==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER COMPLEX (PROTEINASE/INHIBITOR) 27-SEP-82 2PTC . COMPND 2 MOLECULE: BETA-TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR R.HUBER,J.DEISENHOFER . 281 2 9 9 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11827.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 171 60.9 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 . 79 28.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 25 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 20 7.1 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 0 0 0 1 1 1 0 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 . 4 2 2 5 2 1 1 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 16 E I 0 0 1 0, 0.0 3,-0.5 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 119.5 19.8 65.0 13.6 2 17 E V B +A 171 0A 7 169,-2.9 169,-2.0 1,-0.2 123,-0.1 -0.714 360.0 11.2 -91.0 127.7 23.6 65.5 13.2 3 18 E G S S+ 0 0 39 121,-0.6 -1,-0.2 -2,-0.4 167,-0.1 0.598 100.5 120.6 87.1 9.6 25.7 62.5 13.5 4 19 E G - 0 0 30 -3,-0.5 2,-0.3 167,-0.2 134,-0.2 0.061 54.1-120.8 -91.0-157.3 23.0 60.0 13.3 5 20 E Y E -B 137 0B 103 132,-2.1 132,-2.6 -3,-0.1 2,-0.5 -0.888 36.5 -84.9-138.3 166.9 22.1 57.1 11.0 6 21 E T E -B 136 0B 75 -2,-0.3 130,-0.2 130,-0.2 3,-0.1 -0.686 35.0-149.7 -78.7 119.3 19.1 56.2 8.8 7 22 E a - 0 0 17 128,-2.3 -1,-0.2 -2,-0.5 2,-0.1 0.813 37.4-116.3 -58.6 -38.4 16.6 54.5 11.0 8 23 E G > - 0 0 27 127,-0.5 3,-1.3 -3,-0.1 4,-0.3 -0.261 49.6 -47.6 102.5 145.9 15.2 52.3 8.3 9 24 E A T 3 S- 0 0 47 1,-0.2 44,-0.1 -2,-0.1 43,-0.0 -0.466 116.1 -14.5 -64.7 134.7 11.7 52.5 7.0 10 25 E N T 3 S+ 0 0 22 -2,-0.2 -1,-0.2 42,-0.2 43,-0.1 0.696 93.2 125.0 56.3 19.2 8.8 52.6 9.5 11 26 E T S < S+ 0 0 82 -3,-1.3 -2,-0.1 1,-0.2 3,-0.1 0.690 70.3 52.4 -86.8 -7.8 11.1 51.4 12.3 12 27 E V S > S+ 0 0 9 -4,-0.3 3,-1.5 1,-0.1 -1,-0.2 -0.812 73.2 173.6-116.6 72.5 10.1 54.4 14.5 13 28 E P T 3 S+ 0 0 31 0, 0.0 88,-1.5 0, 0.0 38,-0.3 0.634 71.0 55.5 -63.5 -13.5 6.4 53.8 14.2 14 29 E Y T 3 S+ 0 0 22 86,-0.2 15,-2.2 88,-0.1 2,-0.3 0.456 81.8 108.8-103.3 3.9 5.4 56.5 16.8 15 30 E Q E < -K 28 0C 5 -3,-1.5 36,-0.4 13,-0.2 37,-0.4 -0.578 48.8-171.6 -79.0 128.9 7.3 59.3 15.0 16 31 E V E -K 27 0C 1 11,-2.8 11,-1.0 -2,-0.3 2,-0.5 -0.906 18.6-135.9-120.0 153.7 5.1 61.9 13.3 17 32 E S E -KL 26 49C 1 32,-2.4 32,-3.1 -2,-0.3 2,-0.5 -0.956 13.6-144.6-101.7 136.2 5.8 64.8 10.9 18 33 E L E -KL 25 48C 0 7,-3.3 6,-2.3 -2,-0.5 7,-1.2 -0.782 24.4-166.5 -99.1 118.6 4.0 68.1 11.5 19 34 E N E +KL 23 47C 16 28,-2.8 28,-3.1 -2,-0.5 4,-0.2 -0.957 32.8 161.8-117.8 134.2 3.2 69.7 8.2 20 37 E S S S- 0 0 37 2,-2.5 3,-0.1 -2,-0.4 26,-0.1 -0.206 98.1 -47.0-136.1 36.0 2.1 73.2 7.3 21 38 E G S S+ 0 0 70 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.013 138.8 24.1 108.1 -18.5 3.0 73.0 3.6 22 39 E Y S S- 0 0 56 -4,-0.0 -2,-2.5 0, 0.0 2,-0.2 -0.944 103.4 -75.3-165.4 161.9 6.3 71.6 4.6 23 40 E H E +K 19 0C 8 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.466 53.7 155.5 -68.3 113.2 7.8 69.6 7.5 24 41 E F E + 0 0 0 -6,-2.3 217,-2.9 1,-0.4 151,-0.3 0.519 59.8 4.3-114.0 -21.7 8.4 72.1 10.3 25 42 E b E -K 18 0C 0 -7,-1.2 -7,-3.3 215,-0.2 -1,-0.4 -0.986 60.0-122.0-157.1 164.6 8.4 69.8 13.4 26 43 E G E +K 17 0C 0 151,-3.4 12,-0.4 -2,-0.3 2,-0.3 -0.394 24.9 177.9-102.8 178.1 8.3 66.4 14.9 27 44 E G E -K 16 0C 0 -11,-1.0 -11,-2.8 -2,-0.1 2,-0.4 -0.940 24.3-118.0-172.0 166.7 5.9 64.7 17.3 28 45 E S E -KM 15 36C 0 8,-2.2 8,-3.0 -2,-0.3 2,-0.7 -0.976 23.2-127.1-122.5 133.7 5.1 61.4 19.1 29 46 E L E + M 0 35C 0 -15,-2.2 74,-2.1 -2,-0.4 6,-0.2 -0.778 29.2 173.9 -81.7 114.8 1.9 59.4 18.7 30 47 E I E - 0 0 20 4,-2.2 2,-0.2 -2,-0.7 5,-0.2 0.839 67.6 -18.6 -97.1 -28.3 0.6 58.7 22.3 31 48 E N E > S- M 0 34C 56 3,-1.3 3,-0.9 71,-0.1 -1,-0.3 -0.784 90.4 -69.6-153.2-167.0 -2.7 57.1 21.3 32 49 E S T 3 S+ 0 0 41 1,-0.3 62,-3.1 -2,-0.2 60,-0.1 0.719 130.3 22.3 -66.0 -18.2 -4.9 56.9 18.2 33 50 E Q T 3 S+ 0 0 67 60,-0.2 57,-2.4 56,-0.1 2,-0.4 0.299 110.2 80.7-122.2 -0.4 -6.0 60.5 18.3 34 51 E W E < -MN 31 89C 7 -3,-0.9 -4,-2.2 55,-0.2 -3,-1.3 -0.978 45.2-180.0-125.3 131.3 -3.3 62.2 20.3 35 52 E V E -MN 29 88C 0 53,-2.2 53,-3.0 -2,-0.4 2,-0.4 -0.982 15.2-149.6-118.7 137.1 0.1 63.5 19.4 36 53 E V E +MN 28 87C 0 -8,-3.0 -8,-2.2 -2,-0.4 2,-0.2 -0.859 31.3 144.7-106.9 142.5 2.5 65.2 21.9 37 54 E S E - N 0 86C 0 49,-3.0 49,-2.3 -2,-0.4 2,-0.3 -0.781 48.7 -58.6-150.1-162.7 5.0 67.8 20.6 38 55 E A > - 0 0 0 -12,-0.4 3,-1.0 47,-0.3 47,-0.2 -0.731 33.7-132.1 -94.6 146.6 6.8 71.0 21.6 39 56 E A G > S+ 0 0 4 -2,-0.3 3,-1.4 1,-0.2 -1,-0.1 0.740 107.4 60.6 -62.8 -32.1 4.9 74.2 22.5 40 57 E H G 3 S+ 0 0 11 1,-0.3 -1,-0.2 41,-0.1 200,-0.0 0.707 93.3 66.3 -78.2 -8.7 7.2 76.2 20.2 41 58 E b G < S+ 0 0 0 -3,-1.0 2,-0.4 -15,-0.1 -1,-0.3 0.294 72.4 134.5 -84.3 2.0 5.9 74.1 17.3 42 59 E Y < + 0 0 127 -3,-1.4 2,-0.3 219,-0.1 -3,-0.1 -0.415 24.1 150.3 -59.1 119.0 2.4 75.6 17.8 43 60 E K - 0 0 47 -2,-0.4 3,-0.4 0, 0.0 2,-0.1 -0.991 43.8-115.8-130.9 164.7 0.9 76.6 14.4 44 61 E S S S+ 0 0 97 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.440 95.9 33.7 -87.6 169.4 -2.6 76.9 12.9 45 62 E G S S+ 0 0 70 1,-0.2 2,-0.5 22,-0.1 -1,-0.2 0.869 80.4 174.0 50.8 46.6 -3.4 74.7 10.0 46 63 E I - 0 0 8 -3,-0.4 21,-1.8 21,-0.1 2,-0.5 -0.658 18.0-164.2 -77.0 137.2 -1.4 71.7 11.1 47 64 E Q E -LO 19 66C 47 -28,-3.1 -28,-2.8 -2,-0.5 2,-0.5 -0.946 11.8-146.1-108.1 136.6 -1.5 68.5 9.3 48 65 E V E -LO 18 65C 0 17,-2.8 17,-2.8 -2,-0.5 2,-0.5 -0.863 8.1-155.1 -96.3 133.0 -0.1 65.4 11.0 49 66 E R E -LO 17 64C 46 -32,-3.1 -32,-2.4 -2,-0.5 3,-0.3 -0.949 11.8-173.2-113.2 120.5 1.7 62.8 8.9 50 67 E L E + O 0 63C 2 13,-2.5 13,-2.3 -2,-0.5 -34,-0.1 -0.714 64.5 27.9-107.3 149.6 1.8 59.2 10.2 51 69 E G S S+ 0 0 5 -36,-0.4 2,-0.3 -38,-0.3 -1,-0.2 0.616 84.1 156.0 68.9 26.3 3.7 56.3 8.7 52 70 E E + 0 0 10 -37,-0.4 -1,-0.2 -3,-0.3 -42,-0.2 -0.659 21.1 147.8 -82.4 144.9 6.4 58.5 7.1 53 71 E D S S+ 0 0 19 1,-0.4 2,-0.7 -2,-0.3 -1,-0.1 0.500 82.5 34.1-123.6 -77.6 9.9 57.5 6.0 54 72 E N S > S- 0 0 26 1,-0.2 3,-0.9 80,-0.2 -1,-0.4 -0.626 71.4-168.6 -77.7 107.4 10.6 59.6 2.9 55 73 E I T 3 S+ 0 0 27 78,-2.5 -1,-0.2 -2,-0.7 79,-0.1 0.392 81.4 60.4 -80.1 -5.8 8.7 62.8 3.7 56 74 E N T 3 S+ 0 0 113 77,-0.3 2,-0.3 1,-0.1 -1,-0.3 0.608 105.1 41.9 -99.4 -12.2 9.2 63.9 0.2 57 75 E V S < S- 0 0 74 -3,-0.9 2,-0.6 76,-0.1 -4,-0.2 -0.947 82.4-110.6-136.7 154.7 7.4 61.1 -1.7 58 76 E V + 0 0 118 -2,-0.3 -3,-0.1 1,-0.1 -6,-0.0 -0.749 33.1 174.8 -87.5 110.0 4.3 59.1 -1.2 59 77 E E - 0 0 89 -2,-0.6 -1,-0.1 -5,-0.1 -4,-0.0 0.527 49.3-109.5 -96.0 -9.2 5.2 55.6 -0.3 60 78 E G S S+ 0 0 65 0, 0.0 -2,-0.1 0, 0.0 -9,-0.0 0.509 100.5 87.0 91.7 7.8 1.7 54.1 0.4 61 79 E N + 0 0 57 -10,-0.2 2,-0.1 -11,-0.0 38,-0.1 0.386 65.2 111.5-113.8 -3.3 2.1 53.8 4.1 62 80 E E - 0 0 35 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.390 45.8-164.1 -79.6 151.4 1.0 57.3 5.2 63 81 E Q E -O 50 0C 34 -13,-2.3 -13,-2.5 -2,-0.1 2,-0.7 -0.973 10.0-163.1-130.3 114.9 -2.0 58.7 7.0 64 82 E F E +O 49 0C 86 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.915 19.9 168.9 -98.4 108.3 -2.4 62.5 6.6 65 83 E I E -O 48 0C 16 -17,-2.8 -17,-2.8 -2,-0.7 2,-0.1 -0.994 27.2-131.6-123.2 132.4 -4.7 63.7 9.3 66 84 E S E -O 47 0C 40 -2,-0.4 25,-3.6 -19,-0.3 2,-0.5 -0.314 27.6-108.1 -75.6 154.8 -5.5 67.3 10.3 67 85 E A E -P 90 0C 19 -21,-1.8 23,-0.3 23,-0.3 -21,-0.1 -0.773 22.7-170.8 -84.4 129.3 -5.4 68.5 13.9 68 86 E S E S+ 0 0 64 21,-1.8 2,-0.3 -2,-0.5 22,-0.2 0.848 77.2 11.1 -83.9 -33.3 -8.8 69.4 15.5 69 87 E K E -P 89 0C 81 20,-1.1 20,-3.5 2,-0.0 2,-0.4 -0.984 56.9-161.9-143.8 152.4 -7.2 70.9 18.6 70 88 E S E -P 88 0C 37 -2,-0.3 2,-0.6 18,-0.2 18,-0.2 -0.996 12.2-167.6-137.5 112.0 -3.7 72.1 19.7 71 89 E I E -P 87 0C 38 16,-3.7 16,-2.6 -2,-0.4 2,-0.1 -0.937 2.4-163.4-114.7 106.0 -3.2 72.5 23.4 72 90 E V E -P 86 0C 45 -2,-0.6 14,-0.2 14,-0.2 12,-0.1 -0.435 43.7 -86.9 -85.2 144.1 -0.0 74.3 24.5 73 91 E H > - 0 0 24 12,-1.5 3,-2.2 10,-0.4 -1,-0.1 -0.455 34.1-125.8 -69.0 133.2 0.8 73.8 28.1 74 92 E P T 3 S+ 0 0 101 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.850 109.4 43.5 -52.8 -28.0 -0.9 76.4 30.3 75 93 E S T 3 S+ 0 0 74 8,-0.1 2,-0.1 2,-0.1 9,-0.1 0.245 77.0 144.3-106.0 22.7 2.3 77.4 31.8 76 94 E Y < - 0 0 51 -3,-2.2 2,-0.6 9,-0.1 7,-0.2 -0.334 35.6-155.9 -58.4 121.1 4.5 77.5 28.7 77 95 E N > - 0 0 68 5,-2.6 4,-2.4 -2,-0.1 5,-0.2 -0.913 5.5-162.5-104.0 115.4 7.1 80.4 29.0 78 96 E S T 4 S+ 0 0 65 -2,-0.6 185,-0.2 1,-0.2 -1,-0.1 0.728 88.0 48.9 -78.9 -14.2 8.2 81.5 25.6 79 97 E N T 4 S+ 0 0 104 1,-0.1 -1,-0.2 183,-0.1 -2,-0.0 0.936 123.9 26.6 -82.4 -45.8 11.2 83.3 26.9 80 98 E T T 4 S- 0 0 63 2,-0.1 -2,-0.2 3,-0.0 3,-0.1 0.571 96.2-130.6 -97.1 -12.6 12.6 80.6 29.1 81 99 E L >< + 0 0 3 -4,-2.4 3,-0.7 1,-0.3 2,-0.2 0.527 49.1 160.7 68.8 19.2 11.2 77.7 27.2 82 100 E N T 3 + 0 0 38 1,-0.2 -5,-2.6 -5,-0.2 -1,-0.3 -0.438 63.4 15.0 -72.2 135.6 9.9 76.2 30.4 83 101 E N T 3 S- 0 0 20 -7,-0.2 2,-2.0 1,-0.2 -10,-0.4 0.898 76.8-178.4 65.9 46.7 7.1 73.7 30.0 84 102 E D < + 0 0 1 -3,-0.7 2,-0.3 75,-0.1 123,-0.2 -0.569 35.8 120.0 -77.1 72.4 7.8 73.3 26.3 85 103 E I + 0 0 0 -2,-2.0 -12,-1.5 -47,-0.2 2,-0.3 -0.999 34.0 174.1-148.2 135.6 5.0 70.8 25.7 86 104 E M E -NP 37 72C 0 -49,-2.3 -49,-3.0 -2,-0.3 2,-0.4 -0.997 18.2-143.0-148.8 145.2 1.9 70.6 23.6 87 105 E L E -NP 36 71C 0 -16,-2.6 -16,-3.7 -2,-0.3 2,-0.5 -0.925 11.3-160.1-113.0 135.4 -0.9 68.1 22.7 88 106 E I E -NP 35 70C 0 -53,-3.0 -53,-2.2 -2,-0.4 2,-0.5 -0.970 5.2-153.6-121.7 119.5 -2.5 67.7 19.3 89 107 E K E -NP 34 69C 36 -20,-3.5 -21,-1.8 -2,-0.5 -20,-1.1 -0.834 19.0-134.1 -94.8 123.5 -5.8 66.1 18.8 90 108 E L E - 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