==== 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 HYDROLASE/HYDROLASE INHIBITOR 07-AUG-97 1AQ7 . COMPND 2 MOLECULE: TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR B.SANDLER,M.MURAKAMI,J.CLARDY . 225 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9070.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 144 64.0 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 32.0 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 . 18 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 9.8 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 . 0 0.0 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 2 1 6 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 3,-0.6 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 116.0 15.6 9.1 1.9 2 17 A V B 3 -A 171 0A 8 169,-3.3 169,-1.5 1,-0.2 123,-0.1 -0.721 360.0 -2.7 -89.0 134.0 11.8 9.3 2.5 3 18 A G T 3 S+ 0 0 44 121,-0.7 -1,-0.2 -2,-0.4 169,-0.1 0.705 103.1 123.2 63.3 21.1 9.5 7.9 -0.1 4 19 A G < - 0 0 29 -3,-0.6 2,-0.3 167,-0.2 134,-0.2 0.205 53.4-121.1 -88.4-146.0 12.3 7.0 -2.4 5 20 A Y E -B 137 0B 98 132,-1.5 132,-3.4 -3,-0.1 2,-0.2 -0.989 33.4 -77.4-160.4 156.1 13.2 3.6 -3.9 6 21 A T E -B 136 0B 69 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.400 36.2-152.9 -61.3 122.3 16.1 1.1 -4.0 7 22 A a - 0 0 17 128,-2.3 -1,-0.2 -2,-0.2 129,-0.1 0.908 38.6-115.7 -61.9 -43.6 18.6 2.5 -6.5 8 23 A G > - 0 0 25 127,-0.5 3,-2.1 45,-0.1 4,-0.2 0.049 50.9 -44.8 108.7 137.3 20.0 -0.9 -7.4 9 24 A A T 3 S- 0 0 55 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.061 120.6 -21.4 -41.0 111.0 23.6 -2.1 -6.7 10 25 A N T 3 S+ 0 0 19 42,-0.3 -1,-0.3 2,-0.1 43,-0.1 0.724 86.7 137.4 57.2 32.1 26.1 0.6 -7.7 11 26 A T S < S+ 0 0 83 -3,-2.1 -2,-0.1 1,-0.3 -1,-0.1 0.364 75.9 49.5 -82.7 2.3 23.8 2.5 -10.0 12 27 A V S > S+ 0 0 6 -4,-0.2 3,-2.3 87,-0.1 -1,-0.3 -0.567 71.9 174.8-139.6 68.4 25.2 5.6 -8.4 13 28 A P T 3 S+ 0 0 31 0, 0.0 88,-1.0 0, 0.0 38,-0.3 0.653 75.9 57.0 -51.2 -24.4 29.0 5.0 -8.7 14 29 A Y T 3 S+ 0 0 20 86,-0.2 15,-2.2 88,-0.1 2,-0.3 0.546 82.4 104.9 -87.7 -10.9 29.8 8.5 -7.3 15 30 A Q E < -J 28 0C 4 -3,-2.3 36,-0.6 13,-0.2 37,-0.4 -0.578 50.6-179.1 -74.3 131.5 27.9 8.0 -4.1 16 31 A V E -JK 27 50C 0 11,-2.4 11,-1.3 -2,-0.3 2,-0.4 -0.885 22.5-132.8-129.5 160.1 30.1 7.3 -1.1 17 32 A S E -JK 26 49C 0 32,-1.8 32,-2.2 -2,-0.3 2,-0.5 -0.969 13.3-142.1-116.4 126.8 29.5 6.6 2.6 18 33 A L E -JK 25 48C 0 7,-3.2 6,-2.3 -2,-0.4 7,-1.0 -0.776 27.1-161.0 -87.1 127.7 31.4 8.4 5.4 19 34 A N E +JK 23 47C 11 28,-1.6 28,-2.3 -2,-0.5 4,-0.2 -0.933 34.3 167.0-121.8 139.8 32.2 6.0 8.1 20 37 A S S S- 0 0 37 2,-2.6 3,-0.1 -2,-0.4 26,-0.1 -0.332 96.4 -52.3-136.3 46.8 33.1 6.4 11.8 21 38 A G S S+ 0 0 71 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.421 140.3 34.5 91.4 0.1 32.6 2.8 12.9 22 39 A Y S S- 0 0 130 -4,-0.0 -2,-2.6 0, 0.0 2,-0.3 -0.921 103.0 -83.6-175.4 154.3 29.2 3.4 11.3 23 40 A H E +J 19 0C 42 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.521 49.7 156.7 -68.5 130.5 27.7 5.3 8.4 24 41 A F E + 0 0 32 -6,-2.3 2,-0.3 1,-0.4 151,-0.2 0.470 59.2 10.4-133.3 -9.3 27.0 8.9 9.4 25 42 A b E -J 18 0C 4 -7,-1.0 -7,-3.2 151,-0.1 -1,-0.4 -0.988 61.6-122.7-165.2 162.5 26.9 10.8 6.1 26 43 A G E +J 17 0C 1 151,-4.3 12,-0.4 -2,-0.3 2,-0.3 -0.475 28.4 179.4-103.2 175.4 26.9 10.6 2.3 27 44 A G E -J 16 0C 0 -11,-1.3 -11,-2.4 -2,-0.2 2,-0.4 -0.988 23.1-119.5-169.2 167.0 29.3 12.0 -0.2 28 45 A S E -JL 15 36C 1 8,-2.5 8,-2.9 -2,-0.3 2,-0.5 -0.970 18.3-135.0-125.1 131.3 30.2 12.4 -3.9 29 46 A L E + L 0 35C 0 -15,-2.2 74,-3.1 -2,-0.4 6,-0.2 -0.704 25.7 171.8 -81.6 123.7 33.4 11.3 -5.7 30 47 A I E - 0 0 21 4,-2.7 2,-0.3 -2,-0.5 5,-0.2 0.573 68.5 -8.3-107.3 -16.2 34.6 14.1 -7.9 31 48 A N E > S- L 0 34C 55 3,-1.1 3,-1.1 73,-0.1 -1,-0.4 -0.937 90.7 -76.4-167.3 168.6 38.0 12.6 -8.9 32 49 A S T 3 S+ 0 0 48 -2,-0.3 62,-3.1 1,-0.2 60,-0.1 0.604 129.2 27.1 -52.7 -13.9 40.1 9.5 -7.9 33 50 A Q T 3 S+ 0 0 56 60,-0.2 57,-2.8 1,-0.1 2,-0.4 0.412 109.1 72.8-132.5 7.0 41.2 11.3 -4.7 34 51 A W E < -LM 31 89C 9 -3,-1.1 -4,-2.7 55,-0.2 -3,-1.1 -0.967 47.1-169.9-133.9 142.6 38.5 13.8 -3.7 35 52 A V E -LM 29 88C 0 53,-2.0 53,-3.0 -2,-0.4 2,-0.5 -0.968 13.6-146.4-127.3 135.9 35.0 13.7 -2.2 36 53 A V E +LM 28 87C 0 -8,-2.9 -8,-2.5 -2,-0.4 2,-0.2 -0.874 35.1 144.9-101.6 133.2 32.5 16.5 -1.9 37 54 A S E - M 0 86C 0 49,-3.0 49,-2.7 -2,-0.5 2,-0.3 -0.761 50.4 -66.6-147.9-168.5 30.3 16.4 1.2 38 55 A A > - 0 0 0 -12,-0.4 3,-1.7 47,-0.3 47,-0.3 -0.689 32.9-131.6 -91.7 145.9 28.6 18.7 3.7 39 56 A A G > S+ 0 0 4 -2,-0.3 3,-1.1 1,-0.3 -1,-0.1 0.766 109.3 63.8 -65.7 -24.0 30.6 20.8 6.2 40 57 A H G 3 S+ 0 0 35 1,-0.3 -1,-0.3 41,-0.1 137,-0.1 0.577 90.3 68.1 -76.9 -4.8 28.2 19.5 8.9 41 58 A b G < S+ 0 0 2 -3,-1.7 -1,-0.3 -15,-0.0 -2,-0.1 0.085 77.4 128.4 -96.4 18.3 29.5 16.0 8.1 42 59 A Y < + 0 0 111 -3,-1.1 2,-0.2 -5,-0.0 -3,-0.0 -0.462 18.7 132.4 -79.1 152.7 32.9 16.9 9.5 43 60 A K > - 0 0 63 -2,-0.1 3,-0.6 27,-0.0 -2,-0.0 -0.789 54.4 -91.8 173.4 148.6 34.8 14.8 12.1 44 61 A S T 3 S+ 0 0 98 -2,-0.2 25,-0.0 1,-0.2 23,-0.0 -0.306 100.4 22.9 -71.2 159.8 38.3 13.5 12.5 45 62 A G T 3 S+ 0 0 76 1,-0.2 -1,-0.2 22,-0.1 2,-0.1 0.753 76.6 176.6 57.2 34.0 39.3 10.1 11.2 46 63 A I < - 0 0 1 -3,-0.6 21,-2.8 -26,-0.1 2,-0.6 -0.378 19.8-148.8 -69.4 142.5 36.6 9.6 8.6 47 64 A Q E -KN 19 66C 51 -28,-2.3 -28,-1.6 19,-0.2 2,-0.3 -0.951 11.1-145.0-115.1 110.7 36.8 6.4 6.6 48 65 A V E -KN 18 65C 0 17,-2.4 17,-3.3 -2,-0.6 2,-0.6 -0.573 9.8-159.4 -76.7 132.9 35.4 6.8 3.0 49 66 A R E -KN 17 64C 51 -32,-2.2 -32,-1.8 -2,-0.3 3,-0.4 -0.940 10.9-173.2-118.5 110.2 33.6 3.7 1.6 50 67 A L E +KN 16 63C 0 13,-2.9 13,-2.2 -2,-0.6 -34,-0.1 -0.736 62.8 29.2-103.6 150.5 33.2 3.5 -2.2 51 69 A G S S+ 0 0 5 -36,-0.6 10,-0.2 48,-0.3 2,-0.2 0.770 84.9 152.3 76.1 26.8 31.3 1.0 -4.3 52 70 A E + 0 0 7 -37,-0.4 -42,-0.3 -3,-0.4 -1,-0.2 -0.584 20.4 150.1 -91.0 152.0 28.8 0.5 -1.5 53 71 A D S S+ 0 0 11 4,-0.3 2,-1.0 -2,-0.2 82,-0.5 0.371 80.5 35.8-139.5 -62.8 25.1 -0.6 -1.9 54 72 A N B > S-P 134 0D 22 3,-0.3 3,-1.6 80,-0.2 80,-0.3 -0.851 70.8-170.2 -98.0 97.2 24.3 -2.5 1.3 55 73 A I T 3 S+ 0 0 26 78,-2.4 -1,-0.2 -2,-1.0 79,-0.1 0.676 83.0 59.0 -63.4 -15.3 26.3 -0.6 3.8 56 74 A N T 3 S+ 0 0 109 77,-0.2 2,-0.4 1,-0.1 -1,-0.3 0.585 106.3 52.3 -89.7 -7.3 25.6 -3.3 6.4 57 75 A V S < S- 0 0 71 -3,-1.6 2,-0.7 76,-0.2 -4,-0.3 -0.988 78.6-128.8-135.0 132.6 27.2 -6.1 4.3 58 76 A V + 0 0 110 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.714 29.0 178.3 -76.6 113.5 30.6 -6.4 2.6 59 77 A E - 0 0 94 -2,-0.7 -1,-0.2 -5,-0.1 -4,-0.0 0.567 45.4-110.0 -95.8 -10.7 29.6 -7.3 -0.9 60 78 A G S S+ 0 0 59 -9,-0.0 -2,-0.1 0, 0.0 -9,-0.0 0.310 101.8 81.0 103.4 -10.7 33.1 -7.5 -2.4 61 79 A N + 0 0 64 -10,-0.2 2,-0.1 38,-0.0 38,-0.1 0.370 68.7 109.8-107.3 1.8 33.1 -4.4 -4.7 62 80 A E - 0 0 28 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.366 50.1-158.1 -78.6 158.8 33.8 -1.8 -1.9 63 81 A Q E -N 50 0C 40 -13,-2.2 -13,-2.9 -2,-0.1 2,-0.7 -0.971 7.2-158.2-137.6 111.1 36.9 0.2 -1.4 64 82 A F E +N 49 0C 81 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.867 18.4 173.5 -95.5 116.0 37.5 1.6 2.1 65 83 A I E -N 48 0C 14 -17,-3.3 -17,-2.4 -2,-0.7 2,-0.1 -0.984 28.4-128.1-128.5 123.0 39.9 4.5 2.0 66 84 A S E -N 47 0C 62 -2,-0.4 25,-3.0 -19,-0.3 2,-0.3 -0.371 28.3-115.0 -64.8 142.3 40.7 6.7 5.0 67 85 A A E -O 90 0C 16 -21,-2.8 23,-0.3 23,-0.2 3,-0.2 -0.639 19.5-160.7 -77.7 133.3 40.3 10.4 4.5 68 86 A S E S- 0 0 38 21,-3.4 2,-0.3 1,-0.4 22,-0.2 0.638 77.2 -1.0 -87.8 -17.4 43.7 12.1 4.8 69 87 A K E -O 89 0C 81 20,-1.1 20,-2.3 -23,-0.1 2,-0.5 -0.910 57.2-152.2-171.6 138.4 42.0 15.5 5.4 70 88 A S E -O 88 0C 23 -2,-0.3 2,-0.7 18,-0.2 18,-0.2 -0.962 18.1-166.6-120.2 106.3 38.5 16.8 5.6 71 89 A I E -O 87 0C 39 16,-3.5 16,-2.9 -2,-0.5 2,-0.2 -0.863 2.8-160.2-101.1 107.1 38.3 20.5 4.6 72 90 A V E -O 86 0C 52 -2,-0.7 14,-0.2 14,-0.3 12,-0.1 -0.509 40.5 -86.5 -79.7 151.9 35.1 22.4 5.5 73 91 A H > - 0 0 20 12,-2.2 3,-1.9 10,-0.3 -1,-0.1 -0.378 35.9-126.6 -58.1 135.5 34.4 25.6 3.6 74 92 A P T 3 S+ 0 0 104 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.773 108.8 48.5 -55.5 -28.5 36.1 28.5 5.4 75 93 A S T 3 S+ 0 0 74 8,-0.1 2,-0.2 2,-0.1 -2,-0.1 0.134 78.5 144.9-100.6 19.6 32.8 30.4 5.6 76 94 A Y < - 0 0 56 -3,-1.9 2,-0.7 9,-0.1 7,-0.2 -0.384 37.9-152.2 -62.9 127.5 30.7 27.6 6.9 77 95 A N > - 0 0 58 5,-2.9 4,-2.8 -2,-0.2 5,-0.4 -0.896 4.4-163.6-104.6 108.4 28.0 28.7 9.4 78 96 A S T 4 S+ 0 0 71 -2,-0.7 -1,-0.1 1,-0.2 -2,-0.0 0.729 86.7 50.0 -61.9 -26.5 27.1 25.9 11.8 79 97 A N T 4 S+ 0 0 133 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.956 127.1 19.4 -78.0 -55.4 23.8 27.6 12.9 80 98 A T T 4 S- 0 0 63 2,-0.1 -2,-0.2 145,-0.0 3,-0.1 0.701 96.7-128.2 -86.9 -24.8 22.2 28.3 9.5 81 99 A L >< + 0 0 2 -4,-2.8 3,-0.9 1,-0.3 2,-0.3 0.732 47.9 164.0 78.3 24.5 24.3 25.8 7.5 82 100 A N T 3 + 0 0 35 -5,-0.4 -5,-2.9 1,-0.3 -1,-0.3 -0.589 69.1 20.4 -71.8 132.7 25.2 28.5 5.0 83 101 A N T 3 S+ 0 0 17 -2,-0.3 2,-1.9 76,-0.3 -10,-0.3 0.898 81.8 174.9 70.5 42.7 28.3 27.3 3.0 84 102 A D < + 0 0 1 -3,-0.9 2,-0.3 75,-0.3 123,-0.2 -0.505 32.0 113.5 -84.0 71.8 27.5 23.7 4.0 85 103 A I - 0 0 0 -2,-1.9 -12,-2.2 -47,-0.3 2,-0.3 -0.980 38.6-175.9-141.8 150.3 30.2 22.0 1.8 86 104 A M E -MO 37 72C 0 -49,-2.7 -49,-3.0 -2,-0.3 2,-0.5 -0.994 16.2-143.8-150.9 139.3 33.3 20.0 2.6 87 105 A L E -MO 36 71C 0 -16,-2.9 -16,-3.5 -2,-0.3 2,-0.5 -0.902 13.8-164.2-106.2 130.4 36.2 18.5 0.6 88 106 A I E -MO 35 70C 0 -53,-3.0 -53,-2.0 -2,-0.5 2,-0.4 -0.955 6.3-153.2-118.8 116.5 37.7 15.2 1.7 89 107 A K E -MO 34 69C 43 -20,-2.3 -21,-3.4 -2,-0.5 -20,-1.1 -0.726 20.2-124.8 -88.3 135.0 41.0 14.1 0.3 90 108 A L E - O 0 67C 0 -57,-2.8 -23,-0.2 -2,-0.4 -24,-0.1 -0.613 9.9-130.8 -82.4 136.3 41.6 10.3 0.2 91 109 A K S S+ 0 0 144 -25,-3.0 2,-0.3 -2,-0.3 -1,-0.1 0.786 98.1 9.7 -52.1 -28.2 44.7 8.9 1.8 92 110 A S S S- 0 0 63 -26,-0.3 -1,-0.1 -60,-0.1 2,-0.1 -0.986 95.6 -87.8-151.1 153.4 45.1 7.1 -1.5 93 111 A A - 0 0 55 -2,-0.3 -60,-0.2 1,-0.1 2,-0.1 -0.369 43.4-124.2 -65.0 136.9 43.6 7.2 -5.0 94 112 A A - 0 0 8 -62,-3.1 2,-0.9 -63,-0.1 -1,-0.1 -0.483 22.8-112.5 -79.4 151.9 40.5 5.0 -5.4 95 113 A S - 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