==== 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 27-APR-01 1GJ6 . COMPND 2 MOLECULE: BETA-TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR B.A.KATZ,P.A.SPRENGELER,C.LUONG,E.VERNER,J.R.SPENCER, . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9197.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 132 59.2 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 . 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 . 20 9.0 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 2 2 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 0.000 360.0 360.0 360.0 128.3 52.9 -3.7 25.4 2 17 A V B +A 171 0A 10 169,-2.7 169,-2.2 1,-0.2 123,-0.1 -0.899 360.0 5.2-107.5 132.0 52.9 -7.4 24.4 3 18 A G S S+ 0 0 48 121,-0.5 -1,-0.2 -2,-0.4 2,-0.1 0.702 102.6 120.1 68.0 23.9 55.1 -8.5 21.4 4 19 A G - 0 0 34 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.170 56.7-117.6-101.5-163.1 56.7 -5.0 21.0 5 20 A Y E -B 137 0B 89 132,-2.3 132,-2.9 -3,-0.1 2,-0.4 -0.874 34.2 -83.4-134.6 167.1 60.4 -3.9 21.3 6 21 A T E -B 136 0B 74 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.573 35.6-147.7 -72.6 125.1 62.4 -1.6 23.5 7 22 A a - 0 0 17 128,-2.3 -1,-0.1 -2,-0.4 129,-0.1 0.913 34.9-116.6 -62.0 -44.2 62.0 1.9 22.2 8 23 A G > - 0 0 29 127,-0.5 3,-1.6 4,-0.0 4,-0.2 0.043 48.8 -56.0 112.1 139.1 65.5 3.1 23.1 9 24 A A T 3 S- 0 0 55 1,-0.2 44,-0.1 2,-0.1 43,-0.0 -0.211 117.7 -9.4 -54.4 130.8 66.0 5.9 25.6 10 25 A N T 3 S+ 0 0 40 42,-0.3 -1,-0.2 2,-0.1 43,-0.1 0.616 89.4 124.9 55.4 27.0 64.2 9.1 24.8 11 26 A T S < S+ 0 0 85 -3,-1.6 -2,-0.1 1,-0.3 -1,-0.1 0.519 77.5 48.5 -86.7 -4.0 63.1 8.1 21.2 12 27 A V S > S+ 0 0 8 -4,-0.2 3,-1.6 87,-0.1 -1,-0.3 -0.690 72.8 172.9-131.9 72.8 59.5 8.9 22.2 13 28 A P T 3 S+ 0 0 33 0, 0.0 88,-1.2 0, 0.0 38,-0.3 0.606 71.8 57.1 -66.0 -16.5 60.0 12.3 23.8 14 29 A Y T 3 S+ 0 0 21 86,-0.2 15,-2.3 88,-0.1 2,-0.2 0.489 80.7 108.9 -93.1 -5.9 56.2 13.1 24.2 15 30 A Q E < -J 28 0C 7 -3,-1.6 36,-0.4 13,-0.2 37,-0.4 -0.503 47.4-176.0 -71.6 133.2 55.5 10.0 26.3 16 31 A V E -J 27 0C 0 11,-2.4 11,-1.0 -2,-0.2 2,-0.4 -0.881 20.3-138.0-127.4 162.9 54.8 10.6 30.0 17 32 A S E -JK 26 49C 0 32,-1.9 32,-2.7 -2,-0.3 2,-0.6 -0.964 15.0-142.0-116.5 133.5 54.2 8.3 33.0 18 33 A L E -JK 25 48C 0 7,-3.2 6,-2.3 -2,-0.4 7,-1.1 -0.888 28.6-167.2 -99.7 127.5 51.4 9.2 35.4 19 34 A N E +JK 23 47C 18 28,-3.1 28,-2.2 -2,-0.6 4,-0.2 -0.966 36.1 165.1-124.8 133.8 52.6 8.3 38.9 20 37 A S S S- 0 0 36 2,-2.0 3,-0.1 -2,-0.4 26,-0.1 -0.305 97.3 -48.6-133.5 44.3 51.0 8.0 42.3 21 38 A G S S+ 0 0 69 1,-0.2 2,-0.3 26,-0.1 -2,-0.1 0.386 138.5 32.0 102.9 -2.3 53.9 6.1 44.0 22 39 A Y S S- 0 0 132 -4,-0.0 -2,-2.0 0, 0.0 2,-0.4 -0.927 101.7 -84.2-170.0 164.5 54.0 3.7 41.0 23 40 A H E +J 19 0C 30 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.705 50.4 158.9 -81.5 127.0 53.3 3.9 37.3 24 41 A F E + 0 0 31 -6,-2.3 2,-0.3 -2,-0.4 151,-0.2 0.619 60.0 5.1-124.3 -22.0 49.6 3.5 36.6 25 42 A b E -J 18 0C 7 -7,-1.1 -7,-3.2 151,-0.1 -1,-0.4 -0.981 59.9-128.1-157.8 163.2 49.0 5.2 33.1 26 43 A G E +J 17 0C 2 151,-2.7 12,-0.4 -2,-0.3 2,-0.3 -0.403 26.4 177.0-103.1 179.7 50.7 6.8 30.2 27 44 A G E -J 16 0C 0 -11,-1.0 -11,-2.4 -2,-0.2 2,-0.4 -0.948 24.7-113.7-171.9 173.4 49.9 10.1 28.6 28 45 A S E -JL 15 36C 1 8,-2.4 8,-2.3 -2,-0.3 2,-0.5 -0.987 18.6-130.8-128.3 133.5 51.2 12.4 25.9 29 46 A L E + L 0 35C 0 -15,-2.3 74,-2.3 -2,-0.4 6,-0.2 -0.691 27.3 172.9 -80.6 123.1 52.7 15.9 26.2 30 47 A I E - 0 0 20 4,-2.2 2,-0.3 -2,-0.5 5,-0.2 0.563 69.6 -8.3-109.7 -10.2 50.9 18.3 23.8 31 48 A N E > S- L 0 34C 47 3,-1.1 3,-0.7 70,-0.1 -1,-0.3 -0.918 92.1 -78.8-166.1 175.5 52.5 21.6 24.9 32 49 A S T 3 S+ 0 0 44 -2,-0.3 62,-2.8 1,-0.2 60,-0.1 0.624 126.8 31.3 -67.1 -9.1 54.7 22.6 27.8 33 50 A Q T 3 S+ 0 0 63 60,-0.2 57,-2.7 1,-0.1 2,-0.4 0.424 109.6 66.3-125.7 1.5 52.0 22.7 30.3 34 51 A W E < -LM 31 89C 10 -3,-0.7 -4,-2.2 55,-0.2 -3,-1.1 -0.984 48.2-172.5-133.9 144.3 49.4 20.1 29.2 35 52 A V E -LM 29 88C 0 53,-2.3 53,-2.7 -2,-0.4 2,-0.4 -0.908 14.8-145.2-124.8 149.4 49.2 16.3 28.9 36 53 A V E +LM 28 87C 1 -8,-2.3 -8,-2.4 -2,-0.3 2,-0.2 -0.940 33.1 146.6-117.0 138.3 46.4 14.3 27.3 37 54 A S E - M 0 86C 0 49,-2.6 49,-2.3 -2,-0.4 2,-0.3 -0.765 50.3 -67.6-149.8-166.7 45.5 10.8 28.8 38 55 A A > - 0 0 0 -12,-0.4 3,-1.7 47,-0.3 47,-0.3 -0.712 33.3-128.5 -98.3 148.3 42.4 8.7 29.2 39 56 A A G > S+ 0 0 3 -2,-0.3 3,-2.0 1,-0.3 -1,-0.1 0.859 106.7 62.5 -61.9 -35.5 39.6 9.6 31.6 40 57 A H G 3 S+ 0 0 70 1,-0.3 -1,-0.3 41,-0.1 44,-0.0 0.511 92.8 64.9 -73.2 1.5 39.6 6.3 33.2 41 58 A b G < S+ 0 0 5 -3,-1.7 -1,-0.3 2,-0.0 -2,-0.2 0.394 78.0 128.3 -97.1 -1.3 43.2 7.0 34.4 42 59 A Y < + 0 0 123 -3,-2.0 2,-0.3 -4,-0.2 -3,-0.0 -0.257 20.3 131.7 -61.1 144.5 41.8 9.8 36.6 43 60 A K - 0 0 56 3,-0.0 3,-0.2 0, 0.0 2,-0.2 -0.921 52.8-102.4-173.9 167.4 42.7 10.0 40.3 44 61 A S S S+ 0 0 95 -2,-0.3 25,-0.0 1,-0.2 0, 0.0 -0.571 95.7 47.9 -99.1 169.5 44.0 12.8 42.6 45 62 A G S S+ 0 0 66 1,-0.2 2,-0.4 -2,-0.2 -1,-0.2 0.959 73.9 165.5 68.8 49.8 47.6 13.0 43.6 46 63 A I - 0 0 12 -3,-0.2 21,-2.0 21,-0.1 2,-0.5 -0.826 22.5-166.0-103.0 136.3 49.1 12.5 40.2 47 64 A Q E -KN 19 66C 53 -28,-2.2 -28,-3.1 -2,-0.4 2,-0.5 -0.983 16.1-142.5-118.0 130.2 52.7 13.3 39.5 48 65 A V E -KN 18 65C 0 17,-3.1 17,-2.8 -2,-0.5 2,-0.6 -0.829 11.1-156.8 -96.8 128.0 53.6 13.5 35.8 49 65AA R E -KN 17 64C 49 -32,-2.7 -32,-1.9 -2,-0.5 3,-0.3 -0.932 12.4-175.0-114.9 111.9 57.0 12.1 34.9 50 66 A L E + N 0 63C 2 13,-2.9 13,-1.7 -2,-0.6 -34,-0.1 -0.610 61.1 28.9 -99.5 159.0 58.6 13.4 31.7 51 69 A G S S+ 0 0 6 -36,-0.4 2,-0.2 -38,-0.3 -1,-0.2 0.726 83.6 151.6 61.4 29.2 61.8 12.2 30.0 52 70 A E + 0 0 10 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.542 23.0 152.4 -91.4 154.1 61.7 8.7 31.3 53 71 A D S S+ 0 0 15 1,-0.4 2,-0.8 4,-0.3 82,-0.2 0.260 82.5 33.3-136.9 -79.1 63.0 5.5 29.9 54 72 A N S > S- 0 0 23 80,-0.2 3,-1.0 1,-0.1 -1,-0.4 -0.763 73.8-162.7 -82.5 112.3 63.7 3.2 32.9 55 73 A I T 3 S+ 0 0 28 78,-2.6 -1,-0.1 -2,-0.8 79,-0.1 0.558 85.8 52.5 -75.2 -6.8 60.8 4.3 35.4 56 74 A N T 3 S+ 0 0 114 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.435 106.4 55.8-105.8 -1.3 62.6 2.7 38.4 57 75 A V S < S- 0 0 73 -3,-1.0 2,-0.8 76,-0.2 -4,-0.3 -0.999 76.4-133.1-129.6 134.0 66.0 4.5 38.0 58 76 A V + 0 0 112 -2,-0.4 3,-0.1 1,-0.2 -3,-0.1 -0.783 37.2 164.5 -85.5 116.1 66.7 8.2 37.8 59 77 A E - 0 0 106 -2,-0.8 -1,-0.2 1,-0.3 2,-0.1 0.516 54.4 -90.2-110.0 -12.3 69.0 8.2 34.7 60 78 A G S S+ 0 0 33 -3,-0.1 -1,-0.3 -9,-0.0 3,-0.1 -0.145 103.3 69.0 110.2 153.3 68.9 11.9 33.9 61 79 A N + 0 0 68 1,-0.3 2,-0.1 -2,-0.1 -9,-0.1 0.172 69.7 133.1 88.4 -8.7 66.5 13.8 31.7 62 80 A E - 0 0 32 -13,-0.0 2,-0.4 2,-0.0 -1,-0.3 -0.448 35.3-172.8 -73.7 144.2 63.6 13.2 34.0 63 81 A Q E -N 50 0C 38 -13,-1.7 -13,-2.9 -2,-0.1 2,-0.6 -0.989 6.8-162.5-135.2 121.9 61.3 16.1 35.0 64 82 A F E +N 49 0C 82 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.955 17.5 171.9-110.1 116.5 58.8 15.2 37.8 65 83 A I E -N 48 0C 21 -17,-2.8 -17,-3.1 -2,-0.6 2,-0.1 -0.987 29.3-125.4-130.4 136.3 56.0 17.8 37.8 66 84 A S E -N 47 0C 48 -2,-0.4 25,-2.8 -19,-0.2 26,-0.3 -0.459 30.2-111.8 -76.9 152.2 52.7 17.7 39.9 67 85 A A E -O 90 0C 21 -21,-2.0 23,-0.3 23,-0.2 -21,-0.1 -0.671 20.1-161.4 -81.0 138.2 49.4 18.0 38.0 68 86 A S E S- 0 0 80 21,-3.1 2,-0.3 1,-0.4 22,-0.2 0.882 74.9 -11.2 -86.8 -46.2 47.6 21.3 38.9 69 87 A K E -O 89 0C 85 20,-1.0 20,-2.9 -25,-0.0 2,-0.4 -0.986 56.9-146.6-150.5 154.5 44.2 20.0 37.6 70 88 A S E -O 88 0C 31 -2,-0.3 2,-0.6 18,-0.2 18,-0.2 -0.979 12.9-159.5-122.6 135.2 42.8 17.1 35.6 71 89 A I E -O 87 0C 32 16,-3.1 16,-2.0 -2,-0.4 2,-0.2 -0.920 4.8-161.5-120.5 101.9 39.8 17.7 33.4 72 90 A V E -O 86 0C 47 -2,-0.6 14,-0.2 14,-0.2 12,-0.1 -0.605 40.5 -92.3 -80.2 144.0 37.9 14.6 32.5 73 91 A H > - 0 0 22 12,-2.1 3,-1.8 10,-0.3 -1,-0.1 -0.353 34.0-128.9 -57.1 132.2 35.6 15.0 29.4 74 92 A P T 3 S+ 0 0 109 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.775 106.9 48.1 -56.0 -29.8 32.1 16.1 30.8 75 93 A S T 3 S+ 0 0 76 2,-0.1 2,-0.2 8,-0.1 -2,-0.1 0.089 77.5 138.9-100.2 20.4 30.4 13.3 28.8 76 94 A Y < - 0 0 57 -3,-1.8 2,-0.6 9,-0.1 7,-0.2 -0.491 38.2-158.6 -66.5 134.3 32.8 10.5 29.8 77 95 A N B >> -P 82 0D 65 5,-1.9 4,-2.8 -2,-0.2 5,-0.6 -0.949 7.6-160.8-117.3 107.6 30.8 7.4 30.4 78 96 A S T 45S+ 0 0 79 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.673 88.2 55.4 -65.9 -12.7 32.6 4.9 32.6 79 97 A N T 45S+ 0 0 145 1,-0.1 -1,-0.2 3,-0.1 -3,-0.0 0.875 123.6 21.2 -88.6 -36.3 30.4 2.0 31.5 80 98 A T T 45S- 0 0 67 -3,-0.3 -2,-0.2 2,-0.1 3,-0.1 0.694 94.5-133.7-100.3 -18.3 31.0 2.3 27.8 81 99 A L T ><5 + 0 0 31 -4,-2.8 3,-0.8 1,-0.3 2,-0.3 0.674 47.9 159.6 70.6 27.2 34.2 4.3 28.0 82 100 A N B 3 < +P 77 0D 35 -5,-0.6 -5,-1.9 1,-0.3 -1,-0.3 -0.610 66.1 18.4 -77.7 141.0 32.8 6.6 25.4 83 101 A N T 3 S+ 0 0 20 -2,-0.3 2,-2.1 -7,-0.2 -10,-0.3 0.887 79.4 174.6 65.3 45.4 34.8 9.9 25.5 84 102 A D < + 0 0 0 -3,-0.8 2,-0.3 75,-0.2 -1,-0.2 -0.483 32.8 115.4 -83.0 76.8 37.7 8.4 27.4 85 103 A I - 0 0 0 -2,-2.1 -12,-2.1 -47,-0.3 2,-0.3 -0.993 37.1-179.9-144.5 146.7 39.9 11.4 27.3 86 104 A M E -MO 37 72C 0 -49,-2.3 -49,-2.6 -2,-0.3 2,-0.4 -0.990 16.7-145.1-146.7 145.6 41.3 13.7 30.0 87 105 A L E -MO 36 71C 0 -16,-2.0 -16,-3.1 -2,-0.3 2,-0.4 -0.888 12.2-160.4-112.4 143.1 43.6 16.8 30.0 88 106 A I E -MO 35 70C 0 -53,-2.7 -53,-2.3 -2,-0.4 2,-0.4 -0.995 5.8-151.6-124.4 131.5 46.1 17.4 32.8 89 107 A K E -MO 34 69C 48 -20,-2.9 -21,-3.1 -2,-0.4 -20,-1.0 -0.841 20.0-131.2-101.2 139.7 47.5 20.8 33.4 90 108 A L E - O 0 67C 1 -57,-2.7 -23,-0.2 -2,-0.4 3,-0.1 -0.612 11.9-126.1 -89.6 150.7 51.0 20.8 35.0 91 109 A K S S+ 0 0 123 -25,-2.8 2,-0.3 -2,-0.2 -1,-0.1 0.875 97.6 11.4 -64.0 -38.7 51.8 23.0 38.0 92 110 A S S S- 0 0 72 -26,-0.3 -1,-0.1 -60,-0.1 2,-0.1 -0.933 95.1 -94.6-135.3 160.4 54.8 24.4 36.1 93 111 A A - 0 0 51 -2,-0.3 -60,-0.2 1,-0.1 2,-0.2 -0.419 38.4-120.3 -75.3 151.8 55.8 24.2 32.5 94 112 A A - 0 0 8 -62,-2.8 2,-0.6 -2,-0.1 -1,-0.1 -0.559 24.0-113.8 -87.4 156.9 58.2 21.5 31.4 95 113 A S - 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