==== 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 1GI3 . 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) . 9216.0 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 . 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 . 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 0.000 360.0 360.0 360.0 128.0 53.0 -3.7 25.1 2 17 A V B +A 171 0A 11 169,-2.6 169,-1.9 1,-0.2 123,-0.1 -0.889 360.0 9.6-106.6 134.5 52.9 -7.4 23.9 3 18 A G S S+ 0 0 46 121,-0.5 -1,-0.2 -2,-0.4 2,-0.1 0.680 102.6 120.2 71.4 18.6 55.0 -8.3 20.8 4 19 A G - 0 0 32 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.152 55.9-122.5-100.1-166.7 56.7 -4.9 20.7 5 20 A Y E -B 137 0B 90 132,-2.4 132,-2.9 -3,-0.1 2,-0.5 -0.895 34.7 -82.6-135.5 168.0 60.4 -3.9 21.0 6 21 A T E -B 136 0B 72 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.580 36.9-148.5 -73.4 123.7 62.6 -1.7 23.2 7 22 A a - 0 0 18 128,-2.0 -1,-0.2 -2,-0.5 129,-0.1 0.902 35.5-113.2 -59.9 -45.1 62.2 1.9 22.0 8 23 A G > - 0 0 29 127,-0.5 3,-1.8 -3,-0.1 4,-0.3 0.067 49.7 -58.9 114.4 134.8 65.7 3.1 22.9 9 24 A A T 3 S- 0 0 57 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.150 118.0 -8.7 -51.8 132.8 66.1 5.8 25.6 10 25 A N T 3 S+ 0 0 33 42,-0.3 -1,-0.3 2,-0.1 43,-0.1 0.666 90.5 125.6 53.2 27.6 64.3 9.0 25.0 11 26 A T S < S+ 0 0 80 -3,-1.8 -2,-0.1 1,-0.3 -1,-0.1 0.622 76.5 49.4 -84.3 -11.4 63.4 8.1 21.4 12 27 A V S > S+ 0 0 9 -4,-0.3 3,-1.7 1,-0.1 -1,-0.3 -0.695 73.6 174.1-122.4 74.1 59.7 8.9 22.2 13 28 A P T 3 S+ 0 0 32 0, 0.0 88,-1.1 0, 0.0 38,-0.3 0.646 72.1 56.1 -64.6 -16.5 60.2 12.3 23.9 14 29 A Y T 3 S+ 0 0 23 86,-0.2 15,-2.3 88,-0.1 2,-0.2 0.519 81.3 108.1 -92.6 -8.1 56.5 13.1 24.4 15 30 A Q E < -J 28 0C 7 -3,-1.7 36,-0.4 13,-0.2 37,-0.4 -0.492 47.9-175.4 -70.0 132.1 55.8 9.9 26.4 16 31 A V E -J 27 0C 0 11,-2.0 11,-1.1 -2,-0.2 2,-0.4 -0.885 20.1-138.3-125.0 161.5 55.1 10.5 30.1 17 32 A S E -JK 26 49C 0 32,-2.0 32,-2.7 -2,-0.3 2,-0.6 -0.953 15.6-141.6-114.7 136.0 54.6 8.0 33.0 18 33 A L E -JK 25 48C 0 7,-2.9 6,-2.4 -2,-0.4 7,-1.1 -0.902 27.4-168.5-100.5 125.3 51.8 8.9 35.5 19 34 A N E +JK 23 47C 17 28,-2.8 28,-2.4 -2,-0.6 4,-0.2 -0.958 32.8 168.3-122.1 136.2 53.1 7.9 38.9 20 37 A S S S- 0 0 35 2,-2.1 3,-0.1 -2,-0.4 26,-0.1 -0.381 96.9 -48.7-134.6 46.4 51.3 7.6 42.4 21 38 A G S S+ 0 0 72 1,-0.1 2,-0.3 26,-0.1 -2,-0.1 0.424 140.6 33.8 97.7 -1.9 54.2 5.7 44.1 22 39 A Y S S- 0 0 134 -4,-0.0 -2,-2.1 0, 0.0 2,-0.4 -0.920 102.5 -86.8-170.8 159.2 54.3 3.3 41.1 23 40 A H E +J 19 0C 31 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.630 50.5 160.4 -76.4 126.5 53.7 3.7 37.3 24 41 A F E + 0 0 31 -6,-2.4 2,-0.3 1,-0.4 151,-0.2 0.650 59.0 3.3-123.4 -25.7 49.9 3.2 36.7 25 42 A b E -J 18 0C 8 -7,-1.1 -7,-2.9 151,-0.1 -1,-0.4 -0.973 61.5-124.1-153.8 168.3 49.3 4.9 33.2 26 43 A G E +J 17 0C 1 151,-2.7 12,-0.4 -2,-0.3 2,-0.3 -0.484 26.8 178.6-105.1 178.0 51.0 6.6 30.3 27 44 A G E -J 16 0C 0 -11,-1.1 -11,-2.0 -2,-0.2 2,-0.4 -0.950 24.1-115.9-167.4 175.3 50.2 10.1 28.9 28 45 A S E -JL 15 36C 0 8,-2.3 8,-2.2 -2,-0.3 2,-0.5 -0.993 18.7-130.7-130.1 131.7 51.4 12.5 26.1 29 46 A L E + L 0 35C 1 -15,-2.3 74,-2.1 -2,-0.4 6,-0.2 -0.678 27.9 172.8 -79.1 121.4 53.0 15.9 26.5 30 47 A I E - 0 0 18 4,-2.1 2,-0.3 -2,-0.5 5,-0.2 0.608 69.0 -8.6-106.3 -14.1 51.2 18.4 24.2 31 48 A N E > S- L 0 34C 45 3,-1.2 3,-0.6 70,-0.1 -1,-0.3 -0.929 91.6 -79.0-162.1 179.4 52.8 21.7 25.4 32 49 A S T 3 S+ 0 0 45 -2,-0.3 62,-2.8 1,-0.2 60,-0.1 0.637 127.0 30.5 -71.4 -6.5 55.1 22.5 28.3 33 50 A Q T 3 S+ 0 0 61 60,-0.2 57,-2.8 1,-0.1 2,-0.4 0.411 110.0 67.8-127.6 3.1 52.3 22.6 30.9 34 51 A W E < -LM 31 89C 9 -3,-0.6 -4,-2.1 55,-0.2 -3,-1.2 -0.979 48.3-174.4-132.5 141.7 49.7 20.1 29.7 35 52 A V E -LM 29 88C 0 53,-2.2 53,-2.4 -2,-0.4 2,-0.4 -0.938 15.3-145.9-124.5 147.8 49.6 16.3 29.3 36 53 A V E +LM 28 87C 0 -8,-2.2 -8,-2.3 -2,-0.3 2,-0.2 -0.944 33.1 146.8-115.7 138.3 46.7 14.3 27.6 37 54 A S E - M 0 86C 0 49,-2.5 49,-2.3 -2,-0.4 2,-0.3 -0.750 51.1 -65.6-148.7-166.2 45.9 10.8 29.0 38 55 A A > - 0 0 0 -12,-0.4 3,-2.0 47,-0.3 47,-0.3 -0.731 32.2-130.6 -96.1 141.6 42.7 8.7 29.5 39 56 A A G > S+ 0 0 3 -2,-0.3 3,-1.7 1,-0.3 -1,-0.1 0.839 107.7 64.0 -59.7 -31.8 39.9 9.6 31.8 40 57 A H G 3 S+ 0 0 67 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.544 93.3 63.8 -72.5 -1.2 40.0 6.1 33.3 41 58 A b G < S+ 0 0 5 -3,-2.0 -1,-0.3 -15,-0.0 -2,-0.2 0.414 78.5 127.5 -96.2 -1.7 43.5 6.9 34.6 42 59 A Y < + 0 0 123 -3,-1.7 2,-0.3 -4,-0.2 -3,-0.0 -0.234 20.2 129.3 -60.2 144.9 42.2 9.6 36.8 43 60 A K - 0 0 55 3,-0.0 3,-0.2 0, 0.0 2,-0.2 -0.905 54.8-100.7-177.6 167.5 43.1 9.7 40.6 44 61 A S S S+ 0 0 97 -2,-0.3 25,-0.0 1,-0.2 0, 0.0 -0.550 96.0 49.1 -98.3 168.7 44.4 12.4 42.9 45 62 A G S S+ 0 0 68 1,-0.2 2,-0.5 -2,-0.2 -1,-0.2 0.960 72.3 164.8 71.7 47.1 48.1 12.5 43.9 46 63 A I - 0 0 10 -3,-0.2 21,-2.2 21,-0.2 2,-0.5 -0.839 22.1-167.7-101.7 134.8 49.5 12.2 40.4 47 64 A Q E -KN 19 66C 51 -28,-2.4 -28,-2.8 -2,-0.5 2,-0.5 -0.971 18.0-140.6-115.7 132.7 53.2 13.0 39.8 48 65 A V E -KN 18 65C 0 17,-3.2 17,-2.5 -2,-0.5 2,-0.6 -0.835 11.9-156.5 -96.5 128.9 54.0 13.3 36.0 49 65AA R E -KN 17 64C 50 -32,-2.7 -32,-2.0 -2,-0.5 3,-0.3 -0.939 13.1-176.1-113.6 113.0 57.4 11.8 35.0 50 66 A L E + N 0 63C 2 13,-2.5 13,-1.9 -2,-0.6 -34,-0.1 -0.638 62.0 29.2-102.2 158.3 58.9 13.2 31.8 51 69 A G S S+ 0 0 6 -36,-0.4 2,-0.2 -38,-0.3 -1,-0.2 0.729 85.6 153.2 63.2 27.1 62.2 12.1 30.1 52 70 A E + 0 0 11 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.521 22.1 149.6 -88.6 152.3 61.9 8.6 31.4 53 71 A D S S+ 0 0 16 1,-0.3 2,-0.8 4,-0.2 82,-0.4 0.323 79.9 34.2-140.2 -69.0 63.2 5.3 30.0 54 72 A N S > S- 0 0 22 3,-0.2 3,-1.0 80,-0.2 -1,-0.3 -0.850 72.5-163.9 -93.1 109.6 63.9 2.9 32.9 55 73 A I T 3 S+ 0 0 24 78,-2.2 -1,-0.1 -2,-0.8 79,-0.1 0.548 83.9 54.5 -72.8 -7.2 61.1 3.9 35.4 56 74 A N T 3 S+ 0 0 122 77,-0.2 2,-0.3 1,-0.1 -1,-0.2 0.472 106.5 53.2-104.5 -1.3 62.8 2.2 38.3 57 75 A V S < S- 0 0 68 -3,-1.0 2,-0.6 76,-0.2 -4,-0.2 -0.998 74.6-133.6-130.9 135.0 66.2 4.0 38.1 58 76 A V + 0 0 112 -2,-0.3 3,-0.1 1,-0.2 -3,-0.1 -0.792 38.2 160.9 -85.9 125.3 67.0 7.8 37.9 59 77 A E - 0 0 110 -2,-0.6 -1,-0.2 1,-0.3 2,-0.1 0.393 57.0 -82.4-124.1 -5.0 69.5 7.9 34.9 60 78 A G S S+ 0 0 36 -9,-0.0 -1,-0.3 0, 0.0 3,-0.1 -0.131 104.7 63.8 110.7 150.1 69.4 11.5 34.0 61 79 A N S S+ 0 0 67 1,-0.3 2,-0.2 -2,-0.1 -9,-0.1 0.208 70.2 130.5 85.2 -6.7 66.9 13.5 31.8 62 80 A E - 0 0 32 -13,-0.0 2,-0.4 2,-0.0 -1,-0.3 -0.472 36.4-171.8 -77.8 146.3 64.0 12.9 34.1 63 81 A Q E -N 50 0C 37 -13,-1.9 -13,-2.5 -2,-0.2 2,-0.5 -0.992 6.1-162.7-132.9 122.9 61.8 15.8 35.2 64 82 A F E +N 49 0C 78 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.963 17.3 169.9-109.8 123.3 59.2 14.9 38.0 65 83 A I E -N 48 0C 15 -17,-2.5 -17,-3.2 -2,-0.5 2,-0.1 -0.996 30.3-123.6-134.1 139.1 56.4 17.5 38.2 66 84 A S E -N 47 0C 54 -2,-0.4 25,-2.8 -19,-0.3 2,-0.3 -0.493 30.2-109.0 -80.8 152.8 53.2 17.2 40.2 67 85 A A E -O 90 0C 23 -21,-2.2 23,-0.3 23,-0.2 -21,-0.2 -0.659 22.1-164.0 -79.1 136.0 49.8 17.7 38.5 68 86 A S E S- 0 0 74 21,-2.9 2,-0.3 1,-0.4 22,-0.2 0.851 75.2 -10.6 -86.2 -46.1 48.1 21.0 39.5 69 87 A K E -O 89 0C 92 20,-1.0 20,-2.6 2,-0.0 2,-0.4 -0.979 57.1-148.4-150.2 157.4 44.6 19.8 38.1 70 88 A S E -O 88 0C 31 -2,-0.3 2,-0.6 18,-0.2 18,-0.3 -0.993 12.9-158.8-128.1 131.5 43.3 16.9 36.0 71 89 A I E -O 87 0C 32 16,-3.2 16,-2.2 -2,-0.4 2,-0.2 -0.942 5.3-160.8-117.2 106.1 40.2 17.6 33.8 72 90 A V E -O 86 0C 45 -2,-0.6 14,-0.2 14,-0.2 12,-0.1 -0.625 40.0 -92.4 -83.2 146.3 38.2 14.5 32.9 73 91 A H > - 0 0 22 12,-2.0 3,-1.8 10,-0.3 -1,-0.1 -0.382 33.9-129.0 -57.5 132.8 36.0 15.0 29.8 74 92 A P T 3 S+ 0 0 107 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.779 107.3 47.6 -57.1 -29.3 32.5 16.1 31.2 75 93 A S T 3 S+ 0 0 75 8,-0.1 2,-0.2 2,-0.1 -2,-0.1 0.155 77.6 136.5-100.8 18.8 30.8 13.3 29.1 76 94 A Y < - 0 0 56 -3,-1.8 2,-0.5 9,-0.1 7,-0.2 -0.468 39.1-159.2 -64.6 134.2 33.2 10.5 30.0 77 95 A N B >> -P 82 0D 66 5,-1.8 4,-2.4 -2,-0.2 5,-0.5 -0.970 7.6-159.6-118.4 113.7 31.1 7.3 30.7 78 96 A S T 45S+ 0 0 83 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.628 88.9 56.4 -72.2 -10.8 33.0 4.7 32.8 79 97 A N T 45S+ 0 0 148 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.826 124.2 20.0 -90.3 -32.6 30.8 1.9 31.7 80 98 A T T 45S- 0 0 67 -3,-0.3 -2,-0.2 2,-0.1 77,-0.1 0.657 94.4-132.6-106.5 -18.8 31.3 2.3 27.9 81 99 A L T ><5 + 0 0 32 -4,-2.4 3,-0.8 1,-0.3 2,-0.2 0.658 48.1 159.8 72.8 23.8 34.6 4.3 28.1 82 100 A N B 3 < +P 77 0D 36 -5,-0.5 -5,-1.8 1,-0.3 -1,-0.3 -0.548 66.8 18.4 -72.3 143.3 33.1 6.7 25.6 83 101 A N T 3 S+ 0 0 19 -7,-0.2 2,-2.1 1,-0.2 -10,-0.3 0.888 80.3 174.3 61.8 44.6 35.0 10.1 25.8 84 102 A D < + 0 0 0 -3,-0.8 2,-0.3 75,-0.2 -1,-0.2 -0.459 33.0 113.9 -81.6 71.7 37.9 8.4 27.5 85 103 A I - 0 0 0 -2,-2.1 -12,-2.0 -47,-0.3 2,-0.3 -0.996 38.1-179.5-142.6 145.9 40.2 11.5 27.5 86 104 A M E -MO 37 72C 0 -49,-2.3 -49,-2.5 -2,-0.3 2,-0.4 -0.994 16.8-144.8-145.8 144.2 41.6 13.7 30.4 87 105 A L E -MO 36 71C 0 -16,-2.2 -16,-3.2 -2,-0.3 2,-0.4 -0.900 11.8-161.9-110.8 140.4 43.9 16.7 30.4 88 106 A I E -MO 35 70C 0 -53,-2.4 -53,-2.2 -2,-0.4 2,-0.4 -0.993 7.3-151.0-122.8 127.9 46.5 17.3 33.3 89 107 A K E -MO 34 69C 44 -20,-2.6 -21,-2.9 -2,-0.4 -20,-1.0 -0.823 21.3-129.7 -97.4 138.9 47.9 20.7 33.9 90 108 A L E - O 0 67C 1 -57,-2.8 -23,-0.2 -2,-0.4 -24,-0.1 -0.611 12.2-124.1 -88.1 149.0 51.5 20.6 35.4 91 109 A K S S+ 0 0 136 -25,-2.8 2,-0.3 -2,-0.2 -1,-0.1 0.875 97.1 8.8 -59.9 -38.5 52.3 22.6 38.5 92 110 A S S S- 0 0 64 -26,-0.3 2,-0.1 -60,-0.1 -1,-0.1 -0.938 96.3 -89.9-136.8 161.0 55.3 24.2 36.6 93 111 A A - 0 0 51 -2,-0.3 -60,-0.2 1,-0.1 2,-0.1 -0.426 40.4-120.4 -72.4 146.5 56.2 24.1 32.9 94 112 A A - 0 0 8 -62,-2.8 2,-0.7 -2,-0.1 -1,-0.1 -0.449 24.9-114.5 -80.2 159.7 58.6 21.3 31.8 95 113 A S - 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