==== 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 2ZDM . 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) . 9151.0 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 . 0 0.0 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 . 1 0.4 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 . 12 5.4 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 . 14 6.3 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 . 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 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 1 0 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,-0.5 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 119.6 -13.3 4.4 12.4 2 17 A V B +A 171 0A 10 169,-2.9 169,-2.6 1,-0.2 123,-0.1 -0.912 360.0 11.5-104.2 126.3 -12.1 6.3 15.4 3 18 A G S S+ 0 0 43 121,-0.5 -1,-0.2 -2,-0.5 167,-0.1 0.638 103.8 117.1 84.6 15.4 -8.4 5.9 16.6 4 19 A G - 0 0 32 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.046 55.7-122.7 -98.4-162.7 -7.4 4.2 13.4 5 20 A Y E -B 137 0B 117 132,-2.2 132,-2.7 -3,-0.1 2,-0.4 -0.940 36.1 -79.5-145.1 162.4 -5.1 5.0 10.5 6 21 A T E -B 136 0B 72 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.476 36.1-153.5 -68.3 120.9 -5.2 5.4 6.7 7 22 A a - 0 0 18 128,-2.2 -1,-0.2 -2,-0.4 129,-0.1 0.952 37.3-114.2 -61.1 -47.3 -5.3 1.9 5.2 8 23 A G > - 0 0 24 127,-0.5 3,-2.2 -3,-0.1 4,-0.2 0.060 48.2 -53.1 110.0 136.8 -3.7 2.8 2.0 9 24 A A T 3 S- 0 0 57 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.029 118.9 -14.7 -46.3 123.7 -5.4 2.7 -1.4 10 25 A N T 3 S+ 0 0 25 42,-0.4 -1,-0.3 2,-0.2 43,-0.1 0.758 89.6 130.0 54.7 29.3 -6.9 -0.7 -2.2 11 26 A T S < S+ 0 0 85 -3,-2.2 -1,-0.1 1,-0.3 -2,-0.1 0.489 78.8 47.3 -85.1 -1.7 -5.0 -2.5 0.7 12 27 A V S > S+ 0 0 6 -4,-0.2 3,-1.5 87,-0.1 -1,-0.3 -0.664 73.1 168.5-134.4 72.7 -8.4 -3.9 1.7 13 28 A P T 3 S+ 0 0 27 0, 0.0 88,-0.9 0, 0.0 38,-0.4 0.561 71.7 60.3 -72.6 -15.2 -9.6 -5.0 -1.7 14 29 A Y T 3 S+ 0 0 24 86,-0.2 15,-2.2 88,-0.1 2,-0.4 0.487 83.0 106.2 -84.2 -11.5 -12.6 -7.0 -0.3 15 30 A Q E < -I 28 0C 5 -3,-1.5 37,-0.4 13,-0.2 36,-0.4 -0.564 51.3-174.9 -71.6 124.3 -13.9 -3.8 1.2 16 31 A V E -I 27 0C 1 11,-2.6 11,-1.2 -2,-0.4 2,-0.4 -0.868 20.5-139.8-117.3 158.9 -16.9 -2.3 -0.6 17 32 A S E -IJ 26 49C 1 32,-2.1 32,-2.6 -2,-0.3 2,-0.5 -0.978 14.9-143.6-107.6 132.4 -19.0 0.8 -0.3 18 33 A L E -IJ 25 48C 0 7,-3.0 6,-2.7 -2,-0.4 7,-0.9 -0.841 24.1-167.7 -90.6 126.1 -22.8 0.6 -0.7 19 34 A N E +IJ 23 47C 20 28,-2.5 28,-2.6 -2,-0.5 4,-0.2 -0.972 31.9 169.7-128.7 130.6 -24.1 3.7 -2.5 20 37 A S S S- 0 0 31 2,-1.8 3,-0.1 -2,-0.4 26,-0.1 -0.257 97.5 -47.8-125.1 42.3 -27.6 5.0 -2.9 21 38 A G S S+ 0 0 70 1,-0.1 2,-0.3 26,-0.1 -2,-0.1 0.248 140.6 33.6 100.4 -1.5 -26.5 8.4 -4.3 22 39 A Y S S- 0 0 130 -4,-0.0 -2,-1.8 0, 0.0 2,-0.3 -0.942 102.7 -84.4-170.1 154.9 -24.0 8.6 -1.4 23 40 A H E +I 19 0C 38 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.581 52.1 158.4 -69.6 135.8 -21.9 6.1 0.6 24 41 A F E + 0 0 31 -6,-2.7 2,-0.3 1,-0.5 151,-0.2 0.497 56.1 7.2-133.6 -7.7 -24.1 4.7 3.4 25 42 A b E -I 18 0C 5 -7,-0.9 -7,-3.0 151,-0.1 -1,-0.5 -0.943 60.7-121.3-170.0 154.9 -22.6 1.4 4.5 26 43 A G E +I 17 0C 2 151,-3.3 12,-0.4 -2,-0.3 2,-0.3 -0.385 30.7 175.2 -91.8 170.8 -19.6 -0.9 4.1 27 44 A G E -I 16 0C 0 -11,-1.2 -11,-2.6 -2,-0.2 2,-0.4 -0.947 25.8-114.7-165.5 176.7 -19.7 -4.5 2.9 28 45 A S E -IK 15 36C 0 8,-2.7 8,-3.2 -2,-0.3 2,-0.4 -0.981 16.7-136.8-130.1 117.5 -17.5 -7.5 2.0 29 46 A L E + K 0 35C 0 -15,-2.2 74,-2.2 -2,-0.4 6,-0.3 -0.550 24.3 174.5 -62.9 122.7 -17.1 -9.1 -1.4 30 47 A I E - 0 0 17 4,-3.0 2,-0.3 1,-0.4 5,-0.2 0.608 66.6 -11.5-112.4 -14.3 -17.1 -12.9 -0.9 31 48 A N E > S- K 0 34C 52 3,-1.3 3,-1.0 70,-0.1 -1,-0.4 -0.938 90.0 -73.5-164.6-177.9 -17.0 -13.9 -4.5 32 49 A S T 3 S+ 0 0 34 -2,-0.3 62,-3.2 1,-0.2 60,-0.1 0.703 129.1 27.7 -60.8 -18.8 -17.4 -12.3 -8.0 33 50 A Q T 3 S+ 0 0 81 60,-0.2 57,-2.3 1,-0.1 2,-0.4 0.435 110.6 71.7-120.6 3.5 -21.2 -11.9 -7.7 34 51 A W E < -KL 31 89C 7 -3,-1.0 -4,-3.0 55,-0.2 -3,-1.3 -0.970 46.4-171.8-138.4 137.2 -21.9 -11.6 -3.9 35 52 A V E -KL 29 88C 0 53,-2.3 53,-2.6 -2,-0.4 2,-0.4 -0.951 13.4-148.0-121.5 136.5 -21.4 -9.1 -1.0 36 53 A V E +KL 28 87C 0 -8,-3.2 -8,-2.7 -2,-0.4 2,-0.2 -0.901 33.4 144.8-105.5 137.4 -22.0 -9.6 2.7 37 54 A S E - L 0 86C 0 49,-2.7 49,-2.9 -2,-0.4 2,-0.3 -0.804 49.9 -63.6-147.6-172.1 -23.2 -6.6 4.8 38 55 A A > - 0 0 0 -12,-0.4 3,-1.6 47,-0.3 47,-0.3 -0.631 31.9-132.8 -83.8 139.4 -25.4 -5.8 7.7 39 56 A A G > S+ 0 0 3 -2,-0.3 3,-1.9 1,-0.3 -1,-0.1 0.821 108.9 63.1 -56.8 -31.1 -29.1 -6.3 7.7 40 57 A H G 3 S+ 0 0 59 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.693 92.7 64.3 -74.2 -11.0 -29.5 -2.8 9.0 41 58 A b G < S+ 0 0 2 -3,-1.6 -1,-0.3 -15,-0.0 -2,-0.2 0.426 77.0 132.3 -86.4 3.5 -27.9 -1.6 5.8 42 59 A Y < + 0 0 132 -3,-1.9 2,-0.3 -4,-0.1 -3,-0.1 -0.250 21.2 133.2 -58.5 138.2 -30.9 -2.9 3.8 43 60 A K - 0 0 54 3,-0.0 3,-0.2 0, 0.0 2,-0.1 -0.905 50.7-104.5-170.4 160.6 -32.4 -0.6 1.2 44 61 A S S S+ 0 0 94 -2,-0.3 25,-0.0 1,-0.2 0, 0.0 -0.264 95.5 42.0 -75.2 170.4 -33.6 -0.5 -2.4 45 62 A G S S+ 0 0 67 1,-0.2 2,-0.5 22,-0.1 -1,-0.2 0.873 77.3 168.4 61.5 42.0 -31.6 1.1 -5.2 46 63 A I - 0 0 8 -3,-0.2 21,-2.9 21,-0.1 2,-0.5 -0.738 20.6-167.2 -96.3 132.5 -28.2 -0.1 -4.0 47 64 A Q E -JM 19 66C 48 -28,-2.6 -28,-2.5 -2,-0.5 2,-0.4 -0.975 16.5-139.5-111.4 127.7 -25.1 0.2 -6.1 48 65 A V E -JM 18 65C 0 17,-2.8 17,-2.6 -2,-0.5 2,-0.6 -0.705 13.4-158.5 -85.8 131.0 -22.0 -1.7 -5.0 49 66 A R E -JM 17 64C 47 -32,-2.6 -32,-2.1 -2,-0.4 3,-0.3 -0.947 12.7-174.9-117.1 115.4 -18.7 0.1 -5.4 50 67 A L E + M 0 63C 0 13,-3.1 13,-1.9 -2,-0.6 -34,-0.1 -0.673 59.4 26.5-104.7 158.0 -15.6 -2.0 -5.6 51 69 A G S S+ 0 0 4 -36,-0.4 10,-0.2 -38,-0.4 2,-0.2 0.794 83.6 156.9 65.3 30.2 -11.9 -1.1 -5.7 52 70 A E + 0 0 10 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.556 23.6 153.9 -86.8 148.8 -12.5 2.2 -3.8 53 71 A D S S+ 0 0 16 1,-0.3 2,-0.8 4,-0.3 -1,-0.1 0.301 81.9 29.9-124.5 -80.6 -10.0 4.3 -1.8 54 72 A N S > S- 0 0 28 80,-0.2 3,-1.1 1,-0.1 -1,-0.3 -0.717 72.6-162.0 -78.3 113.6 -11.3 7.9 -2.0 55 73 A I T 3 S+ 0 0 26 78,-2.1 -1,-0.1 -2,-0.8 79,-0.1 0.487 88.5 49.1 -76.2 -3.8 -15.1 7.5 -2.3 56 74 A N T 3 S+ 0 0 120 77,-0.1 2,-0.4 1,-0.1 -1,-0.3 0.444 106.3 62.1-113.6 -3.5 -15.5 11.0 -3.6 57 75 A V S < S- 0 0 73 -3,-1.1 2,-0.8 76,-0.1 -4,-0.3 -0.993 77.9-132.6-127.4 128.5 -12.8 10.9 -6.2 58 76 A V + 0 0 112 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.726 30.2 174.4 -79.1 110.3 -12.7 8.6 -9.2 59 77 A E - 0 0 93 -2,-0.8 -1,-0.2 -5,-0.2 -4,-0.0 0.511 49.3-102.1-104.8 -8.7 -9.2 7.2 -9.1 60 78 A G S S+ 0 0 61 -9,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.427 103.5 76.7 108.9 -0.5 -9.3 4.7 -11.9 61 79 A N + 0 0 61 -10,-0.2 2,-0.1 38,-0.0 -9,-0.1 0.376 66.3 117.0-119.6 4.6 -9.7 1.3 -10.2 62 80 A E - 0 0 33 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.357 43.5-163.0 -76.4 153.4 -13.3 1.4 -9.3 63 81 A Q E -M 50 0C 41 -13,-1.9 -13,-3.1 -2,-0.1 2,-0.6 -0.972 6.0-163.6-130.3 120.8 -16.1 -0.9 -10.4 64 82 A F E +M 49 0C 81 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.928 16.9 168.8-103.8 117.5 -19.7 0.3 -9.9 65 83 A I E -M 48 0C 14 -17,-2.6 -17,-2.8 -2,-0.6 -2,-0.0 -0.981 29.8-126.4-136.9 123.0 -22.3 -2.5 -10.3 66 84 A S E -M 47 0C 55 -2,-0.4 25,-3.1 -19,-0.3 2,-0.3 -0.335 28.3-110.2 -66.1 151.3 -25.9 -2.2 -9.3 67 85 A A E -N 90 0C 18 -21,-2.9 23,-0.2 23,-0.2 -21,-0.1 -0.634 21.7-168.1 -78.1 132.9 -27.5 -4.8 -7.0 68 86 A S E S- 0 0 57 21,-2.3 2,-0.3 -2,-0.3 22,-0.2 0.713 72.3 -0.2 -90.4 -27.3 -29.9 -7.2 -8.6 69 87 A K E -N 89 0C 76 20,-1.2 20,-3.0 -23,-0.1 2,-0.4 -0.982 54.2-149.0-164.2 152.7 -31.1 -8.4 -5.2 70 88 A S E -N 88 0C 42 -2,-0.3 2,-0.4 18,-0.2 18,-0.2 -0.929 8.5-167.7-119.3 142.3 -30.9 -8.2 -1.5 71 89 A I E -N 87 0C 36 16,-2.9 16,-2.5 -2,-0.4 2,-0.2 -0.888 7.1-162.0-133.3 105.3 -31.5 -11.0 1.0 72 90 A V E -N 86 0C 49 -2,-0.4 14,-0.2 14,-0.2 12,-0.1 -0.617 42.6 -86.1 -80.1 148.2 -31.8 -10.0 4.7 73 91 A H > - 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