==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER COMPLEX (SERINE PROTEASE/INHIBITOR) 26-JUN-97 1AN1 . COMPND 2 MOLECULE: TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: SUS SCROFA; . AUTHOR J.P.PRIESTLE,S.DI MARCO . 263 2 9 9 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11108.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 164 62.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 87 33.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.5 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 . 19 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 17 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.8 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 1 0 1 0 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 . 6 3 4 5 2 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 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 2,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 121.4 26.6 55.1 6.7 2 17 E V B +A 171 0A 11 169,-3.4 169,-1.9 1,-0.2 123,-0.1 -0.861 360.0 4.0 -98.1 129.6 29.3 55.4 4.0 3 18 E G S S+ 0 0 41 121,-0.6 -1,-0.2 -2,-0.5 2,-0.1 0.760 101.5 120.0 71.5 28.9 32.2 57.7 4.5 4 19 E G - 0 0 30 -3,-0.4 2,-0.3 167,-0.1 134,-0.2 -0.171 56.4-115.9-104.9-158.2 31.2 58.7 8.1 5 20 E Y E -B 137 0B 105 132,-2.4 132,-3.0 -2,-0.1 2,-0.4 -0.937 35.0 -86.8-140.6 160.2 32.9 58.4 11.4 6 21 E T E -B 136 0B 81 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.560 50.4-126.0 -70.1 118.5 32.3 56.5 14.7 7 22 E a - 0 0 3 128,-2.1 2,-0.2 -2,-0.4 128,-0.1 -0.310 24.2-106.5 -61.6 154.7 30.0 58.7 16.8 8 23 E A > - 0 0 67 1,-0.1 3,-1.7 2,-0.0 4,-0.4 -0.524 45.6 -94.9 -78.8 147.6 31.1 59.6 20.3 9 24 E A T 3 S+ 0 0 39 1,-0.3 -1,-0.1 -2,-0.2 44,-0.1 -0.420 112.9 21.1 -63.2 140.4 29.1 57.7 23.0 10 25 E N T 3 S+ 0 0 67 2,-0.1 -1,-0.3 89,-0.1 -2,-0.0 0.579 94.6 106.2 77.1 9.4 26.2 60.0 24.2 11 26 E S S < S+ 0 0 54 -3,-1.7 -2,-0.1 1,-0.2 3,-0.1 0.765 85.0 32.6 -91.0 -25.9 26.3 62.1 21.1 12 27 E I > + 0 0 13 -4,-0.4 3,-1.5 1,-0.1 -1,-0.2 -0.572 68.1 159.5-126.2 70.3 23.1 60.8 19.4 13 28 E P T 3 + 0 0 31 0, 0.0 88,-1.3 0, 0.0 38,-0.3 0.664 70.0 60.7 -71.1 -9.9 20.9 59.9 22.4 14 29 E Y T 3 S+ 0 0 22 86,-0.2 15,-2.2 88,-0.1 2,-0.3 0.517 78.4 109.9 -93.4 -3.6 17.7 60.0 20.4 15 30 E Q E < +K 28 0C 6 -3,-1.5 36,-0.5 13,-0.2 37,-0.4 -0.521 44.5 178.1 -74.7 131.4 18.8 57.2 18.0 16 31 E V E -K 27 0C 2 11,-2.1 11,-1.2 -2,-0.3 2,-0.4 -0.824 21.6-133.5-125.9 171.2 16.9 53.9 18.4 17 32 E S E -KL 26 49C 1 32,-1.9 32,-2.8 -2,-0.3 2,-0.4 -0.933 10.7-144.6-125.2 139.4 17.1 50.6 16.5 18 33 E L E -KL 25 48C 5 7,-3.0 6,-2.1 -2,-0.4 7,-1.2 -0.937 23.0-169.9-105.8 129.5 14.0 48.6 15.3 19 34 E N E +KL 23 47C 12 28,-2.4 28,-2.5 -2,-0.4 4,-0.2 -0.980 30.7 163.4-126.3 144.4 14.4 44.8 15.6 20 37 E S S S- 0 0 42 2,-1.7 2,-0.2 -2,-0.4 3,-0.1 -0.491 99.2 -32.1-151.2 56.5 12.4 41.8 14.3 21 38 E G S S+ 0 0 81 26,-0.0 2,-0.2 0, 0.0 -2,-0.1 -0.559 139.5 5.7 122.6 -59.5 15.0 39.2 14.7 22 39 E S S S- 0 0 65 -2,-0.2 -2,-1.7 -4,-0.1 2,-0.5 -0.718 105.3 -62.3-139.2 179.7 18.0 41.4 14.0 23 40 E H E +K 19 0C 23 -2,-0.2 -4,-0.2 -4,-0.2 3,-0.1 -0.654 56.7 158.8 -73.7 122.6 18.4 45.2 13.5 24 41 E F E + 0 0 29 -6,-2.1 209,-1.7 -2,-0.5 2,-0.3 0.741 59.0 8.4-113.6 -39.0 16.6 46.1 10.3 25 42 E b E -K 18 0C 1 -7,-1.2 -7,-3.0 207,-0.2 -1,-0.3 -0.944 60.8-126.6-145.1 163.8 16.0 49.9 10.7 26 43 E G E +K 17 0C 1 151,-3.4 12,-0.4 -2,-0.3 2,-0.3 -0.420 27.1 175.9 -99.2-179.0 16.8 52.9 12.7 27 44 E G E -K 16 0C 0 -11,-1.2 -11,-2.1 -2,-0.2 2,-0.4 -0.936 24.0-116.1-170.8 177.1 14.4 55.4 14.3 28 45 E S E -KM 15 36C 0 8,-2.0 8,-2.7 -2,-0.3 2,-0.6 -0.997 18.9-128.2-133.4 138.7 14.2 58.5 16.5 29 46 E L E + M 0 35C 0 -15,-2.2 74,-2.0 -2,-0.4 6,-0.2 -0.749 27.7 173.3 -86.9 116.8 12.7 59.0 19.9 30 47 E I E - 0 0 19 4,-2.1 2,-0.3 -2,-0.6 5,-0.2 0.608 68.8 -5.0-100.3 -17.6 10.4 62.1 19.9 31 48 E N E > S- M 0 34C 46 3,-1.3 3,-0.8 70,-0.1 -1,-0.3 -0.944 89.5 -82.1-161.6 169.5 9.0 61.7 23.4 32 49 E S T 3 S+ 0 0 45 -2,-0.3 62,-3.2 1,-0.2 60,-0.1 0.754 128.1 28.6 -51.8 -26.3 9.2 59.2 26.2 33 50 E Q T 3 S+ 0 0 69 60,-0.2 57,-3.0 1,-0.1 2,-0.4 0.462 110.7 69.4-113.7 -3.1 6.5 57.0 24.5 34 51 E W E < -MN 31 89C 4 -3,-0.8 -4,-2.1 55,-0.2 -3,-1.3 -0.972 48.4-172.6-129.1 141.0 6.8 57.6 20.7 35 52 E V E -MN 29 88C 0 53,-2.7 53,-2.8 -2,-0.4 2,-0.4 -0.908 13.3-148.0-123.8 142.3 9.3 56.8 18.0 36 53 E V E +MN 28 87C 0 -8,-2.7 -8,-2.0 -2,-0.3 2,-0.2 -0.909 31.2 146.3-112.5 139.1 9.3 58.0 14.4 37 54 E S E - N 0 86C 0 49,-2.6 49,-2.6 -2,-0.4 2,-0.3 -0.812 51.9 -64.4-149.4-168.2 10.7 55.8 11.6 38 55 E A > - 0 0 0 -12,-0.4 3,-2.1 47,-0.3 47,-0.3 -0.735 35.3-132.4 -91.1 141.3 10.1 55.0 7.8 39 56 E A G > S+ 0 0 2 -2,-0.3 3,-1.9 1,-0.3 -1,-0.1 0.813 105.2 66.3 -61.7 -28.8 6.8 53.4 6.8 40 57 E H G 3 S+ 0 0 29 1,-0.3 -1,-0.3 41,-0.1 192,-0.0 0.530 89.7 66.9 -71.8 -1.9 8.7 50.9 4.7 41 58 E b G < S+ 0 0 2 -3,-2.1 -1,-0.3 2,-0.1 -2,-0.2 0.200 75.7 140.0 -96.8 12.1 10.1 49.5 7.9 42 59 E Y < + 0 0 113 -3,-1.9 2,-0.3 2,-0.0 -3,-0.0 -0.338 18.7 160.4 -61.0 136.3 6.7 48.3 8.9 43 60 E K - 0 0 33 -2,-0.1 3,-0.1 3,-0.0 -2,-0.1 -0.948 45.0-126.0-149.0 150.6 6.5 44.9 10.6 44 61 E S S S+ 0 0 71 -2,-0.3 2,-0.4 1,-0.2 -2,-0.0 0.623 102.3 40.2 -77.8 -15.2 3.6 43.6 12.7 45 62 E R S S+ 0 0 195 2,-0.0 2,-0.4 -25,-0.0 -1,-0.2 -0.987 74.0 168.7-134.1 124.7 5.9 42.8 15.6 46 63 E I - 0 0 10 -2,-0.4 21,-2.6 21,-0.3 2,-0.5 -1.000 21.3-159.7-140.7 133.0 8.7 45.3 16.4 47 64 E Q E -LO 19 66C 51 -28,-2.5 -28,-2.4 -2,-0.4 2,-0.4 -0.971 17.0-148.3-111.9 127.0 11.1 45.6 19.4 48 65 E V E -LO 18 65C 0 17,-3.1 17,-2.7 -2,-0.5 2,-0.5 -0.820 7.2-156.8 -95.6 133.6 12.7 49.0 19.9 49 66 E R E -LO 17 64C 63 -32,-2.8 -32,-1.9 -2,-0.4 2,-0.3 -0.944 14.1-177.3-113.8 129.3 16.2 49.2 21.3 50 67 E L E + O 0 63C 2 13,-2.5 13,-1.7 -2,-0.5 -34,-0.1 -0.835 57.1 32.6-122.8 162.4 17.4 52.4 23.1 51 69 E G S S+ 0 0 4 -36,-0.5 2,-0.3 48,-0.4 10,-0.2 0.729 81.2 150.7 65.6 26.0 20.6 53.7 24.7 52 70 E E + 0 0 17 -37,-0.4 -1,-0.2 -3,-0.2 3,-0.2 -0.728 20.5 152.5 -94.3 140.1 22.7 51.6 22.2 53 71 E H S S+ 0 0 27 1,-0.4 82,-1.4 -2,-0.3 2,-0.8 0.585 80.8 34.0-123.6 -62.6 26.3 52.5 21.0 54 72 E N B > S-Q 134 0D 29 3,-0.2 3,-1.1 80,-0.2 -1,-0.4 -0.873 71.3-164.3 -96.0 110.3 27.8 49.1 20.2 55 73 E I T 3 S+ 0 0 43 78,-2.6 -1,-0.1 -2,-0.8 79,-0.1 0.625 84.4 55.6 -71.2 -11.8 24.9 47.0 18.9 56 74 E D T 3 S+ 0 0 107 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.431 103.8 56.8 -99.5 1.6 26.9 43.7 19.3 57 75 E V S < S- 0 0 79 -3,-1.1 2,-0.6 76,-0.2 -4,-0.2 -0.994 78.3-128.1-138.5 128.9 27.7 44.1 22.9 58 76 E L + 0 0 125 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.664 29.3 178.1 -71.6 120.6 25.4 44.6 25.9 59 77 E E - 0 0 74 -2,-0.6 -1,-0.2 -5,-0.1 -7,-0.0 0.416 46.4-109.6-107.4 -3.0 26.9 47.6 27.6 60 78 E G S S+ 0 0 70 1,-0.0 -2,-0.1 0, 0.0 -9,-0.0 0.358 102.8 84.5 90.1 -5.5 24.4 48.0 30.5 61 79 E N + 0 0 38 -10,-0.2 -9,-0.1 2,-0.0 38,-0.1 0.605 64.1 112.7 -99.8 -17.4 22.7 51.2 29.2 62 80 E E - 0 0 29 -11,-0.1 2,-0.4 -13,-0.0 -11,-0.2 -0.148 46.0-162.8 -64.0 148.6 20.2 49.6 26.8 63 81 E Q E -O 50 0C 41 -13,-1.7 -13,-2.5 2,-0.1 2,-0.6 -0.999 5.8-161.0-129.9 124.5 16.4 49.5 27.1 64 82 E F E +O 49 0C 79 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.965 19.6 169.9-110.0 114.1 14.5 46.9 25.1 65 83 E I E -O 48 0C 18 -17,-2.7 -17,-3.1 -2,-0.6 2,-0.2 -0.994 28.2-128.3-130.3 131.4 10.8 47.9 24.7 66 84 E N E -O 47 0C 93 -2,-0.4 25,-2.7 -19,-0.2 2,-0.3 -0.477 27.9-111.3 -74.9 148.3 8.2 46.4 22.4 67 85 E A E -P 90 0C 19 -21,-2.6 -21,-0.3 23,-0.2 23,-0.2 -0.591 29.6-178.2 -77.0 135.4 6.0 48.5 20.1 68 86 E A E S+ 0 0 66 21,-3.4 2,-0.4 1,-0.4 22,-0.2 0.820 74.0 31.0 -96.4 -55.9 2.4 48.6 21.2 69 87 E K E -P 89 0C 81 20,-1.7 20,-2.4 154,-0.1 2,-0.4 -0.878 62.9-173.4-108.2 139.0 1.0 50.8 18.3 70 88 E I E +P 88 0C 35 -2,-0.4 2,-0.5 18,-0.2 18,-0.2 -0.929 13.1 176.8-132.5 104.6 2.5 50.8 14.8 71 89 E I E -P 87 0C 47 16,-3.2 16,-2.9 -2,-0.4 2,-0.2 -0.924 11.2-165.2-121.7 110.9 1.0 53.5 12.6 72 90 E T E -P 86 0C 48 -2,-0.5 14,-0.2 14,-0.2 12,-0.1 -0.570 42.3 -83.8 -88.0 154.6 2.0 54.2 9.0 73 91 E H > - 0 0 23 12,-2.1 3,-2.1 10,-0.3 -1,-0.1 -0.302 35.8-125.1 -57.9 137.1 1.0 57.4 7.2 74 92 E P T 3 S+ 0 0 96 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.822 109.8 42.1 -51.6 -38.7 -2.5 57.1 5.7 75 93 E N T 3 S+ 0 0 112 2,-0.1 2,-0.1 8,-0.0 7,-0.1 0.180 78.1 141.6 -96.9 14.5 -1.1 58.1 2.2 76 94 E F < - 0 0 58 -3,-2.1 2,-0.6 9,-0.1 7,-0.2 -0.392 36.4-158.0 -58.2 131.0 2.1 56.0 2.3 77 95 E N B >> -R 82 0E 71 5,-2.1 4,-2.0 1,-0.1 5,-0.5 -0.960 7.1-159.9-116.5 115.7 2.6 54.6 -1.2 78 96 E G T 45S+ 0 0 49 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.743 87.3 52.7 -69.0 -22.6 4.8 51.5 -1.3 79 97 E N T 45S+ 0 0 158 1,-0.1 -1,-0.2 3,-0.0 -2,-0.0 0.857 123.8 23.8 -82.9 -37.2 5.7 51.8 -4.9 80 98 E T T 45S- 0 0 73 2,-0.1 -2,-0.2 -3,-0.1 -1,-0.1 0.560 96.6-130.3-101.9 -12.0 6.9 55.4 -5.0 81 99 E L T ><5 + 0 0 20 -4,-2.0 3,-0.7 1,-0.2 2,-0.2 0.681 49.4 159.9 67.4 22.6 7.8 55.6 -1.2 82 100 E D B 3 < +R 77 0E 34 -5,-0.5 -5,-2.1 1,-0.2 -1,-0.2 -0.532 65.1 17.1 -74.8 142.1 5.8 58.9 -1.0 83 101 E N T 3 S+ 0 0 16 -7,-0.2 2,-2.1 1,-0.2 -10,-0.3 0.902 80.8 177.7 61.7 44.2 4.8 59.7 2.7 84 102 E D < + 0 0 1 -3,-0.7 2,-0.3 75,-0.2 123,-0.2 -0.468 32.2 116.7 -80.0 71.6 7.4 57.3 4.0 85 103 E I - 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