==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE (SERINE PROTEINASE) 16-SEP-87 1NTP . COMPND 2 MOLECULE: BETA-TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR A.A.KOSSIAKOFF . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9400.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 142 63.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 73 32.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.9 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 1.8 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 . 16 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 16 7.2 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 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 1 2 6 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 0 0 0 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 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 2 0, 0.0 2,-0.4 0, 0.0 171,-0.2 0.000 360.0 360.0 360.0 119.0 35.4 20.5 18.8 2 17 A V B +A 171 0A 8 169,-3.4 169,-1.2 1,-0.2 123,-0.1 -0.801 360.0 10.4-100.9 141.4 37.7 19.8 16.0 3 18 A G S S+ 0 0 46 121,-0.6 -1,-0.2 -2,-0.4 2,-0.1 0.740 102.0 121.7 69.3 19.2 39.3 22.7 14.0 4 19 A G - 0 0 30 -3,-0.2 2,-0.3 167,-0.1 134,-0.2 -0.124 56.3-115.1-101.0-175.0 38.2 25.3 16.7 5 20 A Y E -B 137 0B 99 132,-3.0 132,-3.6 -3,-0.1 2,-0.6 -0.846 34.4 -89.7-125.8 163.9 39.9 27.9 18.9 6 21 A T E -B 136 0B 69 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.627 37.5-151.7 -73.6 121.1 40.4 28.4 22.7 7 22 A a - 0 0 19 128,-1.6 -1,-0.2 -2,-0.6 129,-0.1 0.909 36.5-111.2 -62.7 -42.4 37.4 30.5 23.5 8 23 A G > - 0 0 25 127,-0.5 3,-1.9 -3,-0.1 4,-0.3 -0.011 47.0 -55.8 109.5 141.2 39.0 32.3 26.5 9 24 A A T 3 S- 0 0 39 1,-0.2 44,-0.1 2,-0.1 43,-0.0 -0.128 117.6 -12.9 -54.1 119.8 38.1 31.9 30.2 10 25 A N T 3 S+ 0 0 16 42,-0.3 -1,-0.2 2,-0.1 43,-0.1 0.641 92.7 125.0 66.7 19.3 34.4 32.6 30.9 11 26 A T S < S+ 0 0 82 -3,-1.9 -1,-0.1 1,-0.3 -2,-0.1 0.541 73.9 51.1 -84.3 -4.1 33.7 34.2 27.5 12 27 A V S > S+ 0 0 7 -4,-0.3 3,-1.9 87,-0.1 -1,-0.3 -0.710 75.1 174.5-123.5 76.7 30.9 31.7 26.9 13 28 A P T 3 S+ 0 0 31 0, 0.0 88,-1.4 0, 0.0 38,-0.2 0.640 71.4 55.1 -71.3 -16.9 29.1 32.4 30.2 14 29 A Y T 3 S+ 0 0 23 86,-0.2 15,-2.6 88,-0.1 2,-0.3 0.398 81.8 110.5 -89.2 -10.4 26.0 30.2 29.6 15 30 A Q E < -J 28 0C 7 -3,-1.9 36,-0.6 13,-0.2 2,-0.4 -0.542 48.7-172.9 -68.6 131.1 28.1 27.1 28.8 16 31 A V E -JK 27 50C 0 11,-3.2 11,-2.2 -2,-0.3 2,-0.4 -0.956 18.4-138.2-125.0 155.2 27.8 24.4 31.5 17 32 A S E -JK 26 49C 0 32,-3.2 32,-3.2 -2,-0.4 2,-0.6 -0.901 10.8-144.4-106.9 131.4 29.6 21.1 32.2 18 33 A L E -JK 25 48C 0 7,-3.1 6,-3.0 -2,-0.4 7,-1.0 -0.890 23.5-170.8 -95.8 122.3 27.6 18.0 33.3 19 34 A N E +JK 23 47C 22 28,-2.8 28,-2.5 -2,-0.6 4,-0.2 -0.935 28.3 170.0-115.3 126.4 29.8 16.0 35.8 20 37 A S S S- 0 0 30 2,-2.6 26,-0.1 -2,-0.5 3,-0.1 -0.523 97.0 -49.1-122.3 53.6 29.1 12.5 37.1 21 38 A G S S+ 0 0 68 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.192 142.3 30.4 99.2 -20.0 32.6 12.2 38.6 22 39 A Y S S- 0 0 132 -4,-0.1 -2,-2.6 0, 0.0 2,-0.4 -0.942 104.0 -86.5-158.9 157.2 34.1 13.4 35.3 23 40 A H E +J 19 0C 30 -2,-0.3 -4,-0.3 -4,-0.2 3,-0.1 -0.611 49.5 158.6 -71.3 132.4 32.6 15.7 32.6 24 41 A F E + 0 0 32 -6,-3.0 2,-0.3 -2,-0.4 151,-0.2 0.627 58.1 15.0-127.7 -14.7 30.5 13.8 30.1 25 42 A b E -J 18 0C 7 -7,-1.0 -7,-3.1 151,-0.1 -1,-0.3 -0.940 63.0-127.5-154.3 161.5 28.2 16.4 28.4 26 43 A G E +J 17 0C 0 151,-3.5 12,-0.4 -2,-0.3 2,-0.3 -0.654 26.8 179.4-103.2 166.1 27.8 20.0 27.9 27 44 A G E -J 16 0C 0 -11,-2.2 -11,-3.2 -2,-0.3 2,-0.4 -0.927 23.0-119.2-155.6 175.8 24.7 22.1 28.6 28 45 A S E -JL 15 36C 0 8,-2.4 8,-2.8 -2,-0.3 2,-0.6 -0.980 19.1-130.2-123.5 139.1 23.4 25.6 28.4 29 46 A L E + L 0 35C 0 -15,-2.6 74,-2.5 -2,-0.4 6,-0.2 -0.681 27.6 172.1 -84.7 123.4 22.1 27.7 31.3 30 47 A I E - 0 0 18 4,-2.6 2,-0.3 -2,-0.6 75,-0.2 0.650 65.7 -7.5-109.4 -11.9 18.8 29.3 30.3 31 48 A D E > S- L 0 34C 49 3,-1.3 3,-0.9 70,-0.1 -1,-0.3 -0.948 89.7 -72.7-164.0-179.7 17.9 30.7 33.7 32 49 A S T 3 S+ 0 0 47 -2,-0.3 62,-3.7 1,-0.2 60,-0.1 0.738 129.0 17.2 -53.1 -29.2 18.9 30.8 37.4 33 50 A Q T 3 S+ 0 0 69 60,-0.2 57,-2.6 1,-0.1 2,-0.4 0.276 110.3 79.3-132.8 13.7 17.8 27.2 38.0 34 51 A W E < -LM 31 89C 6 -3,-0.9 -4,-2.6 55,-0.2 -3,-1.3 -0.986 45.9-175.2-136.8 132.8 17.3 25.5 34.6 35 52 A V E -LM 29 88C 0 53,-3.0 53,-3.1 -2,-0.4 2,-0.4 -0.942 13.3-148.1-122.7 144.2 19.8 23.9 32.1 36 53 A V E +LM 28 87C 0 -8,-2.8 -8,-2.4 -2,-0.4 2,-0.2 -0.920 29.9 148.0-115.3 137.7 19.1 22.5 28.7 37 54 A S E - M 0 86C 0 49,-3.3 49,-2.3 -2,-0.4 2,-0.5 -0.740 50.4 -64.7-143.3-158.6 21.0 19.6 27.3 38 55 A A > - 0 0 0 -12,-0.4 3,-2.1 47,-0.3 47,-0.2 -0.843 34.4-137.6-102.3 134.7 20.7 16.6 25.0 39 56 A A G > S+ 0 0 2 -2,-0.5 3,-1.9 1,-0.3 -1,-0.1 0.813 104.9 63.9 -62.0 -33.4 18.4 13.8 26.2 40 57 A H G 3 S+ 0 0 69 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.591 93.8 63.5 -68.8 -9.6 20.9 11.2 25.1 41 58 A b G < S+ 0 0 6 -3,-2.1 -1,-0.3 -15,-0.0 -2,-0.2 0.306 80.0 132.9 -86.1 6.9 23.2 12.8 27.8 42 59 A Y < + 0 0 120 -3,-1.9 2,-0.3 -4,-0.1 -3,-0.0 -0.460 21.8 147.1 -69.6 138.5 20.7 11.6 30.5 43 60 A K - 0 0 60 -2,-0.1 3,-0.3 0, 0.0 2,-0.2 -0.925 49.6-103.3-161.8 159.4 21.9 9.9 33.6 44 61 A S S S+ 0 0 97 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.498 98.1 32.2 -79.4 140.6 20.9 9.6 37.3 45 62 A G S S+ 0 0 71 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.967 73.6 171.2 83.9 39.8 23.2 11.7 39.6 46 63 A I - 0 0 7 -3,-0.3 21,-2.0 21,-0.1 2,-0.5 -0.696 21.4-160.4 -93.3 143.6 24.4 14.7 37.8 47 64 A Q E -KN 19 66C 67 -28,-2.5 -28,-2.8 -2,-0.4 2,-0.5 -0.979 17.6-139.4-114.4 133.9 26.2 17.7 39.1 48 65 A V E -KN 18 65C 0 17,-3.6 17,-3.5 -2,-0.5 2,-0.5 -0.823 11.9-157.0 -94.9 124.7 26.1 20.9 37.1 49 65AA R E -KN 17 64C 61 -32,-3.2 -32,-3.2 -2,-0.5 2,-0.3 -0.967 13.9-176.5-112.8 119.1 29.3 22.8 36.8 50 66 A L E +KN 16 63C 2 13,-3.0 13,-2.8 -2,-0.5 -34,-0.1 -0.821 62.3 27.1-113.1 147.7 29.0 26.6 36.0 51 69 A G S S+ 0 0 3 -36,-0.6 2,-0.3 -2,-0.3 10,-0.2 0.710 84.7 154.4 70.3 24.7 31.7 29.1 35.4 52 70 A E + 0 0 8 -37,-0.4 -42,-0.3 -3,-0.2 -1,-0.2 -0.611 19.6 149.7 -88.5 142.1 34.2 26.5 34.2 53 71 A D S S+ 0 0 14 1,-0.4 2,-0.9 4,-0.3 -1,-0.2 0.214 82.6 31.4-122.1 -83.1 37.1 27.0 31.8 54 72 A N S > S- 0 0 44 1,-0.2 3,-0.9 80,-0.2 -1,-0.4 -0.682 74.1-162.2 -80.2 116.3 39.7 24.5 32.8 55 73 A I T 3 S+ 0 0 23 78,-2.3 -1,-0.2 -2,-0.9 79,-0.1 0.367 86.6 54.0 -81.2 2.5 37.5 21.6 34.1 56 74 A N T 3 S+ 0 0 136 77,-0.1 2,-0.4 1,-0.1 -1,-0.2 0.309 106.3 58.4-113.1 3.1 40.5 19.9 36.0 57 75 A V S < S- 0 0 73 -3,-0.9 2,-0.7 76,-0.1 -4,-0.3 -0.999 76.3-129.9-141.4 140.8 41.4 23.1 38.0 58 76 A V + 0 0 118 -2,-0.4 -3,-0.1 1,-0.1 -6,-0.1 -0.877 32.1 170.7 -89.5 110.1 39.6 25.3 40.4 59 77 A E - 0 0 77 -2,-0.7 -1,-0.1 -5,-0.2 -7,-0.0 0.400 53.9 -98.5-105.9 -11.2 40.3 28.7 39.0 60 78 A G S S+ 0 0 61 -9,-0.0 -2,-0.1 0, 0.0 -9,-0.0 0.451 104.2 77.1 110.1 -2.6 37.9 30.8 41.2 61 79 A N + 0 0 69 -10,-0.2 2,-0.1 38,-0.0 -9,-0.1 0.442 63.8 120.6-119.2 9.3 34.8 31.3 39.2 62 80 A E - 0 0 34 -13,-0.1 2,-0.4 2,-0.0 -11,-0.2 -0.292 39.8-166.8 -70.8 150.0 33.0 27.9 39.4 63 81 A Q E -N 50 0C 41 -13,-2.8 -13,-3.0 -2,-0.1 2,-0.7 -0.980 9.4-163.2-128.7 120.8 29.6 27.2 40.9 64 82 A F E +N 49 0C 71 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.930 16.5 171.7-108.1 115.7 28.9 23.5 41.4 65 83 A I E -N 48 0C 10 -17,-3.5 -17,-3.6 -2,-0.7 2,-0.2 -0.970 27.6-129.4-130.0 135.2 25.3 22.7 41.9 66 84 A S E -N 47 0C 66 -2,-0.4 25,-3.4 -19,-0.3 2,-0.4 -0.563 28.3-113.4 -78.4 146.3 23.5 19.3 42.1 67 85 A A E -O 90 0C 27 -21,-2.0 23,-0.3 23,-0.3 3,-0.1 -0.599 21.9-168.7 -75.6 129.0 20.4 18.5 39.8 68 86 A S E S- 0 0 59 21,-3.0 2,-0.3 1,-0.4 22,-0.2 0.828 72.5 -0.4 -90.3 -35.2 17.2 18.1 41.7 69 87 A K E -O 89 0C 93 20,-1.1 20,-3.6 2,-0.0 -1,-0.4 -0.983 58.3-154.6-156.0 151.8 15.3 16.7 38.7 70 88 A S E -O 88 0C 39 -2,-0.3 2,-0.4 18,-0.2 18,-0.2 -0.930 7.8-163.7-121.3 143.6 15.8 15.9 35.0 71 89 A I E -O 87 0C 34 16,-2.9 16,-2.7 -2,-0.3 2,-0.2 -0.931 6.5-155.5-139.0 107.2 13.1 15.8 32.3 72 90 A V E -O 86 0C 50 -2,-0.4 14,-0.2 14,-0.2 12,-0.1 -0.551 41.5 -89.2 -79.9 146.3 13.7 14.1 29.0 73 91 A H > - 0 0 22 12,-1.8 3,-2.6 10,-0.3 -1,-0.1 -0.291 38.4-124.3 -56.4 131.3 11.7 15.2 26.2 74 92 A P T 3 S+ 0 0 100 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.730 108.5 38.9 -47.5 -31.9 8.4 13.1 26.1 75 93 A S T 3 S+ 0 0 67 8,-0.1 2,-0.2 2,-0.1 -2,-0.1 -0.069 80.0 146.4-113.0 19.2 8.9 11.9 22.6 76 94 A Y < - 0 0 57 -3,-2.6 2,-0.6 9,-0.1 7,-0.2 -0.491 32.0-160.5 -57.8 130.1 12.7 11.4 22.7 77 95 A D B >> -P 82 0D 57 5,-2.8 4,-2.0 -2,-0.2 5,-0.6 -0.921 8.3-168.3-119.2 109.9 13.7 8.5 20.4 78 96 A S T 45S+ 0 0 76 -2,-0.6 -1,-0.1 1,-0.2 5,-0.0 0.576 83.0 57.0 -77.5 -12.1 17.0 7.2 21.3 79 97 A N T 45S+ 0 0 171 3,-0.1 -1,-0.2 1,-0.1 -2,-0.0 0.834 125.5 19.8 -83.5 -38.0 17.4 5.0 18.1 80 98 A T T 45S- 0 0 75 -3,-0.2 -2,-0.2 2,-0.1 -1,-0.1 0.537 100.1-130.1-104.4 -8.9 16.9 7.8 15.6 81 99 A L T ><5 + 0 0 34 -4,-2.0 3,-1.0 1,-0.2 2,-0.2 0.703 48.2 158.3 66.6 22.7 17.8 10.7 18.1 82 100 A N B 3 < +P 77 0D 46 -5,-0.6 -5,-2.8 1,-0.3 -1,-0.2 -0.642 68.0 17.2 -73.8 141.9 14.6 12.8 17.3 83 101 A N T 3 S+ 0 0 20 -2,-0.2 2,-2.1 -7,-0.2 -10,-0.3 0.790 78.0 176.2 58.6 44.0 13.8 15.2 20.0 84 102 A D < + 0 0 0 -3,-1.0 2,-0.3 75,-0.1 123,-0.2 -0.450 37.2 110.9 -75.4 75.8 17.3 14.9 21.6 85 103 A I + 0 0 0 -2,-2.1 -12,-1.8 -47,-0.2 2,-0.3 -0.955 38.1 175.3-153.9 139.2 16.6 17.5 24.3 86 104 A M E -MO 37 72C 0 -49,-2.3 -49,-3.3 -2,-0.3 2,-0.4 -0.975 20.5-132.1-145.1 160.2 16.3 17.5 28.0 87 105 A L E -MO 36 71C 0 -16,-2.7 -16,-2.9 -2,-0.3 2,-0.5 -0.903 12.8-164.3-115.9 139.0 15.9 19.9 31.0 88 106 A I E -MO 35 70C 0 -53,-3.1 -53,-3.0 -2,-0.4 2,-0.4 -0.988 7.6-152.6-123.3 126.0 17.7 19.9 34.2 89 107 A K E -MO 34 69C 35 -20,-3.6 -21,-3.0 -2,-0.5 -20,-1.1 -0.836 18.7-129.5 -96.2 141.8 16.6 21.7 37.3 90 108 A L E - 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