==== 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) 15-JUL-98 3TGI . COMPND 2 MOLECULE: TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: RATTUS NORVEGICUS; . AUTHOR A.PASTERNAK,D.RINGE,L.HEDSTROM . 279 2 9 9 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11965.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 168 60.2 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 . 83 29.7 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 1.4 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 . 21 7.5 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 . 22 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 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 2,-0.4 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 117.6 -18.9 -84.7 -1.8 2 17 E V B +A 171 0A 13 169,-3.1 169,-1.7 1,-0.2 123,-0.1 -0.832 360.0 8.0-100.4 135.0 -22.3 -84.4 -0.2 3 18 E G S S+ 0 0 38 121,-0.6 -1,-0.2 -2,-0.4 122,-0.1 0.678 102.4 118.3 72.8 18.5 -22.8 -82.0 2.7 4 19 E G - 0 0 29 -3,-0.4 2,-0.3 167,-0.1 134,-0.2 -0.022 57.5-117.1 -97.5-156.2 -19.3 -80.6 2.5 5 20 E Y E -B 137 0B 102 132,-2.4 132,-3.6 -3,-0.1 2,-0.3 -0.962 35.0 -86.3-144.1 157.7 -18.0 -77.1 1.8 6 21 E T E -B 136 0B 70 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.508 49.6-122.4 -68.2 127.7 -15.8 -75.5 -0.8 7 22 E a - 0 0 4 128,-2.3 2,-0.2 -2,-0.3 3,-0.1 -0.325 32.0 -95.2 -67.5 153.6 -12.2 -76.0 0.1 8 23 E Q > - 0 0 157 1,-0.1 3,-2.3 2,-0.1 4,-0.3 -0.515 62.5 -80.3 -68.1 135.9 -10.0 -72.9 0.4 9 24 E E T 3 S- 0 0 112 1,-0.3 -1,-0.1 -2,-0.2 44,-0.1 -0.104 111.6 -9.1 -41.9 121.4 -8.3 -72.3 -2.9 10 25 E N T 3 S+ 0 0 40 42,-0.2 -1,-0.3 2,-0.1 43,-0.1 0.793 93.1 130.0 54.4 35.2 -5.3 -74.6 -3.2 11 26 E S S < S+ 0 0 53 -3,-2.3 -2,-0.1 1,-0.3 -1,-0.1 0.479 73.1 50.2 -91.9 -6.6 -5.6 -75.7 0.5 12 27 E V S > S+ 0 0 6 -4,-0.3 3,-1.7 1,-0.1 -1,-0.3 -0.643 70.6 167.3-129.4 69.2 -5.5 -79.4 -0.6 13 28 E P T 3 S+ 0 0 29 0, 0.0 88,-1.2 0, 0.0 38,-0.3 0.618 70.5 59.6 -61.4 -18.2 -2.3 -79.2 -2.8 14 29 E Y T 3 S+ 0 0 25 86,-0.2 15,-2.2 88,-0.1 2,-0.2 0.518 80.9 107.3 -89.3 -8.4 -1.9 -82.9 -3.1 15 30 E Q E < -K 28 0C 5 -3,-1.7 36,-0.5 13,-0.2 37,-0.3 -0.520 47.9-178.0 -74.6 136.0 -5.3 -83.4 -4.7 16 31 E V E -K 27 0C 1 11,-1.9 11,-1.1 -2,-0.2 2,-0.4 -0.894 21.5-133.5-130.0 161.6 -5.3 -84.3 -8.4 17 32 E S E -KL 26 49C 0 32,-2.1 32,-2.8 -2,-0.3 2,-0.6 -0.958 14.1-142.0-116.1 134.4 -8.0 -84.9 -11.0 18 33 E L E -KL 25 48C 0 7,-3.0 6,-2.3 -2,-0.4 7,-1.1 -0.872 26.6-175.3 -96.8 124.4 -7.8 -87.9 -13.4 19 34 E N E +KL 23 47C 12 28,-2.9 28,-2.8 -2,-0.6 4,-0.2 -0.976 30.3 162.8-128.9 133.5 -9.0 -86.9 -16.8 20 37 E S S S- 0 0 58 2,-1.5 3,-0.1 -2,-0.4 -1,-0.1 0.041 98.4 -39.7-131.3 22.8 -9.6 -88.9 -20.0 21 38 E G S S+ 0 0 67 1,-0.1 2,-0.3 26,-0.1 -2,-0.1 -0.145 139.3 20.9 142.4 -34.4 -11.7 -86.3 -21.8 22 39 E Y S S- 0 0 73 -4,-0.1 -2,-1.5 0, 0.0 2,-0.3 -0.948 100.8 -79.1-151.0 160.4 -13.6 -85.3 -18.6 23 40 E H E +K 19 0C 22 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.509 54.6 155.5 -66.5 125.8 -13.0 -85.6 -14.9 24 41 E F E + 0 0 1 -6,-2.3 217,-2.2 1,-0.4 2,-0.3 0.563 58.3 8.2-127.7 -15.5 -13.8 -89.2 -13.8 25 42 E b E -K 18 0C 0 -7,-1.1 -7,-3.0 215,-0.2 -1,-0.4 -0.981 60.6-127.3-159.7 165.6 -11.7 -89.8 -10.6 26 43 E G E +K 17 0C 2 151,-3.9 12,-0.4 -2,-0.3 2,-0.3 -0.489 24.8 176.1-109.0-177.3 -9.5 -88.2 -8.0 27 44 E G E -K 16 0C 0 -11,-1.1 -11,-1.9 -2,-0.2 2,-0.4 -0.972 23.9-115.1-172.4 176.1 -6.0 -89.0 -6.7 28 45 E S E -KM 15 36C 1 8,-2.3 8,-2.7 -2,-0.3 2,-0.7 -0.995 18.5-131.4-134.3 134.1 -3.2 -88.0 -4.4 29 46 E L E + M 0 35C 0 -15,-2.2 74,-2.0 -2,-0.4 6,-0.2 -0.717 27.0 171.9 -83.1 116.8 0.3 -86.9 -5.2 30 47 E I E - 0 0 20 4,-1.9 2,-0.3 -2,-0.7 -1,-0.2 0.625 68.9 -3.1 -99.9 -16.8 2.7 -88.8 -3.0 31 48 E N E > S- M 0 34C 39 3,-1.3 3,-1.6 70,-0.1 -1,-0.3 -0.962 89.0 -82.1-165.3 161.5 5.9 -87.7 -4.7 32 49 E D T 3 S+ 0 0 70 -2,-0.3 62,-2.3 1,-0.3 60,-0.1 0.558 126.9 28.0 -48.1 -10.7 7.0 -85.6 -7.6 33 50 E Q T 3 S+ 0 0 52 60,-0.2 57,-2.8 1,-0.1 2,-0.4 0.420 110.9 67.4-132.2 -0.1 6.5 -88.5 -10.1 34 51 E W E < -MN 31 89C 7 -3,-1.6 -4,-1.9 55,-0.2 -3,-1.3 -0.976 48.1-171.2-134.3 141.4 3.8 -90.7 -8.6 35 52 E V E -MN 29 88C 0 53,-2.6 53,-2.8 -2,-0.4 2,-0.4 -0.949 13.8-147.1-124.5 142.3 0.1 -90.5 -7.8 36 53 E V E +MN 28 87C 0 -8,-2.7 -8,-2.3 -2,-0.4 2,-0.2 -0.899 31.2 146.7-111.1 141.5 -2.0 -93.0 -5.9 37 54 E S E - N 0 86C 0 49,-2.7 49,-2.3 -2,-0.4 2,-0.3 -0.763 50.0 -63.5-149.8-165.9 -5.7 -93.6 -6.7 38 55 E A > - 0 0 0 -12,-0.4 3,-1.7 47,-0.3 47,-0.2 -0.760 35.6-132.6 -95.3 142.3 -8.3 -96.4 -6.7 39 56 E A G > S+ 0 0 1 -2,-0.3 3,-1.9 1,-0.3 -1,-0.1 0.815 105.2 63.1 -62.2 -33.1 -7.9 -99.4 -8.9 40 57 E H G 3 S+ 0 0 16 1,-0.3 -1,-0.3 41,-0.1 200,-0.1 0.517 91.0 69.0 -72.4 0.3 -11.4 -99.2 -10.3 41 58 E b G < S+ 0 0 1 -3,-1.7 -1,-0.3 199,-0.1 -2,-0.2 0.336 75.4 139.6 -94.2 4.0 -10.4 -95.9 -11.7 42 59 E Y < + 0 0 108 -3,-1.9 2,-0.3 2,-0.0 3,-0.1 -0.186 20.6 163.0 -53.9 138.6 -8.2 -97.7 -14.2 43 60 E K - 0 0 44 1,-0.1 3,-0.1 3,-0.0 -2,-0.0 -0.962 43.7-126.9-153.0 145.2 -8.1 -96.5 -17.8 44 61 E S S S+ 0 0 78 -2,-0.3 2,-0.5 1,-0.2 -1,-0.1 0.892 102.1 36.9 -65.0 -38.1 -5.5 -97.2 -20.5 45 62 E R S S+ 0 0 186 -3,-0.1 2,-0.4 -25,-0.1 -1,-0.2 -0.966 73.8 169.4-119.1 122.7 -5.0 -93.5 -21.1 46 63 E I - 0 0 4 -2,-0.5 21,-2.8 21,-0.2 2,-0.5 -0.991 20.2-159.6-137.8 131.1 -5.0 -91.0 -18.2 47 64 E Q E -LO 19 66C 46 -28,-2.8 -28,-2.9 -2,-0.4 2,-0.5 -0.914 17.4-145.4-106.3 132.1 -4.1 -87.4 -18.0 48 66 E V E -LO 18 65C 0 17,-4.2 17,-3.0 -2,-0.5 2,-0.6 -0.843 9.0-160.7 -99.8 129.2 -3.3 -86.1 -14.5 49 67 E R E -LO 17 64C 50 -32,-2.8 -32,-2.1 -2,-0.5 3,-0.3 -0.942 13.6-179.1-113.7 118.0 -4.3 -82.5 -13.7 50 68 E L E + O 0 63C 2 13,-3.2 13,-2.1 -2,-0.6 -34,-0.1 -0.712 57.8 37.1-111.9 163.1 -2.6 -80.9 -10.7 51 69 E G S S+ 0 0 2 -36,-0.5 10,-0.2 48,-0.4 -1,-0.2 0.661 83.3 154.2 72.6 17.6 -2.9 -77.4 -9.1 52 70 E E + 0 0 13 -37,-0.3 -1,-0.2 -3,-0.3 -42,-0.2 -0.437 22.9 147.1 -82.8 149.7 -6.6 -77.5 -9.7 53 71 E H S S+ 0 0 15 1,-0.2 82,-1.3 4,-0.2 2,-0.8 0.326 80.8 38.1-137.4 -62.0 -9.4 -75.6 -7.9 54 72 E N B > S-Q 134 0D 27 3,-0.2 3,-1.2 80,-0.2 -1,-0.2 -0.875 71.5-165.1 -98.7 106.0 -12.0 -74.8 -10.6 55 73 E I T 3 S+ 0 0 22 78,-2.4 -1,-0.1 -2,-0.8 79,-0.1 0.633 84.5 49.9 -66.5 -15.1 -11.9 -77.9 -12.8 56 74 E N T 3 S+ 0 0 111 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.373 103.6 62.5-107.3 4.2 -13.8 -76.1 -15.6 57 75 E V S < S- 0 0 76 -3,-1.2 2,-0.8 76,-0.2 -4,-0.2 -0.992 79.6-123.4-133.1 136.5 -11.7 -72.9 -15.9 58 76 E L + 0 0 142 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.700 36.3 171.1 -78.1 111.1 -8.1 -72.4 -16.8 59 77 E E - 0 0 60 -2,-0.8 -1,-0.2 -5,-0.2 -7,-0.0 0.715 45.0-114.3 -95.8 -26.2 -6.7 -70.6 -13.8 60 78 E G S S+ 0 0 61 -9,-0.0 -2,-0.1 0, 0.0 -9,-0.0 0.253 98.6 80.3 112.2 -14.2 -3.0 -70.6 -14.4 61 79 E N + 0 0 77 -10,-0.2 -9,-0.1 2,-0.0 38,-0.1 0.501 68.8 114.2-100.7 -6.9 -1.7 -72.8 -11.6 62 80 E E - 0 0 26 -11,-0.1 2,-0.4 -13,-0.0 -11,-0.2 -0.253 47.4-161.8 -70.4 150.7 -2.5 -76.0 -13.3 63 81 E Q E -O 50 0C 37 -13,-2.1 -13,-3.2 2,-0.1 2,-0.5 -1.000 6.1-158.5-130.4 127.7 -0.1 -78.7 -14.5 64 82 E F E +O 49 0C 92 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.956 19.2 169.9-110.3 122.4 -1.3 -81.3 -17.0 65 83 E V E -O 48 0C 14 -17,-3.0 -17,-4.2 -2,-0.5 2,-0.2 -0.998 27.4-130.6-137.1 136.2 0.7 -84.5 -17.1 66 84 E N E -O 47 0C 83 -2,-0.4 25,-2.4 -19,-0.3 2,-0.3 -0.559 28.5-111.3 -85.1 147.6 0.1 -87.7 -18.8 67 85 E A E -P 90 0C 21 -21,-2.8 23,-0.2 23,-0.2 -21,-0.2 -0.588 28.0-176.3 -76.5 136.0 0.4 -91.1 -17.0 68 86 E A E S+ 0 0 62 21,-3.6 2,-0.4 1,-0.3 22,-0.2 0.729 72.7 23.5-101.2 -32.3 3.3 -93.1 -18.2 69 87 E K E -P 89 0C 84 20,-1.7 20,-2.7 2,-0.0 2,-0.5 -1.000 60.4-167.4-139.2 134.4 2.7 -96.2 -16.0 70 88 E I E +P 88 0C 42 -2,-0.4 2,-0.5 18,-0.2 18,-0.2 -0.965 12.3 179.9-125.6 112.6 -0.5 -97.4 -14.4 71 89 E I E -P 87 0C 41 16,-3.2 16,-3.4 -2,-0.5 2,-0.2 -0.929 7.0-166.4-120.8 111.1 -0.1 -100.2 -11.8 72 90 E K E -P 86 0C 50 -2,-0.5 14,-0.2 14,-0.3 12,-0.1 -0.549 41.7 -86.7 -88.9 157.0 -3.0 -101.7 -10.0 73 91 E H > - 0 0 21 12,-2.2 3,-1.7 10,-0.3 -1,-0.1 -0.422 36.5-129.8 -61.8 135.9 -2.6 -103.8 -6.9 74 92 E P T 3 S+ 0 0 96 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.712 105.6 49.7 -62.0 -20.8 -2.1 -107.4 -8.1 75 93 E N T 3 S+ 0 0 107 8,-0.1 2,-0.1 2,-0.1 7,-0.1 0.174 77.8 139.7-104.6 16.8 -4.8 -108.7 -5.7 76 94 E F < - 0 0 32 -3,-1.7 2,-0.5 9,-0.1 7,-0.2 -0.385 37.9-156.2 -62.9 134.0 -7.5 -106.2 -6.7 77 95 E D > - 0 0 68 5,-1.7 4,-2.2 1,-0.1 5,-0.2 -0.964 9.2-160.0-116.8 116.9 -11.0 -107.8 -6.9 78 96 E R T 4 S+ 0 0 169 -2,-0.5 185,-0.3 1,-0.2 -1,-0.1 0.609 92.1 46.5 -70.8 -12.3 -13.5 -106.0 -9.2 79 97 E K T 4 S+ 0 0 140 183,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.865 125.3 24.3 -95.3 -47.8 -16.4 -107.7 -7.4 80 98 E T T 4 S- 0 0 64 2,-0.1 -2,-0.2 76,-0.0 77,-0.1 0.631 93.6-135.3 -92.6 -17.2 -15.5 -107.3 -3.7 81 99 E L >< + 0 0 5 -4,-2.2 3,-0.8 1,-0.2 2,-0.2 0.631 46.4 157.7 69.7 17.3 -13.3 -104.2 -4.2 82 100 E N T 3 + 0 0 38 1,-0.3 -5,-1.7 -5,-0.2 -1,-0.2 -0.511 66.6 17.0 -71.1 140.0 -10.7 -105.7 -1.8 83 101 E N T 3 S+ 0 0 16 -7,-0.2 2,-1.8 1,-0.2 -10,-0.3 0.898 78.7 174.4 62.5 43.7 -7.2 -104.1 -2.5 84 102 E D < + 0 0 1 -3,-0.8 2,-0.3 75,-0.2 -1,-0.2 -0.553 33.0 114.9 -83.1 77.2 -8.8 -101.1 -4.4 85 103 E I - 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