==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 22-JAN-01 1GI6 . COMPND 2 MOLECULE: BETA-TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR B.A.KATZ,K.ELROD,C.LUONG,M.RICE,R.L.MACKMAN,P.A.SPRENGELER, . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9161.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 134 60.1 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 . 69 30.9 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 . 19 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 15 6.7 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 3 1 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,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 127.3 52.8 -3.6 25.4 2 17 A V B +A 171 0A 10 169,-2.8 169,-2.0 1,-0.2 123,-0.1 -0.906 360.0 7.5-106.6 133.3 52.7 -7.3 24.4 3 18 A G S S+ 0 0 47 121,-0.5 -1,-0.2 -2,-0.4 2,-0.1 0.690 103.1 118.2 70.9 22.0 54.9 -8.4 21.4 4 19 A G - 0 0 34 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.173 57.1-117.3-103.1-161.5 56.6 -5.0 21.1 5 20 A Y E -B 137 0B 87 132,-2.6 132,-3.0 -3,-0.1 2,-0.4 -0.912 33.7 -84.4-137.3 164.3 60.2 -3.9 21.4 6 21 A T E -B 136 0B 72 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.550 36.7-147.9 -69.8 122.8 62.4 -1.7 23.6 7 22 A a - 0 0 18 128,-2.0 -1,-0.2 -2,-0.4 129,-0.1 0.909 35.8-114.7 -60.5 -45.1 62.0 1.8 22.1 8 23 A G > - 0 0 30 127,-0.5 3,-1.7 -3,-0.0 4,-0.2 0.007 50.5 -54.3 114.3 138.7 65.5 3.0 23.1 9 24 A A T 3 S- 0 0 57 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.159 117.9 -11.7 -51.0 127.9 66.0 5.9 25.6 10 25 A N T 3 S+ 0 0 38 42,-0.3 -1,-0.3 2,-0.1 43,-0.1 0.677 89.9 126.7 55.4 27.2 64.1 9.1 24.9 11 26 A T S < S+ 0 0 83 -3,-1.7 -1,-0.1 1,-0.3 -2,-0.1 0.532 76.3 48.8 -87.0 -4.7 63.2 8.1 21.3 12 27 A V S > S+ 0 0 8 -4,-0.2 3,-1.8 87,-0.1 -1,-0.3 -0.683 73.4 173.5-129.3 73.5 59.5 8.8 22.1 13 28 A P T 3 S+ 0 0 32 0, 0.0 88,-1.0 0, 0.0 38,-0.3 0.670 71.5 57.7 -66.6 -18.2 60.0 12.3 23.7 14 29 A Y T 3 S+ 0 0 20 86,-0.2 15,-2.2 88,-0.1 2,-0.2 0.510 80.7 109.2 -90.2 -5.1 56.2 13.1 24.1 15 30 A Q E < -J 28 0C 7 -3,-1.8 36,-0.4 13,-0.2 37,-0.4 -0.509 47.2-175.4 -72.2 132.7 55.5 10.0 26.2 16 31 A V E -J 27 0C 1 11,-2.3 11,-1.1 -2,-0.2 2,-0.4 -0.889 19.7-140.2-126.2 160.0 54.8 10.7 29.9 17 32 A S E -JK 26 49C 0 32,-2.1 32,-2.7 -2,-0.3 2,-0.5 -0.971 15.5-142.2-114.3 131.6 54.2 8.3 32.9 18 33 A L E -JK 25 48C 0 7,-2.9 6,-2.1 -2,-0.4 7,-1.0 -0.855 28.2-168.0 -97.1 129.3 51.4 9.4 35.4 19 34 A N E +JK 23 47C 16 28,-2.9 28,-2.2 -2,-0.5 4,-0.2 -0.966 35.5 166.6-125.6 135.5 52.7 8.4 38.8 20 37 A S S S- 0 0 37 2,-1.9 3,-0.1 -2,-0.4 26,-0.1 -0.382 97.0 -48.2-134.9 48.1 51.0 8.2 42.3 21 38 A G S S+ 0 0 70 1,-0.1 2,-0.3 26,-0.1 -2,-0.1 0.429 138.8 32.2 99.3 -3.5 53.9 6.3 44.0 22 39 A Y S S- 0 0 131 -4,-0.0 -2,-1.9 0, 0.0 2,-0.4 -0.909 101.7 -84.8-169.7 162.9 54.0 3.8 41.1 23 40 A H E +J 19 0C 29 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.680 50.8 159.2 -80.6 125.8 53.3 4.1 37.3 24 41 A F E + 0 0 30 -6,-2.1 2,-0.3 -2,-0.4 151,-0.3 0.612 59.7 3.8-123.9 -20.0 49.6 3.6 36.6 25 42 A b E -J 18 0C 8 -7,-1.0 -7,-2.9 151,-0.1 -1,-0.4 -0.982 61.0-128.5-159.5 163.3 48.9 5.2 33.2 26 43 A G E +J 17 0C 1 151,-2.8 12,-0.4 -2,-0.3 2,-0.3 -0.424 25.4 178.9-105.5-177.7 50.7 6.8 30.2 27 44 A G E -J 16 0C 0 -11,-1.1 -11,-2.3 -2,-0.2 2,-0.4 -0.960 24.2-113.5-170.5 175.1 49.9 10.2 28.6 28 45 A S E -JL 15 36C 1 8,-2.3 8,-2.2 -2,-0.3 2,-0.5 -0.988 18.4-131.6-128.4 136.1 51.2 12.5 25.8 29 46 A L E + L 0 35C 0 -15,-2.2 74,-2.3 -2,-0.4 6,-0.2 -0.734 27.5 172.6 -82.7 120.3 52.7 16.0 26.1 30 47 A I S S- 0 0 20 4,-2.0 2,-0.3 -2,-0.5 5,-0.2 0.592 70.1 -8.0-107.0 -13.1 50.9 18.3 23.6 31 48 A N S S- 0 0 47 3,-1.2 3,-0.5 70,-0.1 -1,-0.3 -0.925 92.2 -78.7-162.3 179.9 52.5 21.7 24.7 32 49 A S S S+ 0 0 44 -2,-0.3 62,-2.9 1,-0.2 60,-0.1 0.626 126.2 29.9 -72.2 -6.7 54.7 22.6 27.7 33 50 A Q S S+ 0 0 61 60,-0.2 57,-3.1 1,-0.1 2,-0.4 0.431 110.2 67.4-127.1 -0.4 51.9 22.8 30.2 34 51 A W E - M 0 89C 10 -3,-0.5 -4,-2.0 55,-0.2 -3,-1.2 -0.966 48.5-173.8-130.5 145.7 49.3 20.2 29.1 35 52 A V E -LM 29 88C 0 53,-2.1 53,-2.6 -2,-0.4 2,-0.4 -0.918 15.2-145.2-126.1 149.4 49.1 16.4 28.7 36 53 A V E +LM 28 87C 0 -8,-2.2 -8,-2.3 -2,-0.3 2,-0.2 -0.948 33.1 148.2-117.1 137.3 46.3 14.3 27.2 37 54 A S E - M 0 86C 0 49,-2.5 49,-2.4 -2,-0.4 2,-0.3 -0.764 50.0 -68.0-148.3-166.7 45.6 10.9 28.8 38 55 A A > - 0 0 0 -12,-0.4 3,-1.7 47,-0.3 47,-0.3 -0.722 32.5-128.1 -98.8 145.5 42.4 8.8 29.2 39 56 A A G > S+ 0 0 3 -2,-0.3 3,-1.7 1,-0.3 -1,-0.1 0.844 107.4 61.9 -59.7 -35.6 39.5 9.7 31.4 40 57 A H G 3 S+ 0 0 64 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.583 93.5 65.2 -72.0 -2.6 39.6 6.3 33.2 41 58 A b G < S+ 0 0 5 -3,-1.7 -1,-0.3 -15,-0.0 -2,-0.2 0.463 77.3 127.5 -93.9 -1.7 43.1 7.1 34.4 42 59 A Y < + 0 0 121 -3,-1.7 2,-0.3 -4,-0.2 -3,-0.0 -0.264 21.2 133.2 -59.2 140.1 41.8 9.9 36.5 43 60 A K - 0 0 56 3,-0.0 3,-0.3 0, 0.0 2,-0.2 -0.933 53.8-101.2-170.5 167.0 42.7 10.1 40.2 44 61 A S S S+ 0 0 97 -2,-0.3 25,-0.0 1,-0.2 0, 0.0 -0.589 97.4 48.0 -95.9 163.6 43.9 12.8 42.6 45 62 A G S S+ 0 0 64 1,-0.2 2,-0.4 -2,-0.2 -1,-0.2 0.903 72.0 165.2 77.9 38.9 47.6 13.0 43.5 46 63 A I - 0 0 11 -3,-0.3 21,-2.0 21,-0.1 2,-0.5 -0.754 20.4-169.5 -94.2 133.0 49.0 12.7 40.0 47 64 A Q E -KN 19 66C 51 -28,-2.2 -28,-2.9 -2,-0.4 2,-0.5 -0.974 18.4-141.2-114.9 130.4 52.7 13.5 39.5 48 65 A V E -KN 18 65C 0 17,-3.1 17,-2.6 -2,-0.5 2,-0.6 -0.818 11.8-157.0 -96.0 128.2 53.6 13.6 35.7 49 65AA R E -KN 17 64C 51 -32,-2.7 -32,-2.1 -2,-0.5 3,-0.3 -0.932 13.3-177.5-114.0 115.3 57.0 12.2 34.9 50 66 A L E + N 0 63C 2 13,-2.7 13,-1.9 -2,-0.6 -34,-0.1 -0.639 60.5 32.9-104.4 159.8 58.6 13.4 31.6 51 69 A G S S+ 0 0 6 -36,-0.4 2,-0.2 -38,-0.3 -1,-0.2 0.716 84.5 151.8 64.7 26.5 61.9 12.3 30.0 52 70 A E + 0 0 11 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.525 24.3 149.8 -91.7 152.8 61.6 8.8 31.3 53 71 A D S S+ 0 0 15 1,-0.4 2,-0.8 4,-0.2 -1,-0.2 0.212 83.0 33.3-137.7 -80.1 63.0 5.6 29.9 54 72 A N S > S- 0 0 22 80,-0.2 3,-1.0 1,-0.2 -1,-0.4 -0.725 73.1-163.0 -80.0 111.0 63.6 3.3 33.0 55 73 A I T 3 S+ 0 0 28 78,-2.3 -1,-0.2 -2,-0.8 79,-0.1 0.480 85.6 52.9 -75.4 -1.2 60.8 4.4 35.4 56 74 A N T 3 S+ 0 0 114 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.416 105.9 56.6-110.5 -3.0 62.5 2.8 38.5 57 75 A V S < S- 0 0 72 -3,-1.0 2,-0.9 76,-0.2 -4,-0.2 -0.996 76.5-133.5-128.7 135.8 66.0 4.5 38.0 58 76 A V + 0 0 116 -2,-0.4 3,-0.1 1,-0.2 -3,-0.1 -0.793 37.9 163.8 -87.4 109.5 66.7 8.4 37.8 59 77 A E - 0 0 105 -2,-0.9 -1,-0.2 1,-0.3 2,-0.1 0.519 54.7 -87.5-105.7 -12.0 69.0 8.2 34.7 60 78 A G S S+ 0 0 35 -3,-0.1 -1,-0.3 -9,-0.0 3,-0.1 -0.111 103.7 65.8 111.8 150.9 69.0 11.9 33.9 61 79 A N + 0 0 66 1,-0.3 2,-0.1 -2,-0.1 -9,-0.1 0.187 69.5 133.4 89.0 -7.8 66.5 13.9 31.6 62 80 A E - 0 0 34 -13,-0.0 2,-0.4 2,-0.0 -1,-0.3 -0.441 34.7-173.0 -74.0 144.9 63.6 13.3 34.0 63 81 A Q E -N 50 0C 35 -13,-1.9 -13,-2.7 -2,-0.1 2,-0.6 -0.987 6.7-162.7-134.9 120.8 61.3 16.2 34.9 64 82 A F E +N 49 0C 79 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.947 17.1 171.9-108.3 120.2 58.7 15.4 37.6 65 83 A I E -N 48 0C 20 -17,-2.6 -17,-3.1 -2,-0.6 2,-0.1 -0.990 29.4-123.6-130.8 137.7 55.9 18.0 37.7 66 84 A S E -N 47 0C 49 -2,-0.4 25,-2.6 -19,-0.2 2,-0.3 -0.441 29.4-111.4 -77.7 155.4 52.7 17.8 39.7 67 85 A A E -O 90 0C 22 -21,-2.0 23,-0.3 23,-0.2 3,-0.1 -0.692 21.2-163.1 -81.8 135.7 49.4 18.1 37.9 68 86 A S E S- 0 0 77 21,-3.3 2,-0.3 1,-0.4 22,-0.2 0.857 74.5 -12.5 -89.0 -42.1 47.6 21.4 38.8 69 87 A K E -O 89 0C 88 20,-1.1 20,-2.8 2,-0.0 2,-0.4 -0.988 57.7-146.0-153.2 154.4 44.1 20.1 37.5 70 88 A S E -O 88 0C 31 -2,-0.3 2,-0.6 18,-0.2 18,-0.2 -0.986 13.0-157.4-123.0 133.5 42.8 17.2 35.5 71 89 A I E -O 87 0C 32 16,-3.3 16,-2.2 -2,-0.4 2,-0.3 -0.912 4.6-161.1-116.8 104.2 39.8 17.8 33.3 72 90 A V E -O 86 0C 46 -2,-0.6 14,-0.2 14,-0.2 12,-0.1 -0.619 39.8 -94.2 -81.2 141.4 37.9 14.6 32.4 73 91 A H > - 0 0 23 12,-2.0 3,-1.8 10,-0.3 -1,-0.1 -0.314 33.9-128.6 -54.4 133.1 35.6 15.0 29.3 74 92 A P T 3 S+ 0 0 110 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.805 106.9 47.7 -57.9 -30.8 32.1 16.1 30.6 75 93 A S T 3 S+ 0 0 78 2,-0.1 2,-0.2 8,-0.0 -2,-0.1 0.095 77.9 139.5 -99.3 23.0 30.4 13.3 28.6 76 94 A Y < - 0 0 57 -3,-1.8 2,-0.6 9,-0.1 7,-0.2 -0.508 38.0-158.3 -67.2 131.7 32.8 10.5 29.7 77 95 A N B >> -P 82 0D 64 5,-2.0 4,-2.3 -2,-0.2 5,-0.5 -0.952 6.5-161.9-113.6 110.9 30.7 7.3 30.3 78 96 A S T 45S+ 0 0 81 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.658 88.1 55.5 -71.0 -11.6 32.6 4.9 32.6 79 97 A N T 45S+ 0 0 145 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.869 124.0 21.1 -90.0 -36.4 30.5 2.0 31.5 80 98 A T T 45S- 0 0 69 -3,-0.2 -2,-0.2 2,-0.1 77,-0.1 0.608 94.6-133.3-103.5 -11.8 31.0 2.2 27.8 81 99 A L T ><5 + 0 0 32 -4,-2.3 3,-0.8 1,-0.3 2,-0.2 0.694 48.9 158.9 66.5 23.1 34.3 4.2 28.0 82 100 A N B 3 < +P 77 0D 36 -5,-0.5 -5,-2.0 1,-0.2 -1,-0.3 -0.581 65.9 19.3 -75.3 141.4 32.8 6.5 25.3 83 101 A N T 3 S+ 0 0 21 -2,-0.2 2,-2.1 -7,-0.2 -10,-0.3 0.899 80.3 174.0 63.9 46.2 34.7 10.0 25.4 84 102 A D < + 0 0 0 -3,-0.8 2,-0.3 75,-0.2 -1,-0.2 -0.461 31.4 115.2 -81.9 73.2 37.6 8.4 27.3 85 103 A I - 0 0 0 -2,-2.1 -12,-2.0 -47,-0.3 2,-0.3 -0.997 37.4-178.4-143.5 147.4 39.9 11.5 27.2 86 104 A M E -MO 37 72C 0 -49,-2.4 -49,-2.5 -2,-0.3 2,-0.4 -0.997 16.0-146.8-145.7 142.9 41.3 13.7 29.9 87 105 A L E -MO 36 71C 0 -16,-2.2 -16,-3.3 -2,-0.3 2,-0.4 -0.893 12.7-161.8-109.5 140.1 43.5 16.8 29.8 88 106 A I E -MO 35 70C 0 -53,-2.6 -53,-2.1 -2,-0.4 2,-0.5 -0.990 7.2-150.1-122.8 129.5 46.0 17.4 32.7 89 107 A K E -MO 34 69C 47 -20,-2.8 -21,-3.3 -2,-0.4 -20,-1.1 -0.849 19.7-129.9 -99.4 135.6 47.4 20.9 33.3 90 108 A L E - O 0 67C 1 -57,-3.1 -23,-0.2 -2,-0.5 3,-0.1 -0.538 10.4-127.5 -83.5 150.5 51.0 20.9 34.8 91 109 A K S S+ 0 0 129 -25,-2.6 2,-0.3 -2,-0.2 -1,-0.1 0.894 97.6 11.2 -64.8 -41.8 51.8 23.1 37.9 92 110 A S S S- 0 0 75 -26,-0.3 2,-0.1 -60,-0.1 -1,-0.1 -0.916 96.0 -95.4-131.2 161.0 54.8 24.6 36.0 93 111 A A - 0 0 53 -2,-0.3 -60,-0.2 1,-0.1 2,-0.1 -0.466 39.8-118.7 -76.9 150.7 55.7 24.3 32.3 94 112 A A - 0 0 8 -62,-2.9 2,-0.7 -2,-0.1 -1,-0.1 -0.512 23.6-113.2 -83.8 157.8 58.2 21.6 31.3 95 113 A S - 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