==== 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 31-JAN-11 3QK1 . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR M.SCHOEPFEL,A.TZIRIDIS,U.ARNOLD,M.T.STUBBS . 224 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9571.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 135 60.3 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 . 73 32.6 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 . 14 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 16 7.1 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 0 1 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 . 5 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 0.000 360.0 360.0 360.0 125.2 11.7 26.8 7.1 2 17 A V B +A 171 0A 11 169,-3.0 169,-1.9 1,-0.2 123,-0.1 -0.892 360.0 8.0-101.2 131.4 8.0 26.9 5.9 3 18 A G S S+ 0 0 43 121,-0.5 -1,-0.2 -2,-0.4 169,-0.1 0.633 101.4 117.9 79.6 16.5 7.1 24.8 2.8 4 19 A G - 0 0 34 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.033 56.4-117.4 -97.9-159.0 10.4 23.0 2.6 5 20 A Y E -B 137 0B 101 132,-2.1 132,-2.5 -3,-0.1 2,-0.4 -0.912 36.0 -80.7-139.8 163.8 11.4 19.3 2.8 6 21 A T E -B 136 0B 72 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.542 36.0-151.4 -69.0 121.1 13.6 17.1 5.0 7 22 A a - 0 0 16 128,-2.3 -1,-0.2 -2,-0.4 129,-0.1 0.862 36.5-118.1 -61.5 -38.5 17.2 17.6 3.8 8 23 A G > - 0 0 26 127,-0.5 3,-2.0 4,-0.0 4,-0.3 0.121 49.2 -48.4 96.0 142.6 18.4 14.1 4.9 9 24 A A T 3 S- 0 0 58 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.111 120.2 -15.0 -50.2 123.0 21.1 13.5 7.5 10 25 A N T 3 S+ 0 0 30 42,-0.3 -1,-0.3 2,-0.1 43,-0.1 0.633 90.2 129.2 59.2 25.4 24.2 15.5 7.0 11 26 A T S < S+ 0 0 83 -3,-2.0 -1,-0.1 1,-0.3 -2,-0.1 0.558 77.0 48.5 -86.3 -8.0 23.4 16.6 3.4 12 27 A V S > S+ 0 0 6 -4,-0.3 3,-2.2 87,-0.1 -1,-0.3 -0.647 75.8 173.5-122.3 72.6 24.1 20.2 4.3 13 28 A P T 3 S+ 0 0 32 0, 0.0 88,-1.7 0, 0.0 38,-0.3 0.541 72.4 55.1 -70.7 -6.4 27.4 19.5 6.1 14 29 A Y T 3 S+ 0 0 21 86,-0.2 15,-2.2 88,-0.1 2,-0.4 0.481 81.7 109.1 -97.4 -10.1 28.3 23.2 6.6 15 30 A Q E < -J 28 0C 5 -3,-2.2 36,-0.4 13,-0.2 37,-0.4 -0.604 49.4-175.0 -67.9 121.7 25.0 23.9 8.5 16 31 A V E -J 27 0C 1 11,-2.0 11,-1.1 -2,-0.4 2,-0.4 -0.836 19.6-136.5-113.7 159.3 25.5 24.5 12.2 17 32 A S E -JK 26 49C 0 32,-2.5 32,-3.1 -2,-0.3 2,-0.5 -0.949 12.7-143.5-109.7 133.7 23.2 25.0 15.1 18 33 A L E -JK 25 48C 0 7,-2.9 6,-2.6 -2,-0.4 7,-1.1 -0.878 25.8-169.2 -95.8 128.5 23.9 27.7 17.7 19 34 A N E +JK 23 47C 15 28,-2.6 28,-2.5 -2,-0.5 4,-0.2 -0.973 33.5 168.3-133.5 129.6 22.8 26.4 21.2 20 37 A S S S- 0 0 37 2,-1.8 3,-0.1 -2,-0.4 26,-0.1 -0.458 97.6 -51.0-128.3 49.5 22.4 28.1 24.6 21 38 A G S S+ 0 0 72 1,-0.1 2,-0.3 26,-0.1 -2,-0.1 0.493 139.3 38.8 86.3 6.2 20.6 25.2 26.2 22 39 A Y S S- 0 0 138 -4,-0.0 -2,-1.8 0, 0.0 2,-0.3 -0.913 101.4 -88.0-172.1 155.8 18.3 25.2 23.2 23 40 A H E +J 19 0C 34 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.587 51.4 156.6 -74.8 130.8 18.6 25.8 19.5 24 41 A F E + 0 0 31 -6,-2.6 2,-0.3 1,-0.4 151,-0.3 0.591 56.8 4.1-130.0 -18.0 18.3 29.5 18.7 25 42 A b E -J 18 0C 6 -7,-1.1 -7,-2.9 151,-0.1 -1,-0.4 -0.986 60.1-122.9-158.3 163.1 20.0 30.3 15.4 26 43 A G E +J 17 0C 0 151,-3.2 12,-0.4 -2,-0.3 2,-0.3 -0.480 25.3 179.7 -97.0 177.7 21.8 28.7 12.4 27 44 A G E -J 16 0C 0 -11,-1.1 -11,-2.0 -2,-0.2 2,-0.4 -0.926 23.5-118.8-163.6 173.7 25.3 29.5 11.1 28 45 A S E -JL 15 36C 1 8,-2.1 8,-3.2 -2,-0.3 2,-0.5 -0.998 19.6-130.9-130.1 129.0 27.6 28.3 8.3 29 46 A L E + L 0 35C 0 -15,-2.2 74,-2.3 -2,-0.4 6,-0.2 -0.674 27.4 173.4 -77.8 122.6 31.0 26.8 8.7 30 47 A I E - 0 0 18 4,-2.5 2,-0.3 -2,-0.5 5,-0.2 0.603 68.0 -10.0-109.5 -17.3 33.5 28.6 6.5 31 48 A N E > S- L 0 34C 49 3,-1.2 3,-0.9 70,-0.1 -1,-0.4 -0.927 90.0 -78.3-162.8-178.0 36.8 26.9 7.7 32 49 A S T 3 S+ 0 0 34 -2,-0.3 62,-2.9 1,-0.2 60,-0.1 0.674 128.2 32.7 -67.9 -12.6 37.7 24.5 10.6 33 50 A Q T 3 S+ 0 0 73 60,-0.2 57,-3.0 1,-0.1 2,-0.4 0.500 109.7 64.5-118.9 -3.1 37.7 27.4 13.1 34 51 A W E < -LM 31 89C 2 -3,-0.9 -4,-2.5 55,-0.2 -3,-1.2 -0.983 48.9-168.6-136.5 139.1 35.1 29.9 12.0 35 52 A V E -LM 29 88C 0 53,-2.8 53,-2.8 -2,-0.4 2,-0.5 -0.945 14.9-143.6-121.6 141.5 31.3 30.2 11.5 36 53 A V E +LM 28 87C 0 -8,-3.2 -8,-2.1 -2,-0.4 2,-0.2 -0.909 36.6 145.2-105.9 127.9 29.2 32.9 9.7 37 54 A S E - M 0 86C 0 49,-3.0 49,-2.5 -2,-0.5 2,-0.3 -0.713 49.7 -66.8-142.2-168.4 25.9 33.8 11.3 38 55 A A > - 0 0 0 -12,-0.4 3,-2.1 47,-0.3 47,-0.3 -0.716 29.2-133.0 -93.4 142.7 23.7 36.8 11.8 39 56 A A G > S+ 0 0 3 -2,-0.3 3,-2.3 1,-0.3 -1,-0.1 0.895 108.5 62.9 -53.1 -44.6 24.6 39.7 14.0 40 57 A H G 3 S+ 0 0 55 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.659 94.1 65.0 -61.0 -9.5 21.1 39.6 15.5 41 58 A b G < S+ 0 0 3 -3,-2.1 -1,-0.3 -15,-0.1 -2,-0.2 0.470 75.0 127.4 -85.3 -4.7 22.1 36.1 16.8 42 59 A Y < + 0 0 124 -3,-2.3 2,-0.3 -4,-0.2 -3,-0.0 -0.252 22.3 133.1 -58.0 136.2 24.8 37.4 19.1 43 60 A K - 0 0 54 3,-0.0 3,-0.4 0, 0.0 2,-0.1 -0.921 53.9-101.0-165.0 166.4 24.7 36.4 22.8 44 61 A S S S+ 0 0 99 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.485 99.0 45.4 -84.7 164.7 27.2 35.2 25.3 45 62 A G S S+ 0 0 67 1,-0.2 2,-0.4 -2,-0.1 -1,-0.2 0.741 74.4 171.0 80.1 23.2 27.4 31.5 26.1 46 63 A I - 0 0 6 -3,-0.4 21,-2.8 -26,-0.1 2,-0.5 -0.533 16.2-167.5 -73.1 123.4 27.2 30.3 22.5 47 64 A Q E -KN 19 66C 54 -28,-2.5 -28,-2.6 -2,-0.4 2,-0.5 -0.950 13.9-143.4-104.8 128.3 27.8 26.5 21.8 48 65 A V E -KN 18 65C 0 17,-3.2 17,-2.5 -2,-0.5 2,-0.6 -0.806 10.7-162.0 -93.0 128.8 28.3 25.6 18.2 49 66 A R E -KN 17 64C 50 -32,-3.1 -32,-2.5 -2,-0.5 3,-0.3 -0.937 12.5-179.6-115.8 109.7 26.9 22.2 17.2 50 67 A L E + N 0 63C 2 13,-3.0 13,-1.9 -2,-0.6 -34,-0.1 -0.635 61.0 33.9-100.2 162.3 28.3 20.8 13.9 51 69 A G S S+ 0 0 4 -36,-0.4 2,-0.2 -38,-0.3 -1,-0.2 0.639 84.8 156.8 67.9 15.1 27.3 17.5 12.2 52 70 A E + 0 0 11 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.497 21.5 148.2 -76.8 137.2 23.7 17.8 13.4 53 71 A D S S+ 0 0 14 1,-0.4 2,-0.8 4,-0.2 -1,-0.1 0.379 80.0 30.0-112.5 -81.0 20.6 16.3 11.9 54 72 A N S > S- 0 0 25 80,-0.2 3,-1.0 1,-0.2 -1,-0.4 -0.722 72.6-162.9 -74.1 109.6 18.1 15.6 14.7 55 73 A I T 3 S+ 0 0 26 78,-2.8 -1,-0.2 -2,-0.8 79,-0.1 0.499 84.6 54.4 -76.9 -2.5 19.0 18.3 17.1 56 74 A N T 3 S+ 0 0 113 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.448 104.8 55.9-106.3 -5.3 17.1 16.5 20.0 57 75 A V S < S- 0 0 76 -3,-1.0 2,-0.8 76,-0.2 -4,-0.2 -0.996 78.5-126.2-130.5 135.3 18.9 13.2 19.7 58 76 A V + 0 0 121 -2,-0.4 3,-0.1 1,-0.2 -3,-0.1 -0.706 40.3 163.0 -74.8 106.9 22.6 12.2 19.9 59 77 A E - 0 0 102 -2,-0.8 -1,-0.2 1,-0.3 2,-0.1 0.586 52.4 -93.2-104.6 -16.9 23.0 10.2 16.6 60 78 A G S S+ 0 0 34 -9,-0.0 -1,-0.3 0, 0.0 3,-0.1 -0.192 102.9 64.8 108.1 154.7 26.8 10.2 16.1 61 79 A N S S+ 0 0 67 1,-0.3 2,-0.1 -2,-0.1 -9,-0.1 0.273 70.2 132.2 78.2 -10.8 28.8 12.7 14.0 62 80 A E - 0 0 35 -13,-0.0 2,-0.4 2,-0.0 -1,-0.3 -0.470 34.1-173.3 -67.4 143.6 27.9 15.6 16.3 63 81 A Q E -N 50 0C 40 -13,-1.9 -13,-3.0 -2,-0.1 2,-0.5 -0.964 4.9-163.9-133.2 127.2 30.7 17.9 17.4 64 82 A F E +N 49 0C 81 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.955 14.4 170.4-110.8 130.8 29.9 20.6 20.0 65 83 A I E -N 48 0C 14 -17,-2.5 -17,-3.2 -2,-0.5 -2,-0.1 -1.000 30.9-122.0-143.2 127.5 32.5 23.4 20.4 66 84 A S E -N 47 0C 60 -2,-0.4 25,-2.8 -19,-0.3 2,-0.4 -0.379 30.3-111.8 -67.7 147.6 32.1 26.6 22.5 67 85 A A E -O 90 0C 21 -21,-2.8 23,-0.3 23,-0.2 -22,-0.1 -0.672 28.9-174.1 -69.8 130.3 32.4 29.9 20.6 68 86 A S E S+ 0 0 65 21,-2.9 2,-0.3 -2,-0.4 22,-0.2 0.739 74.9 25.5 -94.8 -26.9 35.7 31.5 21.9 69 87 A K E -O 89 0C 73 20,-1.6 20,-2.5 2,-0.0 2,-0.5 -1.000 60.3-170.5-132.9 137.4 35.0 34.8 20.0 70 88 A S E -O 88 0C 37 -2,-0.3 2,-0.7 18,-0.2 18,-0.2 -0.929 13.2-173.0-128.6 106.5 31.7 36.3 18.8 71 89 A I E -O 87 0C 37 16,-3.0 16,-2.6 -2,-0.5 2,-0.3 -0.859 5.1-166.0-114.2 98.2 32.2 39.2 16.4 72 90 A V E -O 86 0C 41 -2,-0.7 14,-0.2 14,-0.2 12,-0.1 -0.567 41.9 -92.1 -76.1 137.4 29.2 41.3 15.3 73 91 A H > - 0 0 27 12,-2.3 3,-1.9 10,-0.3 -1,-0.1 -0.301 32.9-128.7 -47.8 129.5 29.8 43.7 12.4 74 92 A P T 3 S+ 0 0 109 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.728 108.1 46.0 -56.5 -22.4 30.8 47.1 13.9 75 93 A S T 3 S+ 0 0 74 8,-0.1 2,-0.1 2,-0.1 -2,-0.1 0.165 77.7 139.8-106.4 18.9 28.1 48.8 11.7 76 94 A Y < - 0 0 48 -3,-1.9 2,-0.6 9,-0.1 7,-0.2 -0.391 37.7-159.3 -64.3 126.3 25.4 46.4 12.5 77 95 A N B >> -P 82 0D 73 5,-2.7 4,-1.1 1,-0.2 5,-0.9 -0.945 6.1-161.9-112.9 120.0 22.2 48.4 13.0 78 96 A K T 45S+ 0 0 152 -2,-0.6 -1,-0.2 2,-0.2 -38,-0.0 0.873 86.2 46.1 -65.9 -48.2 19.6 46.6 14.9 79 97 A R T 45S+ 0 0 241 1,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.912 125.2 33.7 -62.4 -44.0 16.4 48.6 14.0 80 98 A R T 45S- 0 0 105 2,-0.1 -1,-0.2 76,-0.0 -2,-0.2 0.534 98.3-137.0 -87.1 -10.4 17.3 48.6 10.3 81 99 A K T ><5 + 0 0 47 -4,-1.1 3,-0.7 1,-0.2 2,-0.3 0.715 47.1 158.2 55.7 25.9 18.9 45.1 10.3 82 100 A N B 3 < +P 77 0D 34 -5,-0.9 -5,-2.7 1,-0.2 -1,-0.2 -0.602 61.4 13.2 -83.3 141.9 21.7 46.5 8.2 83 101 A N T 3 S+ 0 0 19 -2,-0.3 2,-1.9 -7,-0.2 -10,-0.3 0.889 77.3 177.9 57.4 46.9 25.0 44.6 8.2 84 102 A D < + 0 0 1 -3,-0.7 2,-0.3 75,-0.2 -1,-0.2 -0.556 32.3 120.2 -79.5 79.0 23.4 41.6 9.9 85 103 A I - 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