==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 16-NOV-11 3UNQ . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR A.TZIRIDIS,P.NEUMANN,P.KOLENKO,M.T.STUBBS . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9381.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 133 59.6 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 . 67 30.0 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 . 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 . 23 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 11 4.9 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 1 0 0 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 . 2 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 2 0, 0.0 2,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 123.0 10.7 26.9 6.7 2 17 A V B +A 171 0A 9 169,-3.0 169,-1.9 1,-0.2 123,-0.1 -0.865 360.0 8.1-102.1 130.2 7.2 27.0 5.3 3 18 A G S S+ 0 0 42 121,-0.6 -1,-0.2 -2,-0.4 169,-0.1 0.697 102.7 119.7 77.2 17.5 6.3 25.1 2.2 4 19 A G - 0 0 35 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 0.000 56.0-116.1 -96.1-157.6 9.7 23.3 2.1 5 20 A Y E -B 137 0B 99 132,-2.3 132,-3.0 -3,-0.1 2,-0.4 -0.949 34.3 -85.3-145.1 158.5 10.7 19.7 2.2 6 21 A T E -B 136 0B 74 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.549 36.3-152.1 -68.2 122.6 12.8 17.4 4.5 7 22 A a - 0 0 18 128,-2.1 -1,-0.2 -2,-0.4 129,-0.1 0.908 36.0-113.7 -63.1 -41.5 16.4 17.9 3.4 8 23 A G > - 0 0 26 127,-0.5 3,-1.9 -3,-0.1 4,-0.3 0.005 48.9 -54.8 104.3 139.1 17.6 14.4 4.4 9 24 A A T 3 S- 0 0 55 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.189 118.7 -12.4 -55.2 122.5 20.1 13.8 7.2 10 25 A N T 3 S+ 0 0 24 42,-0.4 -1,-0.3 2,-0.2 43,-0.1 0.627 90.8 127.2 64.0 21.0 23.3 15.7 6.8 11 26 A T S < S+ 0 0 84 -3,-1.9 -2,-0.1 1,-0.3 -1,-0.1 0.575 77.2 47.3 -79.5 -12.6 22.6 16.8 3.2 12 27 A V S > S+ 0 0 6 -4,-0.3 3,-2.0 87,-0.1 -1,-0.3 -0.701 75.1 171.9-122.9 74.4 23.3 20.4 4.2 13 28 A P T 3 S+ 0 0 33 0, 0.0 88,-1.6 0, 0.0 38,-0.3 0.572 71.5 57.7 -74.9 -9.9 26.5 19.7 6.1 14 29 A Y T 3 S+ 0 0 19 86,-0.2 15,-2.5 88,-0.1 2,-0.4 0.500 82.6 106.9 -88.4 -9.0 27.4 23.5 6.6 15 30 A Q E < -J 28 0C 4 -3,-2.0 36,-0.4 13,-0.2 37,-0.4 -0.573 49.7-176.7 -75.0 126.0 24.1 24.1 8.4 16 31 A V E -J 27 0C 1 11,-2.7 11,-1.3 -2,-0.4 2,-0.4 -0.844 20.6-136.2-116.8 161.7 24.4 24.6 12.1 17 32 A S E -JK 26 49C 1 32,-2.5 32,-2.8 -2,-0.3 2,-0.5 -0.944 14.4-141.5-109.3 134.5 21.9 25.1 14.9 18 33 A L E -JK 25 48C 0 7,-3.3 6,-2.5 -2,-0.4 7,-1.1 -0.886 26.0-167.9 -95.9 130.3 22.6 27.8 17.6 19 34 A N E +JK 23 47C 15 28,-2.8 28,-2.5 -2,-0.5 4,-0.2 -0.959 32.1 169.4-128.8 131.7 21.5 26.5 21.0 20 37 A S S S- 0 0 37 2,-2.3 3,-0.1 -2,-0.4 26,-0.1 -0.359 96.4 -50.0-127.1 50.2 21.0 28.2 24.4 21 38 A G S S+ 0 0 71 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.457 140.6 34.4 86.1 4.5 19.2 25.3 26.0 22 39 A Y S S- 0 0 134 -4,-0.0 -2,-2.3 0, 0.0 2,-0.3 -0.875 102.2 -86.5-175.7 153.4 16.9 25.2 23.0 23 40 A H E +J 19 0C 35 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.553 51.0 156.8 -69.7 132.5 17.4 25.8 19.2 24 41 A F E + 0 0 32 -6,-2.5 2,-0.3 1,-0.4 151,-0.2 0.558 57.2 5.8-131.7 -16.0 16.9 29.5 18.5 25 42 A b E -J 18 0C 8 -7,-1.1 -7,-3.3 151,-0.1 -1,-0.4 -0.981 61.0-122.7-160.6 161.2 18.7 30.3 15.2 26 43 A G E +J 17 0C 0 151,-3.0 12,-0.4 -2,-0.3 2,-0.3 -0.477 25.0 178.2 -97.6 178.4 20.7 28.8 12.3 27 44 A G E -J 16 0C 0 -11,-1.3 -11,-2.7 -2,-0.2 2,-0.4 -0.956 24.3-116.6-166.4 176.7 24.1 29.5 11.0 28 45 A S E -JL 15 36C 2 8,-2.4 8,-2.9 -2,-0.3 2,-0.5 -0.992 20.4-130.3-130.1 127.7 26.6 28.4 8.4 29 46 A L E + L 0 35C 0 -15,-2.5 74,-2.2 -2,-0.4 6,-0.2 -0.660 27.9 172.7 -76.9 121.3 30.0 26.8 8.9 30 47 A I E - 0 0 19 4,-2.5 2,-0.3 -2,-0.5 5,-0.2 0.609 67.9 -7.9-108.7 -17.5 32.6 28.7 6.9 31 48 A N E > S- L 0 34C 52 3,-1.3 3,-0.8 70,-0.1 -1,-0.3 -0.918 89.5 -79.6-157.8-178.6 35.8 27.1 8.2 32 49 A S T 3 S+ 0 0 37 -2,-0.3 62,-3.2 1,-0.2 60,-0.1 0.699 128.4 29.4 -62.1 -17.7 36.7 24.6 11.0 33 50 A Q T 3 S+ 0 0 79 60,-0.2 57,-2.9 1,-0.1 2,-0.4 0.416 110.5 68.2-120.6 0.6 36.6 27.4 13.6 34 51 A W E < -LM 31 89C 6 -3,-0.8 -4,-2.5 55,-0.2 -3,-1.3 -0.983 48.7-170.8-137.3 138.2 34.1 30.0 12.4 35 52 A V E -LM 29 88C 0 53,-2.5 53,-3.2 -2,-0.4 2,-0.5 -0.953 15.4-142.8-122.8 139.1 30.3 30.3 11.8 36 53 A V E +LM 28 87C 1 -8,-2.9 -8,-2.4 -2,-0.4 2,-0.2 -0.894 35.8 146.6 -98.9 131.8 28.3 33.0 10.0 37 54 A S E - M 0 86C 0 49,-2.8 49,-2.4 -2,-0.5 2,-0.3 -0.721 49.2 -69.8-143.9-167.2 24.9 33.9 11.5 38 55 A A > - 0 0 0 -12,-0.4 3,-1.6 47,-0.3 47,-0.3 -0.731 30.2-133.1 -94.1 143.5 22.6 36.9 11.9 39 56 A A G > S+ 0 0 3 -2,-0.3 3,-2.0 1,-0.3 -1,-0.1 0.833 107.6 63.1 -60.7 -32.2 23.5 39.8 14.3 40 57 A H G 3 S+ 0 0 50 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.623 93.3 63.8 -73.1 -8.0 19.9 39.6 15.6 41 58 A b G < S+ 0 0 3 -3,-1.6 -1,-0.3 -15,-0.1 -2,-0.2 0.340 78.2 131.3 -88.7 2.5 20.7 36.1 16.8 42 59 A Y < + 0 0 122 -3,-2.0 2,-0.3 -4,-0.0 -3,-0.0 -0.344 19.9 137.7 -62.0 134.7 23.3 37.4 19.2 43 60 A K > - 0 0 55 -2,-0.1 3,-0.6 0, 0.0 2,-0.1 -0.937 52.0 -96.8-158.5 163.4 23.3 36.3 22.8 44 61 A S T 3 S+ 0 0 96 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.416 99.7 27.3 -71.2 157.9 25.9 35.2 25.4 45 62 A G T 3 S+ 0 0 76 1,-0.2 -1,-0.2 22,-0.1 2,-0.1 0.725 76.0 175.1 66.0 28.7 26.7 31.5 25.9 46 63 A I < - 0 0 2 -3,-0.6 21,-2.8 -26,-0.1 2,-0.5 -0.442 18.5-154.8 -66.1 135.9 25.8 30.2 22.5 47 64 A Q E -KN 19 66C 52 -28,-2.5 -28,-2.8 19,-0.2 2,-0.5 -0.977 11.5-143.4-107.8 127.5 26.5 26.5 21.8 48 65 A V E -KN 18 65C 0 17,-2.9 17,-2.6 -2,-0.5 2,-0.6 -0.780 10.0-158.3 -91.9 130.0 27.0 25.7 18.2 49 66 A R E -KN 17 64C 49 -32,-2.8 -32,-2.5 -2,-0.5 3,-0.3 -0.949 14.1-177.8-116.9 110.4 25.5 22.3 17.1 50 67 A L E + N 0 63C 1 13,-3.1 13,-2.0 -2,-0.6 -34,-0.1 -0.636 61.0 31.4-101.0 158.3 27.1 20.9 14.0 51 69 A G S S+ 0 0 5 -36,-0.4 2,-0.2 -38,-0.3 10,-0.2 0.653 84.7 156.3 71.8 15.7 26.2 17.7 12.1 52 70 A E + 0 0 10 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.492 20.6 149.0 -79.8 140.9 22.5 17.9 13.2 53 71 A D S S+ 0 0 13 1,-0.4 2,-0.8 4,-0.3 -1,-0.1 0.367 79.8 31.6-118.8 -80.7 19.5 16.4 11.6 54 72 A N S > S- 0 0 23 80,-0.2 3,-1.0 1,-0.2 -1,-0.4 -0.693 73.3-162.5 -73.2 110.9 16.9 15.6 14.2 55 73 A I T 3 S+ 0 0 27 78,-2.7 -1,-0.2 -2,-0.8 79,-0.1 0.570 85.2 53.1 -76.5 -4.6 17.6 18.4 16.7 56 74 A N T 3 S+ 0 0 110 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.423 105.0 57.0-107.7 -2.1 15.7 16.6 19.5 57 75 A V S < S- 0 0 76 -3,-1.0 2,-0.8 76,-0.2 -4,-0.3 -0.997 78.8-125.8-133.7 133.4 17.5 13.2 19.3 58 76 A V + 0 0 120 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.701 38.5 166.6 -73.5 109.2 21.2 12.3 19.6 59 77 A E - 0 0 101 -2,-0.8 -1,-0.2 -5,-0.2 -7,-0.0 0.660 52.4 -99.4-103.2 -22.5 21.8 10.4 16.3 60 78 A G S S+ 0 0 58 -9,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.536 103.3 78.4 112.2 9.4 25.6 10.2 16.0 61 79 A N + 0 0 56 -10,-0.2 2,-0.1 -11,-0.1 -9,-0.1 0.423 67.4 118.2-119.7 6.6 26.8 12.9 13.7 62 80 A E - 0 0 35 -13,-0.0 2,-0.4 -11,-0.0 -11,-0.2 -0.374 39.2-172.7 -73.7 140.9 26.6 15.8 16.1 63 81 A Q E -N 50 0C 42 -13,-2.0 -13,-3.1 -2,-0.1 2,-0.5 -0.990 8.4-162.8-125.3 125.2 29.4 18.0 17.4 64 82 A F E +N 49 0C 82 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.954 17.0 170.0-105.5 120.7 28.5 20.5 20.1 65 83 A I E -N 48 0C 13 -17,-2.6 -17,-2.9 -2,-0.5 2,-0.1 -0.998 30.1-124.0-135.6 129.1 31.1 23.3 20.5 66 84 A S E -N 47 0C 59 -2,-0.4 25,-2.9 -19,-0.2 2,-0.3 -0.403 28.7-111.3 -68.2 145.3 30.7 26.4 22.6 67 85 A A E -O 90 0C 22 -21,-2.8 23,-0.3 23,-0.2 3,-0.1 -0.599 26.7-173.4 -67.4 132.2 31.2 29.8 21.0 68 86 A S E S+ 0 0 61 21,-3.1 2,-0.3 1,-0.4 22,-0.2 0.676 76.9 17.9 -95.6 -26.8 34.3 31.5 22.3 69 87 A K E -O 89 0C 77 20,-1.4 20,-2.7 2,-0.0 2,-0.4 -0.990 59.3-169.2-142.1 136.9 33.5 34.8 20.5 70 88 A S E -O 88 0C 29 -2,-0.3 2,-0.7 18,-0.2 18,-0.2 -0.926 17.2-168.0-126.7 105.5 30.2 36.1 19.1 71 89 A I E -O 87 0C 37 16,-3.5 16,-2.5 -2,-0.4 2,-0.3 -0.840 5.8-162.3-109.9 105.2 31.0 39.1 17.0 72 90 A V E -O 86 0C 44 -2,-0.7 14,-0.2 14,-0.2 12,-0.1 -0.628 38.3 -96.3 -81.5 138.2 28.1 41.4 15.9 73 91 A H > - 0 0 25 12,-2.3 3,-1.9 -2,-0.3 -1,-0.1 -0.304 30.1-129.7 -50.9 132.0 28.8 43.7 13.0 74 92 A P T 3 S+ 0 0 111 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.787 107.7 48.6 -58.3 -28.7 29.7 47.2 14.4 75 93 A S T 3 S+ 0 0 75 8,-0.1 2,-0.1 2,-0.1 -2,-0.1 0.284 78.0 135.8 -97.6 13.1 27.1 48.8 12.1 76 94 A Y < - 0 0 52 -3,-1.9 2,-0.6 9,-0.1 7,-0.2 -0.384 41.4-155.7 -56.0 129.0 24.3 46.4 12.8 77 95 A N > - 0 0 67 5,-2.2 4,-2.4 -2,-0.1 5,-0.4 -0.949 6.5-159.6-112.2 113.8 21.0 48.4 13.3 78 96 A S T 4 S+ 0 0 73 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.535 89.9 51.8 -73.0 -7.8 18.5 46.5 15.4 79 97 A E T 4 S+ 0 0 169 3,-0.1 -1,-0.2 1,-0.0 -2,-0.0 0.832 124.9 21.9 -92.2 -40.6 15.6 48.6 14.1 80 98 A T T 4 S- 0 0 70 2,-0.1 -2,-0.2 -3,-0.1 77,-0.2 0.595 94.7-130.0-100.9 -14.7 16.2 48.2 10.3 81 99 A Y >< + 0 0 63 -4,-2.4 3,-0.9 1,-0.2 -3,-0.2 0.621 48.6 162.2 61.1 18.6 18.3 45.0 10.5 82 100 A N T 3 + 0 0 39 -5,-0.4 -5,-2.2 1,-0.2 -1,-0.2 -0.475 68.3 14.9 -62.2 137.3 20.9 46.7 8.3 83 101 A N T 3 S+ 0 0 18 -7,-0.2 2,-2.1 1,-0.2 -10,-0.3 0.887 80.8 178.3 62.0 43.9 24.2 44.8 8.5 84 102 A D < + 0 0 0 -3,-0.9 2,-0.3 75,-0.2 -1,-0.2 -0.523 33.3 119.1 -79.6 78.4 22.5 41.8 10.1 85 103 A I - 0 0 0 -2,-2.1 -12,-2.3 -47,-0.3 2,-0.3 -0.997 36.4-179.0-148.3 141.3 25.6 39.6 10.3 86 104 A M E -MO 37 72C 0 -49,-2.4 -49,-2.8 -2,-0.3 2,-0.5 -0.991 16.2-146.0-140.9 140.0 27.5 38.0 13.2 87 105 A L E -MO 36 71C 0 -16,-2.5 -16,-3.5 -2,-0.3 2,-0.5 -0.947 13.5-160.8-108.2 130.1 30.7 35.9 13.2 88 106 A I E -MO 35 70C 0 -53,-3.2 -53,-2.5 -2,-0.5 2,-0.5 -0.941 3.7-154.2-111.5 124.7 31.0 33.1 15.8 89 107 A K E -MO 34 69C 39 -20,-2.7 -21,-3.1 -2,-0.5 -20,-1.4 -0.830 19.0-130.5 -92.8 132.8 34.3 31.6 16.7 90 108 A L E - O 0 67C 1 -57,-2.9 -23,-0.2 -2,-0.5 -24,-0.1 -0.631 10.7-129.9 -81.5 141.4 34.3 28.1 18.1 91 109 A K S S+ 0 0 158 -25,-2.9 2,-0.3 -2,-0.3 -1,-0.1 0.855 96.8 13.0 -58.4 -37.1 36.1 27.3 21.3 92 110 A S S S- 0 0 70 -26,-0.3 -1,-0.1 -60,-0.1 2,-0.1 -0.953 98.3 -91.0-133.2 157.3 37.8 24.4 19.5 93 111 A A - 0 0 52 -2,-0.3 -60,-0.2 1,-0.1 2,-0.1 -0.397 41.8-117.9 -67.3 140.2 37.9 23.5 15.8 94 112 A A - 0 0 7 -62,-3.2 2,-0.8 -63,-0.1 -1,-0.1 -0.437 26.1-113.4 -68.9 150.8 35.2 21.3 14.5 95 113 A S - 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