==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SERINE PROTEASE 10-OCT-97 1XUI . COMPND 2 MOLECULE: TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR B.A.KATZ,J.M.CLARK,J.S.FINER-MOORE,T.E.JENKINS,C.R.JOHNSON,M . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9316.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 135 60.5 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 . 70 31.4 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 . 3 1.3 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 . 15 6.7 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 . 14 6.3 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 . 3 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 2 0, 0.0 2,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 124.7 51.8 14.4 49.1 2 17 A V B +A 171 0A 10 169,-3.0 169,-1.7 1,-0.2 123,-0.1 -0.885 360.0 4.5-100.2 129.2 54.1 14.5 52.2 3 18 A G S S+ 0 0 52 121,-0.5 -1,-0.2 -2,-0.4 2,-0.1 0.725 102.4 116.7 74.5 25.7 55.8 11.2 53.2 4 19 A G - 0 0 33 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.144 57.6-118.4-103.0-158.1 54.6 9.2 50.2 5 20 A Y E -B 137 0B 93 132,-2.4 132,-2.9 -2,-0.1 2,-0.4 -0.913 35.2 -77.9-141.9 167.2 56.5 7.5 47.3 6 21 A T E -B 136 0B 78 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.575 37.8-149.0 -67.6 123.4 56.7 7.8 43.6 7 22 A a - 0 0 16 128,-1.8 -1,-0.2 -2,-0.4 2,-0.1 0.913 36.6-112.2 -61.9 -45.2 53.7 6.1 42.1 8 23 A G > - 0 0 26 127,-0.4 3,-2.0 -3,-0.0 4,-0.4 -0.054 48.5 -59.2 107.5 133.6 55.3 4.9 38.9 9 24 A A T 3 S- 0 0 48 1,-0.3 44,-0.1 -2,-0.1 43,-0.0 -0.254 117.2 -13.4 -53.8 118.9 54.4 6.2 35.6 10 25 A N T 3 S+ 0 0 21 42,-0.3 -1,-0.3 2,-0.1 43,-0.1 0.739 89.8 126.4 58.9 34.2 50.8 5.7 34.9 11 26 A T S < S+ 0 0 84 -3,-2.0 -2,-0.1 1,-0.2 -1,-0.1 0.610 77.5 51.6 -86.1 -14.7 50.1 3.2 37.7 12 27 A V S > S+ 0 0 7 -4,-0.4 3,-1.7 1,-0.1 -1,-0.2 -0.732 75.2 173.9-115.6 76.5 47.2 5.5 38.8 13 28 A P T 3 + 0 0 32 0, 0.0 88,-1.7 0, 0.0 38,-0.3 0.621 69.8 57.3 -72.6 -11.5 45.6 5.7 35.3 14 29 A Y T 3 S+ 0 0 24 86,-0.2 15,-2.2 88,-0.1 2,-0.3 0.400 79.1 114.7 -92.0 -8.0 42.4 7.7 36.4 15 30 A Q E < -J 28 0C 7 -3,-1.7 36,-0.4 13,-0.2 37,-0.4 -0.577 47.6-167.9 -68.6 133.6 44.5 10.6 37.9 16 31 A V E -J 27 0C 0 11,-2.1 11,-1.0 -2,-0.3 2,-0.5 -0.867 14.9-145.1-119.9 145.5 44.0 14.0 36.0 17 32 A S E -JK 26 49C 1 32,-2.2 32,-2.6 -2,-0.3 2,-0.6 -0.973 13.2-145.6-105.1 131.7 45.9 17.2 36.3 18 33 A L E -JK 25 48C 0 7,-3.2 6,-2.3 -2,-0.5 7,-0.9 -0.855 23.8-171.3 -93.0 127.7 43.9 20.4 35.9 19 34 A N E +JK 23 47C 20 28,-3.2 28,-2.0 -2,-0.6 4,-0.2 -0.957 29.4 168.9-125.9 129.7 46.0 23.0 34.1 20 37 A S S S- 0 0 32 2,-2.1 26,-0.1 -2,-0.4 3,-0.1 -0.374 97.1 -44.9-128.7 56.5 45.4 26.7 33.4 21 38 A G S S+ 0 0 70 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.211 141.3 26.7 100.4 -13.1 48.9 27.5 32.2 22 39 A Y S S- 0 0 134 -4,-0.1 -2,-2.1 0, 0.0 2,-0.3 -0.935 102.2 -82.4-167.1 156.5 50.3 25.4 35.1 23 40 A H E +J 19 0C 36 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.536 52.0 157.6 -66.6 130.5 49.1 22.5 37.2 24 41 A F E + 0 0 32 -6,-2.3 2,-0.3 1,-0.4 151,-0.2 0.571 59.8 7.7-131.1 -13.2 46.8 23.8 40.1 25 42 A b E -J 18 0C 8 -7,-0.9 -7,-3.2 151,-0.1 -1,-0.4 -0.981 62.0-127.9-164.0 155.1 44.5 20.8 41.1 26 43 A G E +J 17 0C 1 151,-2.7 12,-0.4 -2,-0.3 2,-0.3 -0.408 26.2 178.1 -95.2-177.6 44.1 17.0 40.5 27 44 A G E -J 16 0C 0 -11,-1.0 -11,-2.1 -2,-0.2 2,-0.4 -0.931 25.0-113.9-172.1 177.3 40.9 15.2 39.5 28 45 A S E -JL 15 36C 1 8,-2.3 8,-2.4 -2,-0.3 2,-0.6 -0.998 20.2-129.4-131.8 133.1 39.6 11.7 38.7 29 46 A L E + L 0 35C 0 -15,-2.2 74,-2.4 -2,-0.4 6,-0.2 -0.731 25.8 177.2 -81.9 123.4 38.3 10.5 35.3 30 47 A I E - 0 0 15 4,-2.3 2,-0.3 -2,-0.6 5,-0.2 0.589 67.7 -16.3-106.0 -11.1 35.0 8.8 35.9 31 48 A N E > S- L 0 34C 56 3,-1.2 3,-1.1 70,-0.1 -1,-0.4 -0.937 89.2 -74.0-168.9-179.2 34.2 8.0 32.3 32 49 A S T 3 S+ 0 0 39 -2,-0.3 62,-2.7 1,-0.2 60,-0.1 0.664 128.2 30.8 -62.4 -16.1 35.5 9.1 28.8 33 50 A Q T 3 S+ 0 0 85 60,-0.2 57,-2.8 1,-0.1 2,-0.4 0.460 110.7 69.1-118.4 -2.9 33.7 12.5 28.9 34 51 A W E < -LM 31 89C 7 -3,-1.1 -4,-2.3 55,-0.2 -3,-1.2 -0.958 47.1-174.2-135.5 136.5 33.7 13.4 32.7 35 52 A V E -LM 29 88C 0 53,-2.7 53,-2.3 -2,-0.4 2,-0.4 -0.926 13.5-151.2-118.3 138.9 36.1 14.4 35.5 36 53 A V E +LM 28 87C 0 -8,-2.4 -8,-2.3 -2,-0.3 2,-0.2 -0.947 30.6 148.5-106.3 140.8 35.3 14.8 39.2 37 54 A S E - M 0 86C 0 49,-2.2 49,-1.8 -2,-0.4 2,-0.3 -0.786 51.2 -67.2-146.4-169.2 37.4 17.3 41.3 38 55 A A > - 0 0 0 -12,-0.4 3,-1.5 47,-0.3 47,-0.3 -0.676 34.1-131.2 -86.0 143.1 36.9 19.6 44.3 39 56 A A G > S+ 0 0 3 -2,-0.3 3,-2.3 1,-0.3 -1,-0.1 0.877 107.3 65.2 -64.3 -27.4 34.7 22.8 43.9 40 57 A H G 3 S+ 0 0 62 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.655 93.3 63.5 -71.3 -7.2 37.4 24.9 45.5 41 58 A b G < S+ 0 0 3 -3,-1.5 -1,-0.3 2,-0.0 -2,-0.2 0.491 76.3 132.7 -86.1 -3.4 39.4 24.0 42.3 42 59 A Y < + 0 0 130 -3,-2.3 2,-0.3 -4,-0.2 -3,-0.0 -0.221 22.1 150.3 -55.2 134.8 36.9 25.9 40.1 43 60 A K - 0 0 59 0, 0.0 3,-0.4 0, 0.0 2,-0.2 -0.961 47.1-113.8-152.4 161.3 38.4 28.2 37.5 44 61 A S S S+ 0 0 106 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.660 98.0 37.8 -89.7 150.7 37.3 29.4 34.1 45 62 A G S S+ 0 0 66 -2,-0.2 -1,-0.2 1,-0.2 2,-0.2 0.768 75.6 169.9 81.4 29.9 39.7 28.1 31.3 46 63 A I - 0 0 8 -3,-0.4 21,-2.0 -26,-0.1 2,-0.4 -0.447 19.4-164.5 -79.6 138.5 40.7 24.6 32.5 47 64 A Q E -KN 19 66C 51 -28,-2.0 -28,-3.2 19,-0.2 2,-0.5 -0.993 16.2-141.9-118.0 132.7 42.5 22.1 30.3 48 65 A V E -KN 18 65C 0 17,-2.9 17,-2.9 -2,-0.4 2,-0.6 -0.828 11.5-158.4 -98.9 127.9 42.4 18.5 31.6 49 66 A R E -KN 17 64C 49 -32,-2.6 -32,-2.2 -2,-0.5 3,-0.3 -0.939 11.9-175.2-117.9 118.0 45.6 16.6 31.2 50 67 A L E + N 0 63C 3 13,-2.8 13,-1.8 -2,-0.6 -34,-0.1 -0.672 60.4 31.8-104.9 158.6 45.3 12.8 31.2 51 69 A G S S+ 0 0 5 -36,-0.4 2,-0.3 -38,-0.3 10,-0.2 0.723 83.7 157.4 69.5 20.4 48.1 10.1 31.1 52 70 A E + 0 0 11 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.595 23.6 152.8 -81.8 137.2 50.5 12.2 32.9 53 71 A D S S+ 0 0 16 1,-0.5 2,-0.7 4,-0.3 82,-0.3 0.440 79.8 26.1-114.2 -75.3 53.5 11.3 34.9 54 72 A N S > S- 0 0 29 3,-0.2 3,-1.0 80,-0.2 -1,-0.5 -0.759 72.7-157.1 -79.4 120.5 56.0 14.1 34.9 55 73 A I T 3 S+ 0 0 29 78,-2.6 -1,-0.1 -2,-0.7 79,-0.1 0.626 89.3 53.3 -80.9 -2.7 53.9 17.2 34.4 56 74 A N T 3 S+ 0 0 115 77,-0.3 2,-0.4 1,-0.1 -1,-0.2 0.471 104.6 59.4-105.2 -3.3 56.8 19.2 33.0 57 75 A V S < S- 0 0 70 -3,-1.0 2,-0.9 76,-0.2 -4,-0.3 -0.985 74.8-135.7-128.3 126.7 57.8 16.7 30.4 58 76 A V + 0 0 107 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.1 -0.703 29.6 174.7 -76.0 106.9 55.8 15.4 27.5 59 77 A E - 0 0 96 -2,-0.9 -1,-0.2 -5,-0.2 -7,-0.0 0.402 53.2-101.0 -96.5 1.1 56.7 11.6 27.8 60 78 A G S S+ 0 0 60 -3,-0.0 -2,-0.1 2,-0.0 -8,-0.1 0.281 103.9 84.4 98.9 -10.5 54.3 10.5 25.0 61 79 A N + 0 0 59 -10,-0.2 2,-0.1 38,-0.0 -9,-0.1 0.472 63.7 116.0-103.3 10.9 51.2 9.2 26.9 62 80 A E - 0 0 30 -13,-0.0 2,-0.4 -11,-0.0 -11,-0.2 -0.405 44.6-164.0 -84.4 150.4 49.4 12.4 27.5 63 81 A Q E -N 50 0C 36 -13,-1.8 -13,-2.8 -2,-0.1 2,-0.6 -0.998 9.8-161.6-124.3 120.4 46.0 13.5 26.3 64 82 A F E +N 49 0C 77 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.930 19.0 169.9-105.2 116.3 45.4 17.3 26.6 65 83 A I E -N 48 0C 21 -17,-2.9 -17,-2.9 -2,-0.6 2,-0.1 -0.974 29.5-126.1-132.2 126.2 41.7 18.1 26.4 66 84 A S E -N 47 0C 44 -2,-0.4 25,-2.8 -19,-0.2 26,-0.3 -0.450 26.6-116.1 -71.3 147.2 39.8 21.4 27.1 67 85 A A E -O 90 0C 24 -21,-2.0 23,-0.3 23,-0.2 3,-0.1 -0.638 21.7-168.2 -72.2 131.6 36.9 21.5 29.6 68 86 A S E S+ 0 0 67 21,-3.2 2,-0.3 1,-0.4 22,-0.2 0.696 72.0 2.0 -92.9 -25.8 33.5 22.4 27.8 69 87 A K E -O 89 0C 92 20,-1.2 20,-2.5 2,-0.0 -1,-0.4 -0.980 57.5-154.1-159.6 150.4 31.6 23.0 31.1 70 88 A S E -O 88 0C 39 -2,-0.3 2,-0.4 18,-0.2 18,-0.2 -0.971 7.7-166.0-127.6 139.6 32.1 22.9 34.8 71 89 A I E -O 87 0C 35 16,-2.6 16,-2.2 -2,-0.4 2,-0.2 -0.948 6.7-159.6-128.7 107.9 29.3 22.2 37.4 72 90 A V E -O 86 0C 49 -2,-0.4 14,-0.2 14,-0.2 12,-0.1 -0.608 43.0 -86.2 -82.3 148.1 30.0 23.1 41.1 73 91 A H > - 0 0 20 12,-2.2 3,-2.0 10,-0.3 -1,-0.1 -0.267 35.6-122.9 -53.7 133.7 27.8 21.3 43.5 74 92 A P T 3 S+ 0 0 101 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.799 110.3 40.7 -50.3 -29.0 24.5 23.3 44.1 75 93 A S T 3 S+ 0 0 71 8,-0.1 2,-0.1 2,-0.1 -2,-0.1 0.199 78.7 143.3-107.6 20.4 25.2 23.5 47.9 76 94 A Y < - 0 0 55 -3,-2.0 2,-0.6 7,-0.1 7,-0.2 -0.368 33.4-161.2 -62.9 129.4 28.9 24.1 47.9 77 95 A N B >> -P 82 0D 67 5,-2.4 4,-2.1 1,-0.1 5,-0.6 -0.951 7.0-163.9-114.6 107.7 29.8 26.4 50.7 78 96 A S T 45S+ 0 0 79 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.666 87.0 56.6 -68.5 -17.4 33.2 28.0 50.1 79 97 A N T 45S+ 0 0 148 1,-0.1 -1,-0.2 3,-0.1 -3,-0.0 0.914 123.2 21.1 -79.2 -41.1 33.5 29.1 53.7 80 98 A T T 45S- 0 0 73 -3,-0.2 -2,-0.2 2,-0.1 3,-0.1 0.578 96.8-130.6 -97.1 -12.2 33.1 25.6 55.3 81 99 A L T ><5 + 0 0 31 -4,-2.1 3,-0.8 1,-0.3 -3,-0.2 0.653 50.0 160.3 60.9 27.6 34.1 23.7 52.3 82 100 A N B 3 < +P 77 0D 35 -5,-0.6 -5,-2.4 1,-0.2 -1,-0.3 -0.559 64.9 17.0 -73.5 135.8 30.9 21.6 52.8 83 101 A N T 3 S+ 0 0 18 -7,-0.2 2,-1.9 1,-0.2 -10,-0.3 0.861 80.4 178.6 66.0 46.4 29.9 19.8 49.5 84 102 A D < + 0 0 0 -3,-0.8 2,-0.3 75,-0.2 123,-0.2 -0.400 34.0 108.0 -80.5 79.6 33.3 20.4 48.0 85 103 A I + 0 0 0 -2,-1.9 -12,-2.2 -47,-0.3 2,-0.3 -0.987 36.6 176.5-155.7 146.9 32.9 18.6 44.6 86 104 A M E -MO 37 72C 0 -49,-1.8 -49,-2.2 -2,-0.3 2,-0.4 -0.974 20.7-136.4-151.4 153.1 32.5 19.7 41.0 87 105 A L E -MO 36 71C 0 -16,-2.2 -16,-2.6 -2,-0.3 2,-0.4 -0.893 13.3-161.3-116.9 147.7 32.2 17.8 37.7 88 106 A I E -MO 35 70C 0 -53,-2.3 -53,-2.7 -2,-0.4 2,-0.4 -0.999 7.8-149.1-135.0 119.9 34.0 18.9 34.5 89 107 A K E -MO 34 69C 40 -20,-2.5 -21,-3.2 -2,-0.4 -20,-1.2 -0.859 18.3-125.6 -97.2 137.3 32.9 17.7 31.0 90 108 A L E - 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0 0 28 -88,-1.7 -72,-0.3 -2,-0.4 2,-0.2 -0.942 40.1-115.4-137.3 156.1 41.4 4.5 32.6 102 120 A S - 0 0 56 -2,-0.3 2,-0.4 -72,-0.1 -72,-0.3 -0.561 23.7-132.6 -91.1 164.9 38.2 5.6 34.5 103 121 A I - 0 0 16 -74,-2.4 2,-0.2 -2,-0.2 83,-0.1 -0.900 23.8-113.4-113.9 148.5 37.6 4.9 38.2 104 122 A S B -c 186 0B 68 81,-0.6 83,-3.0 -2,-0.4 -73,-0.1 -0.531 21.0-125.1 -80.9 144.8 34.3 3.4 39.5 105 123 A L - 0 0 36 81,-0.2 83,-0.1 -2,-0.2 2,-0.1 -0.467 39.9 -97.1 -81.4 154.1 31.9 5.3 41.8 106 124 A P - 0 0 6 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.442 16.2-156.2 -74.1 146.0 31.1 3.6 45.1 107 125 A T S S+ 0 0 133 1,-0.3 2,-0.3 -2,-0.1 -2,-0.0 0.605 86.0 1.9 -87.6 -21.0 28.0 1.5 45.6 108 127 A S S S- 0 0 81 0, 0.0 -1,-0.3 0, 0.0 102,-0.1 -0.954 90.6 -82.3-153.7 172.9 28.3 2.2 49.4 109 128 A c - 0 0 64 -2,-0.3 2,-0.3 -3,-0.1 79,-0.0 -0.338 43.6-115.5 -81.6 155.6 30.5 4.2 51.9 110 129 A A - 0 0 31 78,-0.1 2,-0.1 1,-0.1 -1,-0.1 -0.703 29.0-120.9 -93.2 148.4 33.8 2.8 53.1 111 130 A S > - 0 0 83 -2,-0.3 3,-2.3 1,-0.1 31,-0.3 -0.407 33.3 -85.5 -87.8 159.7 34.4 2.0 56.8 112 132 A A T 3 S+ 0 0 61 1,-0.3 31,-0.2 -2,-0.1 -1,-0.1 -0.291 116.8 33.4 -53.6 140.9 37.0 3.4 59.2 113 133 A G T 3 S+ 0 0 56 29,-3.1 -1,-0.3 1,-0.3 30,-0.1 0.190 81.8 133.1 87.2 -19.5 40.2 1.4 58.9 114 134 A T < - 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