 68.0 19.1-115.2 -26.5 32.1 30.0 4.4 87 87 E K E -O 107 0B 104 20,-1.5 20,-4.1 -26,-0.1 2,-0.5 -0.980 60.2-153.0-151.1 133.2 30.8 33.1 5.9 88 88 E V E -O 106 0B 26 -2,-0.3 2,-0.7 18,-0.2 18,-0.2 -0.943 6.1-161.4-105.9 119.7 30.5 34.3 9.6 89 89 E F E -O 105 0B 33 16,-4.6 16,-1.7 -2,-0.5 2,-0.5 -0.724 11.0-175.2-112.6 84.7 27.7 36.8 10.5 90 90 E K E -O 104 0B 121 -2,-0.7 14,-0.2 14,-0.2 12,-0.1 -0.670 35.0-107.2 -83.4 122.0 28.5 38.5 13.8 91 91 E N > - 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