==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER COMPLEX (SERINE PROTEASE/INHIBITOR) 16-JUL-98 3TGJ . COMPND 2 MOLECULE: TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: RATTUS NORVEGICUS; . AUTHOR A.PASTERNAK,D.RINGE,L.HEDSTROM . 271 3 9 6 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11680.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 170 62.7 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 . 84 31.0 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 . 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 . 22 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 22 8.1 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 0 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 . 6 2 1 6 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 15 E K 0 0 78 0, 0.0 2,-0.3 0, 0.0 166,-0.1 0.000 360.0 360.0 360.0-178.5 -21.2 -83.7 -5.0 2 16 E I > - 0 0 8 119,-0.2 3,-1.0 164,-0.1 2,-0.5 -0.452 360.0-133.1 -60.3 120.0 -19.8 -84.3 -1.5 3 17 E V B 3 S+A 164 0A 65 161,-1.9 161,-2.2 -2,-0.3 3,-0.1 -0.723 81.6 9.4 -92.1 131.7 -22.9 -84.2 0.5 4 18 E G T 3 S+ 0 0 42 -2,-0.5 -1,-0.2 159,-0.2 159,-0.1 0.398 106.0 121.5 86.0 5.1 -22.8 -82.1 3.7 5 19 E G < - 0 0 25 -3,-1.0 2,-0.3 159,-0.2 -1,-0.2 0.002 53.7-132.6 -85.6-167.1 -19.5 -80.8 2.7 6 20 E Y E -B 130 0B 100 124,-2.4 124,-4.1 -3,-0.1 2,-0.2 -0.965 31.9 -88.8-144.9 156.9 -18.1 -77.3 2.0 7 21 E T E -B 129 0B 72 -2,-0.3 122,-0.3 122,-0.2 2,-0.1 -0.517 48.8-119.6 -68.8 130.8 -16.1 -75.7 -0.7 8 22 E a - 0 0 3 120,-2.5 3,-0.1 -2,-0.2 120,-0.1 -0.455 32.1 -98.5 -71.7 144.5 -12.4 -76.0 0.1 9 23 E Q > - 0 0 157 1,-0.2 3,-2.3 -2,-0.1 4,-0.2 -0.410 64.0 -76.1 -60.5 137.8 -10.4 -72.8 0.5 10 24 E E T 3 S- 0 0 122 1,-0.3 -1,-0.2 2,-0.1 44,-0.1 -0.099 112.0 -10.0 -42.2 120.7 -8.7 -72.2 -2.8 11 25 E N T 3 S+ 0 0 36 42,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.730 92.4 130.8 57.4 27.8 -5.6 -74.5 -3.1 12 26 E S S < S+ 0 0 53 -3,-2.3 -2,-0.1 1,-0.3 -1,-0.1 0.500 71.0 51.9 -85.8 -4.9 -5.9 -75.6 0.5 13 27 E V > + 0 0 7 -4,-0.2 3,-1.1 87,-0.1 -1,-0.3 -0.711 68.8 167.2-129.5 75.2 -5.7 -79.2 -0.6 14 28 E P T 3 + 0 0 33 0, 0.0 88,-2.0 0, 0.0 38,-0.2 0.531 69.9 59.4 -70.5 -9.0 -2.5 -79.1 -2.8 15 29 E Y T 3 S+ 0 0 24 86,-0.2 15,-2.1 88,-0.1 2,-0.2 0.535 81.7 108.4 -95.7 -8.2 -2.0 -82.9 -3.1 16 30 E Q E < -K 29 0C 6 -3,-1.1 36,-0.5 13,-0.2 37,-0.4 -0.460 47.7-177.1 -73.4 137.8 -5.4 -83.3 -4.7 17 31 E V E -KL 28 51C 0 11,-1.9 11,-1.0 -2,-0.2 2,-0.4 -0.886 22.0-131.7-131.6 163.7 -5.5 -84.2 -8.4 18 32 E S E -KL 27 50C 0 32,-1.9 32,-2.3 -2,-0.3 2,-0.6 -0.955 14.8-142.9-116.4 133.6 -8.1 -84.8 -11.1 19 33 E L E -KL 26 49C 0 7,-2.6 6,-2.1 -2,-0.4 7,-1.0 -0.888 27.3-174.2 -98.3 126.0 -7.9 -87.9 -13.4 20 34 E N E +KL 24 48C 13 28,-2.9 28,-3.5 -2,-0.6 4,-0.2 -0.966 32.6 160.3-129.3 137.5 -9.0 -86.9 -16.9 21 37 E S S S- 0 0 56 2,-1.3 3,-0.1 -2,-0.4 -1,-0.1 -0.090 99.2 -39.8-140.4 30.3 -9.7 -88.8 -20.1 22 38 E G S S+ 0 0 70 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 -0.062 138.7 19.9 130.2 -27.8 -11.8 -86.2 -21.9 23 39 E Y S S- 0 0 73 -4,-0.1 -2,-1.3 0, 0.0 2,-0.3 -0.959 99.2 -78.9-160.2 160.0 -13.7 -85.3 -18.7 24 40 E H E +K 20 0C 9 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.492 53.1 154.3 -67.3 127.6 -13.1 -85.6 -14.9 25 41 E F E + 0 0 0 -6,-2.1 209,-2.4 1,-0.4 143,-0.3 0.557 59.0 10.0-129.9 -15.9 -13.9 -89.1 -13.7 26 42 E b E -K 19 0C 0 -7,-1.0 -7,-2.6 207,-0.2 -1,-0.4 -0.974 61.5-126.2-157.4 166.9 -11.9 -89.7 -10.6 27 43 E G E +K 18 0C 1 143,-3.8 12,-0.4 -2,-0.3 2,-0.3 -0.480 25.2 177.6-109.4-175.9 -9.6 -88.1 -8.0 28 44 E G E -K 17 0C 0 -11,-1.0 -11,-1.9 -2,-0.2 2,-0.4 -0.980 23.0-115.1-172.9 173.7 -6.2 -88.9 -6.7 29 45 E S E -KM 16 37C 1 8,-2.4 8,-2.7 -2,-0.3 2,-0.8 -0.985 17.1-133.9-129.7 139.1 -3.3 -87.9 -4.5 30 46 E L E + M 0 36C 0 -15,-2.1 74,-1.8 -2,-0.4 6,-0.2 -0.798 27.0 170.5 -89.7 112.6 0.2 -86.8 -5.2 31 47 E I E - 0 0 19 4,-1.6 2,-0.3 -2,-0.8 5,-0.2 0.542 69.7 -1.8 -98.7 -9.9 2.6 -88.7 -3.0 32 48 E N E > S- M 0 35C 39 3,-1.2 3,-1.2 70,-0.1 -1,-0.3 -0.962 89.0 -83.4-168.4 164.2 5.8 -87.5 -4.7 33 49 E D T 3 S+ 0 0 70 -2,-0.3 62,-2.4 1,-0.2 60,-0.1 0.503 126.2 25.6 -58.6 -0.8 6.8 -85.4 -7.7 34 50 E Q T 3 S+ 0 0 49 60,-0.2 57,-3.0 1,-0.2 2,-0.4 0.372 111.2 69.5-141.2 2.3 6.3 -88.2 -10.1 35 51 E W E < -MN 32 90C 8 -3,-1.2 -4,-1.6 55,-0.2 -3,-1.2 -0.983 49.9-169.9-133.7 139.5 3.8 -90.6 -8.6 36 52 E V E -MN 30 89C 0 53,-2.8 53,-2.9 -2,-0.4 2,-0.4 -0.942 11.9-148.3-123.3 143.3 0.0 -90.4 -7.9 37 53 E V E +MN 29 88C 0 -8,-2.7 -8,-2.4 -2,-0.4 2,-0.2 -0.929 32.3 142.2-113.8 137.1 -2.1 -92.8 -5.8 38 54 E S E - N 0 87C 0 49,-2.6 49,-2.1 -2,-0.4 2,-0.3 -0.739 50.9 -62.1-149.5-163.3 -5.7 -93.5 -6.7 39 55 E A > - 0 0 0 -12,-0.4 3,-1.5 47,-0.3 47,-0.2 -0.756 32.9-134.2 -98.2 144.4 -8.3 -96.3 -6.8 40 56 E A G > S+ 0 0 1 -2,-0.3 3,-1.3 1,-0.3 -1,-0.1 0.733 104.3 64.2 -67.7 -23.9 -8.0 -99.3 -9.0 41 57 E H G 3 S+ 0 0 14 1,-0.3 -1,-0.3 41,-0.1 192,-0.1 0.468 92.0 67.6 -79.6 3.4 -11.6 -99.1 -10.2 42 58 E b G < S+ 0 0 1 -3,-1.5 -1,-0.3 191,-0.1 -2,-0.2 0.236 76.9 138.6-100.1 8.9 -10.6 -95.7 -11.7 43 59 E Y < + 0 0 104 -3,-1.3 2,-0.3 211,-0.1 -3,-0.1 -0.322 19.2 159.0 -64.3 137.3 -8.4 -97.5 -14.2 44 60 E K - 0 0 46 -2,-0.1 3,-0.1 1,-0.0 -2,-0.0 -0.963 45.9-123.8-152.8 142.3 -8.2 -96.4 -17.9 45 61 E S S S+ 0 0 86 -2,-0.3 2,-0.5 1,-0.2 26,-0.1 0.803 103.0 39.2 -60.6 -31.0 -5.5 -97.1 -20.4 46 62 E R S S+ 0 0 195 -25,-0.0 2,-0.4 2,-0.0 -1,-0.2 -0.975 72.5 166.3-125.8 119.8 -5.1 -93.4 -21.1 47 63 E I - 0 0 7 -2,-0.5 21,-2.5 21,-0.3 2,-0.5 -0.995 21.9-156.1-136.1 135.8 -5.2 -90.9 -18.3 48 64 E Q E -LO 20 67C 47 -28,-3.5 -28,-2.9 -2,-0.4 2,-0.5 -0.946 16.8-145.2-109.8 131.7 -4.2 -87.2 -18.0 49 66 E V E -LO 19 66C 0 17,-4.0 17,-3.3 -2,-0.5 2,-0.5 -0.829 10.0-162.5 -99.0 130.3 -3.4 -85.9 -14.5 50 67 E R E -LO 18 65C 52 -32,-2.3 -32,-1.9 -2,-0.5 3,-0.3 -0.960 11.5-177.6-117.3 119.5 -4.4 -82.3 -13.7 51 68 E L E +LO 17 64C 2 13,-3.2 13,-2.4 -2,-0.5 -34,-0.1 -0.721 57.8 36.1-112.7 161.6 -2.7 -80.7 -10.7 52 69 E G S S+ 0 0 4 -36,-0.5 10,-0.2 48,-0.4 2,-0.2 0.747 82.8 150.7 70.9 25.7 -3.1 -77.3 -9.0 53 70 E E + 0 0 13 -37,-0.4 -1,-0.2 -3,-0.3 -42,-0.2 -0.599 23.2 149.9 -94.2 150.7 -6.9 -77.2 -9.7 54 71 E H S S+ 0 0 19 1,-0.3 74,-1.0 4,-0.2 2,-0.9 0.406 81.0 38.8-135.1 -60.4 -9.7 -75.5 -7.8 55 72 E N B > S-Q 127 0D 22 72,-0.2 3,-1.4 3,-0.2 -1,-0.3 -0.874 72.8-163.4 -99.6 103.6 -12.3 -74.7 -10.5 56 73 E I T 3 S+ 0 0 17 70,-2.5 -1,-0.1 -2,-0.9 71,-0.1 0.562 83.9 53.6 -64.2 -11.9 -12.2 -77.8 -12.7 57 74 E N T 3 S+ 0 0 113 69,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.437 102.9 61.4-104.7 -0.7 -14.0 -76.0 -15.6 58 75 E V S < S- 0 0 76 -3,-1.4 2,-1.0 68,-0.2 -4,-0.2 -0.985 78.9-124.0-132.7 139.5 -11.8 -72.9 -15.9 59 76 E L + 0 0 139 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.702 33.9 174.3 -78.8 104.8 -8.1 -72.4 -16.7 60 77 E E - 0 0 60 -2,-1.0 -1,-0.2 -5,-0.2 -4,-0.0 0.618 44.8-113.0 -90.2 -16.6 -7.0 -70.5 -13.6 61 78 E G S S+ 0 0 60 0, 0.0 -2,-0.1 0, 0.0 -9,-0.0 -0.012 100.4 75.3 111.2 -32.0 -3.2 -70.4 -14.4 62 79 E N + 0 0 81 -10,-0.2 2,-0.1 2,-0.1 38,-0.1 0.335 68.9 117.1 -95.9 6.0 -1.7 -72.6 -11.7 63 80 E E - 0 0 23 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.442 47.8-158.6 -77.7 147.1 -2.7 -75.9 -13.2 64 81 E Q E -O 51 0C 41 -13,-2.4 -13,-3.2 -2,-0.1 2,-0.5 -0.986 4.3-157.8-123.9 134.1 -0.3 -78.5 -14.4 65 82 E F E +O 50 0C 86 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.960 18.6 170.9-115.7 113.6 -1.4 -81.1 -16.9 66 83 E V E -O 49 0C 17 -17,-3.3 -17,-4.0 -2,-0.5 2,-0.2 -0.979 27.3-132.3-129.5 136.0 0.6 -84.3 -17.1 67 84 E N E -O 48 0C 88 -2,-0.4 25,-2.0 -19,-0.3 2,-0.3 -0.570 29.3-113.1 -82.5 144.5 -0.0 -87.5 -18.9 68 85 E A E -P 91 0C 22 -21,-2.5 -21,-0.3 -2,-0.2 23,-0.3 -0.606 26.8-174.3 -77.8 133.7 0.3 -90.8 -17.0 69 86 E A E S+ 0 0 64 21,-3.2 2,-0.4 -2,-0.3 22,-0.2 0.827 72.6 22.8 -94.5 -39.3 3.2 -93.0 -18.2 70 87 E K E -P 90 0C 78 20,-1.5 20,-2.9 2,-0.0 2,-0.5 -0.995 59.5-168.1-134.0 132.4 2.6 -96.1 -16.0 71 88 E I E -P 89 0C 41 -2,-0.4 2,-0.5 18,-0.2 18,-0.2 -0.972 12.5-179.8-120.2 115.4 -0.6 -97.2 -14.4 72 89 E I E -P 88 0C 42 16,-3.4 16,-3.6 -2,-0.5 2,-0.2 -0.937 7.0-165.6-123.0 111.7 -0.2 -100.0 -11.9 73 90 E K E -P 87 0C 48 -2,-0.5 14,-0.3 14,-0.3 12,-0.1 -0.510 42.7 -83.0 -88.1 159.5 -3.1 -101.5 -10.0 74 91 E H > - 0 0 19 12,-2.4 3,-2.3 10,-0.3 -1,-0.1 -0.458 37.3-129.5 -63.1 129.7 -2.7 -103.7 -7.0 75 92 E P T 3 S+ 0 0 99 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 0.706 107.1 50.5 -53.1 -21.6 -2.0 -107.2 -8.2 76 93 E N T 3 S+ 0 0 109 8,-0.1 2,-0.1 2,-0.1 -2,-0.1 0.097 76.9 141.6-105.8 21.3 -4.8 -108.5 -5.9 77 94 E F < - 0 0 33 -3,-2.3 2,-0.5 9,-0.1 7,-0.2 -0.436 35.0-159.4 -66.3 135.2 -7.5 -106.1 -6.9 78 95 E D > - 0 0 71 5,-1.6 4,-2.0 -2,-0.1 5,-0.1 -0.980 8.2-160.7-118.1 117.9 -11.0 -107.7 -7.0 79 96 E R T 4 S+ 0 0 166 -2,-0.5 177,-0.4 1,-0.2 -1,-0.1 0.563 90.9 46.5 -74.9 -10.0 -13.5 -105.8 -9.2 80 97 E K T 4 S+ 0 0 146 175,-0.1 -1,-0.2 3,-0.1 175,-0.0 0.838 125.9 24.0 -98.1 -45.8 -16.4 -107.5 -7.5 81 98 E T T 4 S- 0 0 64 2,-0.1 -2,-0.2 68,-0.0 69,-0.1 0.679 93.8-137.5 -92.5 -24.0 -15.5 -107.3 -3.8 82 99 E L >< + 0 0 7 -4,-2.0 3,-0.8 1,-0.3 2,-0.2 0.641 44.6 157.7 74.6 16.8 -13.3 -104.2 -4.3 83 100 E N T 3 + 0 0 37 1,-0.3 -5,-1.6 -5,-0.1 -1,-0.3 -0.508 66.7 18.5 -70.9 140.6 -10.7 -105.6 -1.9 84 101 E N T 3 S+ 0 0 18 1,-0.2 2,-2.1 -7,-0.2 -10,-0.3 0.892 77.5 174.1 64.1 41.5 -7.2 -104.0 -2.6 85 102 E D < + 0 0 1 -3,-0.8 2,-0.3 67,-0.1 -1,-0.2 -0.517 32.5 118.8 -81.0 73.3 -8.8 -101.1 -4.5 86 103 E I - 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