==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 10-MAY-99 1QCP . COMPND 2 MOLECULE: PROTEIN (BETA-TRYPSIN PROTEIN); . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR R.RECACHA,M.CARSON,M.J.COSTANZO,B.MARYANOFF,D.CHATTOPADHYAY . 224 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9017.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 136 60.7 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 . 72 32.1 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 . 14 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 19 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 14 6.2 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 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 . 4 1 3 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 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 3 0, 0.0 2,-0.5 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 126.4 51.6 14.0 48.4 2 17 A V B +A 171 0A 11 169,-3.0 169,-2.0 1,-0.2 123,-0.1 -0.896 360.0 5.8-106.6 129.9 53.9 13.9 51.5 3 18 A G S S+ 0 0 43 121,-0.6 -1,-0.2 -2,-0.5 2,-0.1 0.714 103.1 117.5 75.7 20.5 55.5 10.6 52.6 4 19 A G - 0 0 36 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.101 57.6-113.7-101.0-157.8 54.3 8.7 49.5 5 20 A Y E -B 137 0B 113 132,-2.8 132,-3.7 -3,-0.1 2,-0.4 -0.939 33.9 -85.3-140.4 161.2 56.0 7.0 46.6 6 21 A T E -B 136 0B 75 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.544 35.6-152.2 -68.7 121.4 56.4 7.4 42.8 7 22 A a - 0 0 17 128,-2.2 -1,-0.2 -2,-0.4 129,-0.1 0.936 35.4-117.3 -60.0 -51.5 53.4 5.7 41.3 8 23 A G > - 0 0 27 127,-0.5 3,-1.8 -3,-0.1 4,-0.3 0.095 48.9 -45.9 113.4 132.2 55.1 4.8 38.0 9 24 A A T 3 S- 0 0 61 1,-0.3 44,-0.1 2,-0.1 43,-0.0 0.073 122.1 -19.7 -31.4 110.2 54.2 5.9 34.5 10 25 A N T 3 S+ 0 0 32 42,-0.3 -1,-0.3 2,-0.1 43,-0.1 0.820 86.4 135.9 53.4 42.6 50.5 5.6 34.1 11 26 A T S < S+ 0 0 85 -3,-1.8 -2,-0.1 1,-0.3 -1,-0.1 0.495 78.4 48.8 -90.6 -5.4 49.8 3.1 36.9 12 27 A V S > S+ 0 0 7 -4,-0.3 3,-1.5 87,-0.1 -1,-0.3 -0.705 71.9 172.0-130.9 73.6 46.8 5.4 37.8 13 28 A P T 3 S+ 0 0 29 0, 0.0 88,-1.3 0, 0.0 38,-0.4 0.608 74.1 58.0 -62.8 -14.6 45.2 5.8 34.4 14 29 A Y T 3 S+ 0 0 23 86,-0.2 15,-2.4 88,-0.1 2,-0.3 0.566 82.0 104.6 -92.3 -11.3 42.1 7.6 35.8 15 30 A Q E < -J 28 0C 4 -3,-1.5 37,-0.4 13,-0.2 36,-0.4 -0.556 50.5-177.6 -74.1 128.5 44.2 10.4 37.3 16 31 A V E -J 27 0C 2 11,-2.4 11,-1.3 -2,-0.3 2,-0.5 -0.851 21.4-134.4-124.5 161.5 44.0 13.6 35.4 17 32 A S E -JK 26 49C 0 32,-2.1 32,-2.0 -2,-0.3 2,-0.5 -0.973 14.8-139.6-117.9 127.7 45.7 17.0 35.8 18 33 A L E -JK 25 48C 0 7,-3.1 6,-2.2 -2,-0.5 7,-0.9 -0.759 26.6-167.6 -85.7 127.2 43.6 20.2 35.4 19 34 A N E +JK 23 47C 20 28,-2.7 28,-2.2 -2,-0.5 4,-0.2 -0.971 31.3 165.7-128.0 126.6 45.6 22.8 33.5 20 37 A S S S- 0 0 27 2,-2.0 3,-0.1 -2,-0.4 26,-0.1 -0.354 97.8 -47.1-126.1 47.2 45.1 26.5 33.0 21 38 A G S S+ 0 0 71 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.247 140.2 27.9 103.1 -8.0 48.6 27.2 31.7 22 39 A Y S S- 0 0 130 -4,-0.0 -2,-2.0 0, 0.0 2,-0.2 -0.931 102.3 -81.2-171.6 156.7 50.0 25.2 34.6 23 40 A H E +J 19 0C 38 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.522 51.7 157.3 -70.1 133.4 48.8 22.3 36.7 24 41 A F E + 0 0 19 -6,-2.2 2,-0.3 1,-0.4 151,-0.2 0.524 59.0 7.4-132.4 -16.5 46.6 23.5 39.5 25 42 A b E -J 18 0C 0 -7,-0.9 -7,-3.1 151,-0.1 -1,-0.4 -0.987 63.6-119.5-162.0 161.8 44.4 20.6 40.6 26 43 A G E -J 17 0C 1 151,-3.7 12,-0.4 -2,-0.3 2,-0.3 -0.443 29.1-178.6 -98.0 176.6 43.9 16.9 40.1 27 44 A G E -J 16 0C 0 -11,-1.3 -11,-2.4 -2,-0.2 2,-0.4 -0.973 22.0-121.1-165.7 169.3 40.8 15.1 38.8 28 45 A S E -JL 15 36C 1 8,-2.7 8,-3.3 -2,-0.3 2,-0.6 -0.988 17.4-135.1-128.5 130.8 39.3 11.7 38.1 29 46 A L E + L 0 35C 0 -15,-2.4 74,-2.6 -2,-0.4 6,-0.2 -0.715 23.9 174.4 -82.5 121.3 38.1 10.4 34.8 30 47 A I E - 0 0 21 4,-2.3 2,-0.3 -2,-0.6 5,-0.2 0.558 67.7 -13.8-103.7 -11.4 34.7 8.6 35.3 31 48 A N E > S- L 0 34C 49 3,-1.2 3,-1.0 70,-0.1 -1,-0.4 -0.949 88.8 -71.1-175.0 169.8 34.0 8.0 31.6 32 49 A S T 3 S+ 0 0 33 -2,-0.3 62,-3.6 1,-0.2 60,-0.1 0.694 129.1 24.4 -46.4 -26.9 35.2 9.0 28.1 33 50 A Q T 3 S+ 0 0 82 60,-0.2 57,-2.9 1,-0.1 2,-0.4 0.457 111.3 71.3-122.3 -0.6 33.7 12.5 28.4 34 51 A W E < -LM 31 89C 5 -3,-1.0 -4,-2.3 55,-0.2 -3,-1.2 -0.948 47.0-173.6-128.5 143.3 33.5 13.3 32.1 35 52 A V E -LM 29 88C 0 53,-2.0 53,-2.5 -2,-0.4 2,-0.4 -0.962 14.6-145.8-127.9 142.4 35.9 14.1 35.0 36 53 A V E +LM 28 87C 0 -8,-3.3 -8,-2.7 -2,-0.4 2,-0.2 -0.923 32.4 147.0-110.8 134.6 35.2 14.6 38.7 37 54 A S E - M 0 86C 0 49,-2.4 49,-2.5 -2,-0.4 2,-0.3 -0.774 50.0 -65.3-145.9-170.0 37.2 17.1 40.7 38 55 A A > - 0 0 0 -12,-0.4 3,-1.5 47,-0.3 47,-0.3 -0.677 32.6-135.8 -89.5 141.5 36.8 19.4 43.7 39 56 A A G > S+ 0 0 3 -2,-0.3 3,-1.8 1,-0.3 -1,-0.1 0.822 105.7 62.8 -64.1 -31.2 34.4 22.4 43.4 40 57 A H G 3 S+ 0 0 30 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.611 94.9 63.3 -71.1 -7.6 37.1 24.6 45.0 41 58 A b G < S+ 0 0 3 -3,-1.5 -1,-0.3 -15,-0.0 -2,-0.2 0.491 78.7 129.7 -91.2 -4.7 39.2 23.8 42.0 42 59 A Y < + 0 0 122 -3,-1.8 2,-0.3 -4,-0.2 -3,-0.0 -0.134 21.9 135.3 -55.3 144.7 36.7 25.5 39.7 43 60 A K - 0 0 53 3,-0.0 3,-0.3 0, 0.0 2,-0.1 -0.898 49.9 -97.8-179.6 156.5 37.9 28.1 37.2 44 61 A S S S+ 0 0 97 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.401 96.4 39.8 -83.4 164.1 37.4 29.1 33.5 45 62 A G S S+ 0 0 70 1,-0.2 2,-0.4 22,-0.1 -1,-0.2 0.889 76.6 172.0 66.8 41.0 39.7 28.1 30.7 46 63 A I - 0 0 10 -3,-0.3 21,-2.3 21,-0.1 2,-0.5 -0.679 18.2-167.1 -88.4 132.6 40.3 24.6 32.0 47 64 A Q E -KN 19 66C 50 -28,-2.2 -28,-2.7 -2,-0.4 2,-0.4 -0.983 15.5-141.1-117.9 124.7 42.2 22.1 29.9 48 65 A V E -KN 18 65C 0 17,-3.2 17,-2.8 -2,-0.5 2,-0.5 -0.696 12.1-158.7 -87.0 135.4 42.1 18.5 31.0 49 66 A R E -KN 17 64C 44 -32,-2.0 -32,-2.1 -2,-0.4 3,-0.3 -0.945 12.7-176.9-121.2 113.3 45.3 16.5 30.7 50 67 A L E + N 0 63C 2 13,-3.0 13,-2.1 -2,-0.5 -34,-0.1 -0.624 59.6 30.2-104.7 164.3 45.0 12.7 30.6 51 69 A G S S+ 0 0 4 -36,-0.4 2,-0.3 -38,-0.4 10,-0.3 0.786 83.6 156.5 60.3 31.0 47.6 9.9 30.5 52 70 A E + 0 0 9 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.632 21.8 152.6 -92.7 144.9 50.1 12.1 32.3 53 71 A D S S+ 0 0 18 1,-0.4 2,-0.8 4,-0.3 -1,-0.2 0.393 80.8 28.6-125.2 -81.7 53.1 10.9 34.3 54 72 A N S > S- 0 0 30 3,-0.2 3,-1.1 80,-0.2 -1,-0.4 -0.768 73.5-160.7 -84.2 113.7 55.7 13.7 34.3 55 73 A I T 3 S+ 0 0 28 78,-2.5 -1,-0.1 -2,-0.8 79,-0.1 0.472 87.4 53.1 -77.1 0.2 53.6 16.8 33.8 56 74 A N T 3 S+ 0 0 120 77,-0.3 2,-0.4 1,-0.1 -1,-0.2 0.346 105.7 58.8-113.0 3.5 56.5 18.9 32.6 57 75 A V S < S- 0 0 73 -3,-1.1 2,-0.8 76,-0.2 -4,-0.3 -0.996 76.5-131.2-138.0 131.7 57.5 16.4 29.8 58 76 A V + 0 0 112 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.1 -0.715 30.8 171.9 -80.7 109.7 55.6 15.1 26.8 59 77 A E - 0 0 93 -2,-0.8 -1,-0.2 -5,-0.2 -7,-0.0 0.563 52.8-100.8 -97.5 -11.4 56.2 11.4 27.0 60 78 A G S S+ 0 0 59 -9,-0.0 -2,-0.1 0, 0.0 -9,-0.0 0.276 104.7 76.2 113.4 -12.1 53.8 10.2 24.3 61 79 A N + 0 0 62 -10,-0.3 2,-0.1 38,-0.0 -9,-0.1 0.379 65.9 113.5-112.6 4.6 50.7 9.0 26.1 62 80 A E - 0 0 31 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.443 45.4-161.6 -81.2 150.7 49.1 12.3 27.1 63 81 A Q E -N 50 0C 41 -13,-2.1 -13,-3.0 -2,-0.1 2,-0.7 -0.988 4.3-160.2-130.9 118.3 45.8 13.6 25.8 64 82 A F E +N 49 0C 80 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.897 17.5 172.6-104.6 113.8 45.0 17.3 26.2 65 83 A I E -N 48 0C 14 -17,-2.8 -17,-3.2 -2,-0.7 2,-0.1 -0.979 28.0-128.6-126.7 129.9 41.3 18.1 25.9 66 84 A S E -N 47 0C 56 -2,-0.4 25,-3.3 -19,-0.3 26,-0.3 -0.406 28.9-114.6 -70.9 147.5 39.6 21.4 26.6 67 85 A A E -O 90 0C 17 -21,-2.3 23,-0.3 23,-0.2 -22,-0.1 -0.665 21.9-167.8 -84.1 137.8 36.6 21.4 28.9 68 86 A S E S+ 0 0 59 21,-3.0 2,-0.3 1,-0.3 22,-0.2 0.769 71.3 4.0 -93.9 -31.9 33.3 22.3 27.3 69 87 A K E -O 89 0C 71 20,-1.1 20,-2.8 2,-0.0 2,-0.4 -0.997 57.2-153.9-154.8 152.8 31.4 22.8 30.5 70 88 A S E -O 88 0C 41 -2,-0.3 2,-0.4 18,-0.2 18,-0.2 -0.985 6.8-168.2-129.0 138.4 31.8 22.8 34.3 71 89 A I E -O 87 0C 35 16,-2.9 16,-2.7 -2,-0.4 2,-0.2 -0.920 5.3-161.6-133.0 107.9 29.2 22.1 36.9 72 90 A V E -O 86 0C 48 -2,-0.4 14,-0.2 14,-0.2 12,-0.1 -0.613 43.3 -87.2 -83.4 145.7 29.9 22.9 40.6 73 91 A H > - 0 0 24 12,-2.1 3,-1.9 10,-0.3 -1,-0.1 -0.259 35.6-124.6 -53.0 136.2 27.6 21.1 43.1 74 92 A P T 3 S+ 0 0 99 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.755 109.7 41.1 -55.4 -27.5 24.4 23.1 43.7 75 93 A S T 3 S+ 0 0 72 8,-0.1 2,-0.1 2,-0.1 -2,-0.1 0.193 79.9 141.7-108.9 16.6 25.0 23.2 47.4 76 94 A Y < - 0 0 56 -3,-1.9 2,-0.6 9,-0.1 7,-0.2 -0.371 34.8-160.0 -61.1 130.7 28.8 23.8 47.4 77 95 A N B >> -P 82 0D 65 5,-2.2 4,-2.6 1,-0.1 5,-0.6 -0.948 8.4-164.9-117.3 110.0 29.8 26.2 50.2 78 96 A S T 45S+ 0 0 81 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.741 86.9 57.0 -65.6 -24.8 33.2 27.8 49.6 79 97 A N T 45S+ 0 0 147 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.936 125.0 18.8 -72.3 -46.5 33.5 28.9 53.2 80 98 A T T 45S- 0 0 74 2,-0.1 -2,-0.2 -3,-0.1 -1,-0.1 0.575 96.9-129.5 -99.1 -14.4 33.1 25.5 54.8 81 99 A L T ><5 + 0 0 14 -4,-2.6 3,-0.9 1,-0.2 -3,-0.2 0.678 49.0 161.9 69.9 19.3 34.0 23.4 51.7 82 100 A N B 3 < +P 77 0D 37 -5,-0.6 -5,-2.2 1,-0.3 -1,-0.2 -0.510 66.5 15.9 -70.1 138.3 30.8 21.4 52.2 83 101 A N T 3 S+ 0 0 16 -7,-0.2 2,-2.1 1,-0.2 -10,-0.3 0.900 81.2 179.8 62.7 43.7 29.8 19.5 49.0 84 102 A D < + 0 0 0 -3,-0.9 2,-0.3 75,-0.2 123,-0.2 -0.486 35.7 109.4 -78.6 75.0 33.3 20.1 47.5 85 103 A I + 0 0 0 -2,-2.1 -12,-2.1 -47,-0.3 2,-0.3 -0.994 37.7 176.4-149.1 146.5 32.7 18.3 44.2 86 104 A M E -MO 37 72C 0 -49,-2.5 -49,-2.4 -2,-0.3 2,-0.4 -0.989 21.5-132.5-150.3 154.6 32.3 19.4 40.6 87 105 A L E -MO 36 71C 0 -16,-2.7 -16,-2.9 -2,-0.3 2,-0.4 -0.876 14.8-162.9-110.9 143.7 31.9 17.8 37.2 88 106 A I E -MO 35 70C 0 -53,-2.5 -53,-2.0 -2,-0.4 2,-0.4 -0.979 8.3-149.3-128.9 119.2 33.9 18.7 34.1 89 107 A K E -MO 34 69C 47 -20,-2.8 -21,-3.0 -2,-0.4 -20,-1.1 -0.745 16.9-128.0 -92.7 134.1 32.8 17.8 30.6 90 108 A L E - 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