==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER COMPLEX (SERINE PROTEASE/INHIBITOR) 19-DEC-96 1TAW . COMPND 2 MOLECULE: TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR T.R.HYNES,A.A.KOSSIAKOFF . 277 2 9 9 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11462.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 174 62.8 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 . 85 30.7 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 . 24 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 7.9 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 . 3 1.1 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 . 7 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 A I 0 0 1 0, 0.0 2,-0.5 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 120.8 10.1 7.6 20.9 2 17 A V B +A 171 0A 8 169,-3.1 169,-1.9 1,-0.2 123,-0.1 -0.894 360.0 6.2 -99.7 127.3 6.3 7.8 21.3 3 18 A G S S+ 0 0 39 121,-0.5 -1,-0.2 -2,-0.5 169,-0.1 0.635 102.4 121.4 78.5 15.6 5.1 9.9 24.2 4 19 A G - 0 0 30 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 0.058 54.0-121.3 -92.0-155.4 8.5 11.2 25.1 5 20 A Y E -B 137 0B 98 132,-2.3 132,-3.2 -3,-0.1 2,-0.4 -0.963 35.4 -80.8-148.1 160.3 9.9 14.7 25.3 6 21 A T E -B 136 0B 73 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.498 37.2-153.4 -66.2 119.6 12.8 16.7 23.8 7 22 A a - 0 0 18 128,-2.0 -1,-0.2 -2,-0.4 129,-0.1 0.917 38.5-112.2 -59.3 -48.8 15.9 15.7 25.8 8 23 A G > - 0 0 25 127,-0.5 3,-2.0 -3,-0.1 4,-0.3 -0.039 45.7 -57.0 117.1 137.9 17.7 18.9 25.2 9 24 A A T 3 S- 0 0 57 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.217 119.1 -10.8 -51.0 119.7 20.8 19.4 23.1 10 25 A N T 3 S+ 0 0 40 42,-0.3 -1,-0.3 2,-0.1 43,-0.1 0.661 90.8 125.3 64.4 24.7 23.6 17.2 24.3 11 26 A T S < S+ 0 0 86 -3,-2.0 -2,-0.1 1,-0.3 -1,-0.1 0.592 78.0 46.9 -86.2 -10.1 22.0 16.1 27.6 12 27 A V S > S+ 0 0 8 -4,-0.3 3,-2.1 1,-0.1 -1,-0.3 -0.605 73.7 172.1-127.7 68.7 22.5 12.4 26.6 13 28 A P T 3 S+ 0 0 34 0, 0.0 88,-1.7 0, 0.0 38,-0.3 0.566 71.1 58.8 -58.0 -15.0 26.2 12.6 25.5 14 29 A Y T 3 S+ 0 0 24 86,-0.2 15,-2.5 88,-0.1 2,-0.4 0.494 80.5 107.0 -92.9 -8.6 26.6 8.9 25.0 15 30 A Q E < -K 28 0C 6 -3,-2.1 36,-0.4 13,-0.2 37,-0.4 -0.618 50.4-173.9 -74.0 128.7 23.8 8.6 22.4 16 31 A V E -K 27 0C 1 11,-2.4 11,-1.1 -2,-0.4 2,-0.4 -0.838 19.8-134.7-122.2 158.2 25.1 8.1 18.9 17 32 A S E -KL 26 49C 0 32,-2.2 32,-2.8 -2,-0.3 2,-0.5 -0.930 13.8-143.4-112.1 130.8 23.4 7.9 15.5 18 33 A L E -KL 25 48C 0 7,-3.2 6,-2.4 -2,-0.4 7,-1.0 -0.883 27.2-171.3 -93.1 127.7 24.3 5.2 13.0 19 34 A N E +KL 23 47C 13 28,-2.7 28,-2.8 -2,-0.5 4,-0.2 -0.960 34.0 165.8-129.6 137.1 24.3 6.6 9.5 20 37 A S S S- 0 0 37 2,-2.1 3,-0.1 -2,-0.4 26,-0.1 -0.408 97.9 -45.7-138.9 54.2 24.5 5.1 6.0 21 38 A G S S+ 0 0 71 26,-0.1 2,-0.3 0, 0.0 -2,-0.1 0.076 140.6 28.7 102.1 -21.9 23.3 8.2 4.1 22 39 A Y S S- 0 0 62 -4,-0.0 -2,-2.1 219,-0.0 2,-0.4 -0.949 102.5 -84.0-159.7 158.1 20.5 8.6 6.6 23 40 A H E +K 19 0C 18 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.586 50.3 160.6 -71.5 125.8 20.0 7.7 10.2 24 41 A F E + 0 0 0 -6,-2.4 215,-2.2 1,-0.4 2,-0.3 0.641 60.0 3.5-119.6 -21.8 18.9 4.1 10.5 25 42 A b E -K 18 0C 0 -7,-1.0 -7,-3.2 213,-0.2 -1,-0.4 -0.964 62.7-127.7-158.4 162.2 19.7 3.0 14.1 26 43 A G E +K 17 0C 1 151,-3.4 12,-0.4 -2,-0.3 2,-0.3 -0.406 24.9 176.5-104.4-173.5 21.0 4.4 17.4 27 44 A G E -K 16 0C 0 -11,-1.1 -11,-2.4 -2,-0.2 2,-0.4 -0.962 25.3-110.6-175.8 175.7 23.8 3.2 19.7 28 45 A S E -KM 15 36C 1 8,-2.5 8,-2.7 -2,-0.3 2,-0.6 -0.989 21.3-128.9-129.8 137.1 25.7 4.0 22.9 29 46 A L E + M 0 35C 1 -15,-2.5 74,-2.1 -2,-0.4 6,-0.2 -0.727 25.3 176.9 -82.9 117.0 29.3 5.1 23.2 30 47 A I E - 0 0 18 4,-2.5 2,-0.3 -2,-0.6 5,-0.2 0.627 70.0 -13.8 -96.1 -15.4 31.0 2.8 25.8 31 48 A N E > S- M 0 34C 48 3,-1.2 3,-1.1 70,-0.1 -1,-0.3 -0.939 91.4 -72.4-169.3 172.5 34.5 4.3 25.4 32 49 A S T 3 S+ 0 0 45 -2,-0.3 62,-3.6 1,-0.2 3,-0.1 0.562 129.6 25.7 -56.0 -7.8 36.3 6.5 23.0 33 50 A Q T 3 S+ 0 0 58 60,-0.2 57,-2.4 1,-0.1 2,-0.4 0.420 108.8 72.6-136.9 1.9 36.5 3.8 20.4 34 51 A W E < -MN 31 89C 9 -3,-1.1 -4,-2.5 55,-0.2 -3,-1.2 -0.975 48.5-171.1-130.1 138.5 33.6 1.4 20.9 35 52 A V E -MN 29 88C 0 53,-2.4 53,-2.9 -2,-0.4 2,-0.4 -0.942 13.2-147.3-123.7 138.5 29.9 1.7 20.3 36 53 A V E +MN 28 87C 0 -8,-2.7 -8,-2.5 -2,-0.4 2,-0.2 -0.900 32.7 148.4-104.9 137.1 27.2 -0.8 21.5 37 54 A S E - N 0 86C 0 49,-2.4 49,-2.2 -2,-0.4 2,-0.3 -0.789 48.5 -69.2-149.1-170.7 24.1 -1.3 19.3 38 55 A A > - 0 0 0 -12,-0.4 3,-1.5 47,-0.3 47,-0.3 -0.700 34.4-128.3 -92.0 148.0 21.6 -4.0 18.2 39 56 A A G > S+ 0 0 3 -2,-0.3 3,-2.0 1,-0.3 -1,-0.1 0.881 107.5 59.9 -62.4 -38.7 22.6 -6.9 16.0 40 57 A H G 3 S+ 0 0 11 1,-0.3 -1,-0.3 41,-0.1 198,-0.1 0.537 93.9 66.9 -69.4 -3.4 19.7 -6.4 13.6 41 58 A b G < S+ 0 0 0 -3,-1.5 -1,-0.3 2,-0.1 -2,-0.2 0.362 74.2 136.1 -92.7 0.7 21.2 -2.9 12.9 42 59 A Y < + 0 0 124 -3,-2.0 2,-0.3 217,-0.1 -3,-0.0 -0.268 23.9 154.2 -53.7 133.9 24.2 -4.5 11.3 43 60 A K - 0 0 47 3,-0.0 2,-0.3 0, 0.0 3,-0.3 -0.976 43.1-108.6-157.3 160.1 25.3 -2.9 8.0 44 61 A S S S+ 0 0 101 -2,-0.3 25,-0.0 1,-0.2 0, 0.0 -0.706 96.8 18.1 -92.8 143.0 28.4 -2.5 5.9 45 62 A G S S- 0 0 73 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.978 79.0-179.4 60.9 65.2 30.0 1.0 5.7 46 63 A I - 0 0 4 -3,-0.3 21,-2.8 21,-0.1 2,-0.5 -0.752 18.2-153.8 -98.9 136.5 28.5 2.6 8.8 47 64 A Q E -LO 19 66C 51 -28,-2.8 -28,-2.7 -2,-0.4 2,-0.5 -0.970 13.9-146.3-107.8 124.9 29.3 6.2 9.7 48 65 A V E -LO 18 65C 0 17,-3.4 17,-2.6 -2,-0.5 2,-0.5 -0.811 8.8-156.7 -93.5 130.7 28.9 6.9 13.5 49 66 A R E -LO 17 64C 46 -32,-2.8 -32,-2.2 -2,-0.5 2,-0.3 -0.945 13.3-177.3-113.4 118.3 27.7 10.4 14.4 50 67 A L E + O 0 63C 2 13,-2.9 13,-2.2 -2,-0.5 -34,-0.1 -0.788 62.4 30.1-112.0 155.3 28.5 11.7 17.9 51 69 A G S S+ 0 0 5 -36,-0.4 2,-0.2 48,-0.4 -1,-0.2 0.681 87.8 155.1 70.3 22.2 27.6 14.9 19.7 52 70 A E + 0 0 10 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.472 22.4 148.8 -86.8 143.3 24.4 14.9 17.6 53 71 A D S S+ 0 0 18 1,-0.3 2,-0.8 4,-0.2 82,-0.5 0.419 76.1 38.1-132.3 -65.2 21.1 16.6 18.4 54 72 A N B > -Q 134 0D 22 3,-0.2 3,-0.8 80,-0.2 -1,-0.3 -0.877 68.2-166.3 -93.0 107.9 19.3 17.6 15.2 55 73 A I T 3 S+ 0 0 27 78,-2.5 -1,-0.1 -2,-0.8 79,-0.1 0.651 83.9 55.1 -71.0 -11.2 20.2 14.8 12.8 56 74 A N T 3 S+ 0 0 110 77,-0.3 2,-0.4 1,-0.1 -1,-0.2 0.557 103.5 54.9 -96.8 -13.6 19.0 16.8 9.8 57 75 A V S < S- 0 0 72 -3,-0.8 2,-0.8 76,-0.2 -4,-0.2 -0.991 73.9-140.9-124.6 125.5 21.2 19.9 10.4 58 76 A V - 0 0 95 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.793 18.9-177.7 -85.6 112.2 25.0 19.7 10.7 59 77 A E - 0 0 98 -2,-0.8 -1,-0.2 -5,-0.2 -7,-0.0 0.541 41.4-118.8 -87.3 -8.0 25.8 22.3 13.4 60 78 A G S S+ 0 0 68 -3,-0.1 -2,-0.1 1,-0.0 0, 0.0 0.446 97.0 89.8 86.0 -2.4 29.6 21.7 13.1 61 79 A N + 0 0 48 -10,-0.1 2,-0.1 2,-0.0 38,-0.1 0.281 68.5 94.0-107.7 10.1 30.0 20.6 16.7 62 80 A E - 0 0 24 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.322 68.9-131.9 -92.5 174.6 29.4 16.9 15.9 63 81 A Q E -O 50 0C 34 -13,-2.2 -13,-2.9 -2,-0.1 2,-0.6 -0.986 13.8-164.0-133.7 119.5 32.0 14.2 15.2 64 82 A F E +O 49 0C 73 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.938 18.4 168.8-105.7 113.2 31.5 11.9 12.2 65 83 A I E -O 48 0C 15 -17,-2.6 -17,-3.4 -2,-0.6 2,-0.2 -0.985 29.5-125.0-129.1 135.2 33.7 8.8 12.4 66 84 A S E -O 47 0C 54 -2,-0.4 25,-3.2 -19,-0.3 26,-0.3 -0.498 26.7-113.1 -79.2 147.7 33.5 5.7 10.2 67 85 A A E -P 90 0C 14 -21,-2.8 23,-0.3 23,-0.2 -21,-0.1 -0.595 22.5-169.0 -77.7 133.4 33.2 2.2 11.7 68 86 A S E S+ 0 0 55 21,-3.3 2,-0.3 1,-0.3 22,-0.2 0.814 73.6 3.0 -90.3 -36.3 36.3 0.0 11.1 69 87 A K E -P 89 0C 70 20,-1.3 20,-3.3 2,-0.0 2,-0.6 -0.980 55.0-156.0-154.5 138.4 34.5 -3.2 12.3 70 88 A S E -P 88 0C 31 -2,-0.3 2,-0.8 18,-0.2 18,-0.2 -0.941 13.8-164.9-116.1 110.4 31.1 -4.3 13.4 71 89 A I E -P 87 0C 39 16,-3.1 16,-2.9 -2,-0.6 2,-0.1 -0.843 5.9-160.1-100.1 105.1 31.1 -7.5 15.6 72 90 A V E -P 86 0C 43 -2,-0.8 14,-0.2 14,-0.3 12,-0.1 -0.479 37.5 -90.0 -78.4 152.1 27.7 -9.1 15.9 73 91 A H > - 0 0 20 12,-2.2 3,-2.6 10,-0.3 -1,-0.1 -0.550 34.8-129.3 -65.0 126.0 27.1 -11.4 18.9 74 92 A P T 3 S+ 0 0 104 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.634 105.9 46.6 -50.3 -20.2 28.1 -15.0 17.7 75 93 A S T 3 S+ 0 0 68 8,-0.1 2,-0.2 2,-0.1 7,-0.1 0.086 76.1 140.1-112.2 19.8 24.7 -16.4 19.0 76 94 A Y < - 0 0 53 -3,-2.6 2,-0.6 9,-0.1 7,-0.2 -0.493 36.9-158.8 -63.5 129.6 22.4 -13.8 17.5 77 95 A N B >> -R 82 0E 60 5,-2.0 4,-3.6 -2,-0.2 5,-0.5 -0.931 9.8-161.6-116.6 108.7 19.3 -15.5 16.2 78 96 A S T 45S+ 0 0 70 -2,-0.6 183,-0.3 1,-0.2 -1,-0.1 0.663 92.1 50.9 -61.1 -18.0 17.4 -13.4 13.6 79 97 A N T 45S+ 0 0 144 181,-0.1 -1,-0.2 1,-0.1 -3,-0.0 0.837 123.2 26.3 -88.1 -39.7 14.4 -15.5 14.1 80 98 A T T 45S- 0 0 65 -3,-0.3 -2,-0.2 2,-0.1 77,-0.1 0.685 93.3-134.3 -95.5 -22.7 14.2 -15.3 17.9 81 99 A L T ><5 + 0 0 14 -4,-3.6 3,-0.8 1,-0.3 2,-0.2 0.593 51.9 153.2 74.2 15.2 16.0 -12.0 18.3 82 100 A N B 3 < +R 77 0E 32 -5,-0.5 -5,-2.0 1,-0.3 -1,-0.3 -0.547 63.2 16.7 -77.5 137.5 18.0 -13.6 21.1 83 101 A N T 3 S+ 0 0 18 -2,-0.2 2,-2.2 -7,-0.2 -10,-0.3 0.871 77.4 174.7 66.4 41.0 21.5 -12.1 21.7 84 102 A D < + 0 0 1 -3,-0.8 2,-0.3 75,-0.2 -1,-0.2 -0.508 33.3 117.2 -80.2 75.3 20.5 -9.0 19.7 85 103 A I - 0 0 0 -2,-2.2 -12,-2.2 -47,-0.3 2,-0.3 -0.995 36.9-180.0-146.6 142.9 23.7 -7.1 20.4 86 104 A M E -NP 37 72C 0 -49,-2.2 -49,-2.4 -2,-0.3 2,-0.4 -0.992 16.4-144.5-144.5 145.8 26.6 -5.8 18.3 87 105 A L E -NP 36 71C 0 -16,-2.9 -16,-3.1 -2,-0.3 2,-0.4 -0.913 12.5-160.7-113.5 138.3 29.8 -4.0 18.9 88 106 A I E -NP 35 70C 0 -53,-2.9 -53,-2.4 -2,-0.4 2,-0.5 -0.986 5.5-151.4-122.9 127.5 31.2 -1.4 16.5 89 107 A K E -NP 34 69C 40 -20,-3.3 -21,-3.3 -2,-0.4 -20,-1.3 -0.839 17.7-133.3 -97.8 131.6 34.8 -0.2 16.5 90 108 A L E - P 0 67C 0 -57,-2.4 -23,-0.2 -2,-0.5 -24,-0.1 -0.635 13.1-128.2 -82.3 144.3 35.5 3.3 15.3 91 109 A K S S+ 0 0 137 -25,-3.2 2,-0.3 -2,-0.3 -1,-0.1 0.860 97.0 14.6 -59.1 -35.9 38.3 3.9 12.8 92 110 A S S S- 0 0 66 -26,-0.3 2,-0.2 -60,-0.1 -1,-0.1 -0.944 96.6 -92.3-137.6 155.3 39.6 6.6 15.1 93 111 A A - 0 0 54 -2,-0.3 -60,-0.2 1,-0.1 -61,-0.1 -0.474 41.6-115.8 -71.0 138.1 38.9 7.4 18.8 94 112 A A - 0 0 8 -62,-3.6 2,-0.8 -2,-0.2 -1,-0.1 -0.349 24.6-116.6 -68.8 151.7 36.2 9.9 19.5 95 113 A S - 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