==== 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 26-NOV-07 2ZDK . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR B.BAUM,T.BRANDT,A.HEINE,G.KLEBE . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9020.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 134 60.1 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 32.3 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 . 13 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 9.9 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 . 4 1 3 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 0.000 360.0 360.0 360.0 123.9 -13.6 4.3 12.4 2 17 A V B +A 171 0A 9 169,-2.9 169,-2.1 1,-0.2 123,-0.1 -0.860 360.0 4.3-102.7 128.3 -12.5 6.2 15.5 3 18 A G S S+ 0 0 44 121,-0.5 -1,-0.2 -2,-0.4 169,-0.1 0.709 102.7 117.1 75.1 19.4 -8.8 6.0 16.5 4 19 A G - 0 0 32 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.018 57.3-115.1-100.2-155.0 -7.8 4.1 13.5 5 20 A Y E -B 137 0B 118 132,-2.4 132,-2.9 -3,-0.1 2,-0.4 -0.953 34.5 -82.1-143.2 162.0 -5.4 4.8 10.6 6 21 A T E -B 136 0B 73 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.488 37.6-151.8 -64.4 120.0 -5.5 5.4 6.8 7 22 A a - 0 0 19 128,-2.1 -1,-0.2 -2,-0.4 129,-0.1 0.916 34.5-115.8 -63.2 -41.0 -5.5 1.9 5.3 8 23 A G > - 0 0 27 127,-0.5 3,-1.9 -3,-0.0 4,-0.2 0.039 49.2 -51.0 103.2 141.6 -3.8 2.8 2.1 9 24 A A T 3 S- 0 0 47 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.153 117.4 -15.9 -54.1 124.3 -5.5 2.5 -1.3 10 25 A N T 3 S+ 0 0 21 42,-0.4 -1,-0.3 2,-0.2 43,-0.1 0.698 89.8 129.9 59.2 25.5 -7.1 -0.9 -2.1 11 26 A T S < S+ 0 0 85 -3,-1.9 -1,-0.1 1,-0.3 -2,-0.1 0.497 76.8 47.9 -82.8 -5.4 -5.2 -2.6 0.8 12 27 A V S > S+ 0 0 6 -4,-0.2 3,-1.9 87,-0.1 -1,-0.3 -0.729 74.5 172.1-130.0 71.7 -8.6 -4.0 1.8 13 28 A P T 3 S+ 0 0 32 0, 0.0 88,-1.6 0, 0.0 38,-0.4 0.582 71.1 58.6 -70.8 -10.9 -9.8 -5.2 -1.5 14 29 A Y T 3 S+ 0 0 24 86,-0.2 15,-2.4 88,-0.1 2,-0.4 0.463 81.6 108.6 -89.5 -12.0 -12.9 -7.0 -0.2 15 30 A Q E < -J 28 0C 6 -3,-1.9 37,-0.4 13,-0.2 36,-0.4 -0.543 49.9-174.2 -70.9 124.9 -14.2 -3.8 1.3 16 31 A V E -J 27 0C 0 11,-2.6 11,-1.1 -2,-0.4 2,-0.5 -0.844 19.8-139.8-115.7 159.2 -17.2 -2.4 -0.6 17 32 A S E -JK 26 49C 2 32,-2.6 32,-2.8 -2,-0.3 2,-0.5 -0.969 14.5-143.5-110.0 130.6 -19.2 0.8 -0.3 18 33 A L E -JK 25 48C 0 7,-3.2 6,-2.5 -2,-0.5 7,-0.9 -0.864 24.4-167.9 -92.4 129.4 -23.0 0.6 -0.7 19 34 A N E +JK 23 47C 21 28,-3.1 28,-2.4 -2,-0.5 4,-0.2 -0.953 31.8 166.4-125.7 134.6 -24.3 3.7 -2.5 20 37 A S S S- 0 0 32 2,-2.1 3,-0.1 -2,-0.4 26,-0.1 -0.296 97.5 -45.6-132.6 48.6 -27.8 5.1 -3.0 21 38 A G S S+ 0 0 71 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.165 140.8 27.3 103.4 -10.4 -26.8 8.5 -4.3 22 39 A Y S S- 0 0 130 -4,-0.0 -2,-2.1 0, 0.0 2,-0.3 -0.939 102.2 -82.0-167.4 156.1 -24.2 8.7 -1.4 23 40 A H E +J 19 0C 36 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.545 51.0 159.6 -68.2 136.4 -22.3 6.1 0.7 24 41 A F E + 0 0 32 -6,-2.5 2,-0.3 1,-0.4 151,-0.2 0.545 57.0 6.0-133.5 -10.0 -24.5 4.7 3.4 25 42 A b E -J 18 0C 5 -7,-0.9 -7,-3.2 151,-0.1 -1,-0.4 -0.962 61.7-121.1-164.2 159.2 -23.0 1.4 4.5 26 43 A G E +J 17 0C 1 151,-3.1 12,-0.4 -2,-0.3 2,-0.3 -0.436 29.6 175.6 -91.8 172.3 -20.0 -0.9 4.1 27 44 A G E -J 16 0C 0 -11,-1.1 -11,-2.6 -2,-0.2 2,-0.4 -0.948 24.9-116.1-165.7 176.9 -20.0 -4.5 2.9 28 45 A S E -JL 15 36C 0 8,-2.6 8,-2.8 -2,-0.3 2,-0.4 -0.990 18.6-131.0-130.8 129.8 -17.7 -7.4 2.0 29 46 A L E + L 0 35C 1 -15,-2.4 74,-2.5 -2,-0.4 6,-0.2 -0.667 26.0 174.0 -74.8 123.2 -17.2 -9.1 -1.3 30 47 A I E - 0 0 19 4,-2.5 2,-0.3 -2,-0.4 5,-0.2 0.573 67.7 -15.5-110.1 -13.7 -17.5 -12.9 -0.9 31 48 A N E > S- L 0 34C 49 3,-1.2 3,-0.7 70,-0.1 -1,-0.3 -0.947 88.1 -74.9-167.4-175.2 -17.3 -13.9 -4.5 32 49 A S T 3 S+ 0 0 33 -2,-0.3 62,-3.0 1,-0.2 60,-0.1 0.695 127.6 33.1 -68.1 -15.2 -17.7 -12.3 -7.9 33 50 A Q T 3 S+ 0 0 81 60,-0.2 57,-2.7 1,-0.1 2,-0.4 0.505 110.1 62.1-111.9 -8.2 -21.5 -12.0 -7.6 34 51 A W E < -LM 31 89C 8 -3,-0.7 -4,-2.5 55,-0.2 -3,-1.2 -0.961 48.3-167.8-137.8 141.3 -22.3 -11.5 -3.9 35 52 A V E -LM 29 88C 0 53,-2.6 53,-2.2 -2,-0.4 2,-0.4 -0.938 14.0-145.4-119.3 142.1 -21.8 -9.1 -1.1 36 53 A V E +LM 28 87C 0 -8,-2.8 -8,-2.6 -2,-0.4 2,-0.2 -0.920 33.6 146.7-106.2 135.8 -22.4 -9.6 2.7 37 54 A S E - M 0 86C 0 49,-2.5 49,-2.2 -2,-0.4 2,-0.3 -0.787 49.6 -67.6-145.7-171.6 -23.6 -6.6 4.7 38 55 A A > - 0 0 0 -12,-0.4 3,-1.6 47,-0.3 47,-0.3 -0.649 32.0-131.5 -87.0 147.6 -25.7 -5.8 7.7 39 56 A A G > S+ 0 0 2 -2,-0.3 3,-2.0 1,-0.3 -1,-0.1 0.827 108.0 64.9 -61.0 -29.2 -29.5 -6.3 7.6 40 57 A H G 3 S+ 0 0 59 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.628 93.7 62.5 -74.1 -8.7 -29.9 -2.8 9.0 41 58 A b G < S+ 0 0 3 -3,-1.6 -1,-0.3 -15,-0.0 -2,-0.2 0.396 77.6 130.2 -86.4 -1.1 -28.3 -1.5 5.8 42 59 A Y < + 0 0 130 -3,-2.0 2,-0.3 -4,-0.1 -3,-0.0 -0.303 21.3 132.2 -59.5 137.8 -31.2 -2.9 3.8 43 60 A K - 0 0 61 -2,-0.0 3,-0.3 0, 0.0 2,-0.1 -0.951 52.6-102.7-165.3 166.2 -32.9 -0.6 1.3 44 61 A S S S+ 0 0 96 -2,-0.3 25,-0.0 1,-0.2 0, 0.0 -0.490 94.6 42.8 -86.6 166.1 -33.9 -0.8 -2.3 45 62 A G S S+ 0 0 67 1,-0.2 2,-0.4 -2,-0.1 -1,-0.2 0.887 75.3 172.3 73.4 35.9 -31.9 0.8 -5.2 46 63 A I - 0 0 9 -3,-0.3 21,-2.9 21,-0.1 2,-0.5 -0.627 20.2-164.7 -85.4 135.6 -28.4 -0.2 -4.0 47 64 A Q E -KN 19 66C 48 -28,-2.4 -28,-3.1 -2,-0.4 2,-0.4 -0.975 15.7-142.1-109.1 127.5 -25.3 0.3 -6.1 48 65 A V E -KN 18 65C 0 17,-2.9 17,-2.7 -2,-0.5 2,-0.6 -0.767 11.0-157.9 -90.7 130.4 -22.2 -1.7 -5.0 49 66 A R E -KN 17 64C 51 -32,-2.8 -32,-2.6 -2,-0.4 3,-0.3 -0.964 14.0-177.3-117.7 113.1 -19.0 0.2 -5.3 50 67 A L E + N 0 63C 2 13,-2.9 13,-2.1 -2,-0.6 -34,-0.1 -0.684 60.3 30.7-104.5 155.7 -15.9 -2.0 -5.5 51 69 A G S S+ 0 0 5 -36,-0.4 10,-0.3 -38,-0.4 2,-0.2 0.713 84.2 157.6 70.9 21.0 -12.2 -1.0 -5.6 52 70 A E + 0 0 10 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.558 21.7 149.2 -81.5 139.5 -12.8 2.2 -3.7 53 71 A D S S+ 0 0 15 1,-0.4 2,-0.7 4,-0.3 -1,-0.2 0.385 81.2 29.6-119.0 -79.8 -10.3 4.2 -1.7 54 72 A N S > S- 0 0 31 80,-0.2 3,-1.0 1,-0.2 -1,-0.4 -0.642 73.7-162.4 -78.4 115.4 -11.4 7.9 -1.8 55 73 A I T 3 S+ 0 0 30 78,-2.7 -1,-0.2 -2,-0.7 79,-0.1 0.632 86.1 51.7 -82.2 -5.4 -15.2 7.5 -2.2 56 74 A N T 3 S+ 0 0 119 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.414 106.7 60.0-103.8 -0.0 -15.6 11.1 -3.4 57 75 A V S < S- 0 0 73 -3,-1.0 2,-0.8 76,-0.2 -4,-0.3 -0.993 78.0-130.7-131.2 133.1 -13.0 10.8 -6.2 58 76 A V + 0 0 109 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.747 32.7 172.1 -81.2 112.7 -12.8 8.5 -9.1 59 77 A E - 0 0 97 -2,-0.8 -1,-0.2 -5,-0.2 -4,-0.0 0.524 51.7 -98.2-105.6 -11.7 -9.2 7.2 -8.9 60 78 A G S S+ 0 0 59 -9,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.337 104.5 76.0 117.4 -8.6 -9.2 4.5 -11.5 61 79 A N + 0 0 65 -10,-0.3 2,-0.1 38,-0.0 -9,-0.1 0.314 66.5 121.2-114.8 8.5 -9.8 1.2 -9.9 62 80 A E - 0 0 35 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.306 40.3-166.5 -73.2 149.3 -13.5 1.4 -9.2 63 81 A Q E -N 50 0C 42 -13,-2.1 -13,-2.9 -2,-0.1 2,-0.5 -0.978 7.0-163.7-128.0 125.1 -16.3 -0.9 -10.3 64 82 A F E +N 49 0C 78 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.940 17.4 168.9-110.6 116.9 -19.9 0.4 -9.9 65 83 A I E -N 48 0C 14 -17,-2.7 -17,-2.9 -2,-0.5 2,-0.1 -0.976 29.7-127.0-136.7 124.7 -22.5 -2.4 -10.2 66 84 A S E -N 47 0C 68 -2,-0.4 25,-3.0 -19,-0.3 26,-0.4 -0.406 28.3-113.1 -66.7 148.5 -26.1 -2.3 -9.3 67 85 A A E -O 90 0C 26 -21,-2.9 23,-0.3 23,-0.2 -22,-0.1 -0.607 20.5-167.0 -76.2 137.2 -27.7 -4.8 -7.0 68 86 A S E S- 0 0 66 21,-2.7 2,-0.3 1,-0.3 22,-0.2 0.690 72.1 -0.2 -93.2 -27.9 -30.2 -7.2 -8.6 69 87 A K E -O 89 0C 79 20,-1.0 20,-2.5 2,-0.0 2,-0.4 -0.984 56.9-151.6-158.4 155.3 -31.6 -8.6 -5.3 70 88 A S E -O 88 0C 40 -2,-0.3 2,-0.4 18,-0.2 18,-0.2 -0.977 7.7-164.4-131.4 143.7 -31.1 -8.3 -1.6 71 89 A I E -O 87 0C 38 16,-3.0 16,-2.9 -2,-0.4 2,-0.2 -0.920 5.1-160.5-137.5 104.3 -31.8 -11.0 1.0 72 90 A V E -O 86 0C 47 -2,-0.4 14,-0.2 14,-0.2 12,-0.1 -0.584 42.1 -88.9 -79.6 140.7 -32.2 -10.1 4.6 73 91 A H > - 0 0 22 12,-2.3 3,-2.1 10,-0.3 -1,-0.1 -0.254 35.3-125.8 -52.9 135.7 -31.7 -12.9 7.1 74 92 A P T 3 S+ 0 0 101 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 0.765 108.5 43.6 -62.7 -22.4 -35.1 -14.6 7.7 75 93 A S T 3 S+ 0 0 70 8,-0.1 2,-0.1 2,-0.0 -2,-0.1 0.301 78.9 139.5-101.1 8.9 -34.8 -14.1 11.5 76 94 A Y < - 0 0 56 -3,-2.1 2,-0.5 9,-0.1 7,-0.2 -0.345 35.6-161.4 -57.4 133.1 -33.5 -10.5 11.5 77 95 A N B >>> -P 82 0D 66 5,-2.1 4,-2.3 1,-0.1 5,-0.7 -0.953 8.3-163.6-119.6 109.0 -35.1 -8.5 14.3 78 96 A S T 345S+ 0 0 81 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.656 87.3 59.8 -65.3 -19.7 -34.8 -4.8 13.7 79 97 A N T 345S+ 0 0 150 1,-0.1 -1,-0.2 -3,-0.1 -3,-0.0 0.845 124.9 16.0 -79.4 -35.3 -35.6 -4.0 17.4 80 98 A T T <45S- 0 0 74 -3,-0.6 -2,-0.2 2,-0.1 -1,-0.1 0.494 95.5-128.1-111.2 -11.8 -32.7 -6.0 18.9 81 99 A L T ><5 + 0 0 34 -4,-2.3 3,-0.9 1,-0.3 2,-0.2 0.635 50.2 160.1 58.5 23.0 -30.5 -6.4 15.7 82 100 A N B 3 < +P 77 0D 36 -5,-0.7 -5,-2.1 1,-0.3 -1,-0.3 -0.555 68.5 17.1 -62.1 131.9 -30.3 -10.1 16.3 83 101 A N T 3 S+ 0 0 17 -2,-0.2 2,-1.7 -7,-0.2 -1,-0.3 0.904 81.6 179.4 61.7 48.6 -29.3 -11.8 13.0 84 102 A D < + 0 0 1 -3,-0.9 2,-0.3 75,-0.2 123,-0.2 -0.538 36.2 108.1 -84.8 79.4 -28.0 -8.5 11.5 85 103 A I + 0 0 0 -2,-1.7 -12,-2.3 -47,-0.3 2,-0.3 -0.994 37.8 176.4-154.9 144.3 -26.8 -9.9 8.1 86 104 A M E -MO 37 72C 0 -49,-2.2 -49,-2.5 -2,-0.3 2,-0.4 -0.984 21.6-132.2-151.2 155.8 -28.0 -9.7 4.6 87 105 A L E -MO 36 71C 0 -16,-2.9 -16,-3.0 -2,-0.3 2,-0.4 -0.895 15.8-165.2-112.0 138.3 -26.8 -10.8 1.1 88 106 A I E -MO 35 70C 0 -53,-2.2 -53,-2.6 -2,-0.4 2,-0.4 -0.998 8.7-149.3-126.3 126.5 -26.7 -8.6 -1.9 89 107 A K E -MO 34 69C 33 -20,-2.5 -21,-2.7 -2,-0.4 -20,-1.0 -0.841 14.6-130.1-100.5 137.0 -26.4 -9.9 -5.5 90 108 A L E - 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