==== 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 03-AUG-08 2ZQ1 . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR T.BRANDT,B.BAUM,A.HEINE,G.KLEBE . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9092.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 136 61.0 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 . 71 31.8 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 . 15 6.7 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 . 4 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 3 0, 0.0 2,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 118.5 -13.8 4.4 12.4 2 17 A V B +A 171 0A 9 169,-2.9 169,-2.1 1,-0.2 123,-0.1 -0.864 360.0 4.6-101.2 125.2 -12.7 6.2 15.5 3 18 A G S S+ 0 0 43 121,-0.5 -1,-0.2 -2,-0.5 2,-0.1 0.690 102.9 120.3 79.7 20.1 -9.0 6.1 16.5 4 19 A G - 0 0 31 -3,-0.4 2,-0.3 167,-0.1 134,-0.2 -0.096 56.0-117.5 -97.7-161.1 -8.0 4.2 13.4 5 20 A Y E -B 137 0B 96 132,-2.2 132,-2.6 -3,-0.1 2,-0.4 -0.945 34.9 -84.4-138.7 160.7 -5.6 4.9 10.6 6 21 A T E -B 136 0B 70 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.463 35.4-151.0 -65.1 123.7 -5.8 5.4 6.8 7 22 A a - 0 0 18 128,-2.2 -1,-0.2 -2,-0.4 129,-0.1 0.933 35.4-115.9 -65.1 -41.5 -5.7 1.9 5.3 8 23 A G > - 0 0 26 127,-0.5 3,-2.0 -3,-0.1 4,-0.2 0.007 49.3 -50.8 104.1 140.9 -4.1 2.9 2.0 9 24 A A T 3 S- 0 0 47 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.163 118.2 -14.8 -57.9 124.7 -5.7 2.6 -1.4 10 25 A N T 3 S+ 0 0 19 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.645 90.0 128.9 60.5 22.2 -7.2 -0.8 -2.1 11 26 A T S < S+ 0 0 83 -3,-2.0 -2,-0.1 1,-0.3 -1,-0.1 0.572 76.4 48.1 -77.2 -9.4 -5.4 -2.5 0.7 12 27 A V S > S+ 0 0 6 -4,-0.2 3,-2.1 87,-0.1 -1,-0.3 -0.709 74.4 172.2-126.3 70.0 -8.7 -3.9 1.8 13 28 A P T 3 S+ 0 0 32 0, 0.0 88,-1.6 0, 0.0 38,-0.3 0.619 70.1 58.2 -69.4 -8.0 -9.9 -5.2 -1.5 14 29 A Y T 3 S+ 0 0 25 86,-0.2 15,-2.3 88,-0.1 2,-0.4 0.490 82.2 107.1 -92.2 -10.4 -13.0 -7.1 -0.3 15 30 A Q E < -J 28 0C 6 -3,-2.1 36,-0.4 13,-0.2 37,-0.4 -0.577 49.8-176.6 -74.6 129.4 -14.5 -3.8 1.3 16 31 A V E -J 27 0C 1 11,-2.4 11,-1.2 -2,-0.4 2,-0.4 -0.851 20.5-137.6-120.5 160.6 -17.4 -2.4 -0.7 17 32 A S E -JK 26 49C 1 32,-2.4 32,-2.3 -2,-0.3 2,-0.5 -0.970 14.7-140.6-113.6 131.0 -19.5 0.7 -0.2 18 33 A L E -JK 25 48C 0 7,-3.4 6,-2.5 -2,-0.4 7,-0.9 -0.863 25.8-168.6 -92.7 129.4 -23.2 0.5 -0.7 19 34 A N E +JK 23 47C 20 28,-3.1 28,-2.3 -2,-0.5 4,-0.2 -0.947 31.0 165.6-123.1 131.8 -24.5 3.6 -2.5 20 37 A S S S- 0 0 34 2,-2.3 3,-0.1 -2,-0.4 26,-0.1 -0.178 96.8 -45.3-131.6 47.5 -28.0 5.0 -3.1 21 38 A G S S+ 0 0 71 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.128 140.9 27.2 107.3 -10.4 -27.0 8.4 -4.3 22 39 A Y S S- 0 0 131 -4,-0.0 -2,-2.3 0, 0.0 2,-0.3 -0.941 101.5 -83.7-165.9 155.5 -24.5 8.6 -1.4 23 40 A H E +J 19 0C 35 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.519 50.8 158.4 -64.9 132.8 -22.5 6.1 0.7 24 41 A F E + 0 0 33 -6,-2.5 2,-0.3 1,-0.4 151,-0.2 0.539 57.5 8.5-134.0 -6.6 -24.7 4.7 3.5 25 42 A b E -J 18 0C 5 -7,-0.9 -7,-3.4 151,-0.1 -1,-0.4 -0.959 62.3-121.8-166.2 155.3 -23.2 1.3 4.5 26 43 A G E +J 17 0C 1 151,-2.9 12,-0.3 -2,-0.3 2,-0.3 -0.435 28.7 179.1 -90.0 173.1 -20.2 -1.0 4.1 27 44 A G E -J 16 0C 0 -11,-1.2 -11,-2.4 -2,-0.2 2,-0.4 -0.938 23.4-119.1-164.3 172.7 -20.2 -4.6 2.8 28 45 A S E -JL 15 36C 0 8,-2.5 8,-2.8 -2,-0.3 2,-0.5 -0.995 19.0-131.0-128.4 127.9 -17.9 -7.5 2.0 29 46 A L E + L 0 35C 0 -15,-2.3 74,-2.6 -2,-0.4 6,-0.2 -0.638 26.7 173.9 -74.2 121.7 -17.4 -9.2 -1.3 30 47 A I E - 0 0 18 4,-2.3 2,-0.3 -2,-0.5 5,-0.2 0.613 67.0 -14.7-108.6 -13.2 -17.6 -13.0 -0.8 31 48 A N E > S- L 0 34C 50 3,-1.2 3,-0.8 70,-0.1 -1,-0.3 -0.930 87.8 -75.7-166.5-176.4 -17.5 -14.0 -4.5 32 49 A S T 3 S+ 0 0 35 -2,-0.3 62,-2.7 1,-0.2 60,-0.1 0.678 128.3 32.3 -66.1 -14.5 -17.8 -12.4 -7.9 33 50 A Q T 3 S+ 0 0 85 60,-0.2 57,-2.2 1,-0.1 2,-0.4 0.508 109.9 65.2-116.0 -6.4 -21.6 -12.2 -7.6 34 51 A W E < -LM 31 89C 6 -3,-0.8 -4,-2.3 55,-0.2 -3,-1.2 -0.963 48.0-167.7-137.2 141.4 -22.4 -11.7 -3.9 35 52 A V E -LM 29 88C 0 53,-2.5 53,-2.3 -2,-0.4 2,-0.4 -0.953 12.8-148.5-120.9 137.2 -21.9 -9.2 -1.1 36 53 A V E +LM 28 87C 0 -8,-2.8 -8,-2.5 -2,-0.4 2,-0.2 -0.918 33.4 144.8-103.2 133.7 -22.5 -9.8 2.7 37 54 A S E - M 0 86C 0 49,-2.4 49,-2.1 -2,-0.4 2,-0.3 -0.765 51.1 -67.4-144.5-171.3 -23.7 -6.7 4.8 38 55 A A > - 0 0 0 -12,-0.3 3,-1.8 47,-0.3 47,-0.3 -0.707 33.2-130.1 -84.5 138.8 -26.0 -6.0 7.8 39 56 A A G > S+ 0 0 3 -2,-0.3 3,-2.1 1,-0.3 -1,-0.1 0.828 108.8 65.4 -54.7 -35.9 -29.7 -6.5 7.6 40 57 A H G 3 S+ 0 0 62 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.625 93.0 63.5 -68.6 -10.2 -30.1 -3.0 9.1 41 58 A b G < S+ 0 0 4 -3,-1.8 -1,-0.3 -15,-0.1 -2,-0.2 0.400 77.2 130.2 -82.8 -3.2 -28.5 -1.7 5.8 42 59 A Y < + 0 0 130 -3,-2.1 2,-0.3 -4,-0.1 -3,-0.0 -0.289 20.6 135.2 -60.2 138.1 -31.4 -3.0 3.7 43 60 A K - 0 0 58 -2,-0.0 3,-0.3 0, 0.0 2,-0.2 -0.941 51.2-107.2-164.1 160.4 -33.0 -0.7 1.2 44 61 A S S S+ 0 0 99 -2,-0.3 25,-0.0 1,-0.2 0, 0.0 -0.502 94.8 44.2 -87.3 165.8 -34.1 -1.0 -2.4 45 62 A G S S+ 0 0 66 1,-0.2 2,-0.4 -2,-0.2 -1,-0.2 0.887 75.3 171.0 75.2 34.7 -32.1 0.6 -5.2 46 63 A I - 0 0 8 -3,-0.3 21,-2.6 21,-0.1 2,-0.5 -0.609 20.3-164.7 -83.5 136.2 -28.6 -0.4 -4.0 47 64 A Q E -KN 19 66C 50 -28,-2.3 -28,-3.1 -2,-0.4 2,-0.4 -0.996 15.7-141.4-112.5 130.4 -25.6 0.2 -6.1 48 65 A V E -KN 18 65C 0 17,-3.0 17,-2.8 -2,-0.5 2,-0.5 -0.745 11.4-158.5 -92.0 130.5 -22.4 -1.7 -5.0 49 66 A R E -KN 17 64C 51 -32,-2.3 -32,-2.4 -2,-0.4 3,-0.3 -0.961 13.5-176.6-120.6 113.6 -19.2 0.1 -5.3 50 67 A L E + N 0 63C 2 13,-2.7 13,-2.4 -2,-0.5 -34,-0.1 -0.705 60.1 28.3-106.4 153.2 -16.0 -2.0 -5.5 51 69 A G S S+ 0 0 5 -36,-0.4 2,-0.2 48,-0.3 10,-0.2 0.687 84.3 156.9 68.1 23.6 -12.3 -1.0 -5.6 52 70 A E + 0 0 11 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.564 22.1 153.1 -81.5 142.4 -13.0 2.2 -3.8 53 71 A D S S+ 0 0 15 1,-0.4 2,-0.7 4,-0.3 -1,-0.1 0.402 80.7 29.0-117.1 -82.6 -10.6 4.3 -1.8 54 72 A N S > S- 0 0 30 80,-0.2 3,-1.0 1,-0.2 -1,-0.4 -0.655 73.7-159.9 -73.7 113.2 -11.7 8.0 -1.8 55 73 A I T 3 S+ 0 0 30 78,-2.5 -1,-0.2 -2,-0.7 79,-0.1 0.614 88.4 51.0 -79.3 -6.3 -15.5 7.5 -2.2 56 74 A N T 3 S+ 0 0 115 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.471 105.7 59.9-103.2 -4.3 -15.9 11.1 -3.5 57 75 A V S < S- 0 0 75 -3,-1.0 2,-0.7 76,-0.2 -4,-0.3 -0.985 77.8-130.1-126.1 131.9 -13.2 10.9 -6.2 58 76 A V + 0 0 112 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.747 32.5 171.6 -80.8 114.2 -13.0 8.6 -9.2 59 77 A E - 0 0 95 -2,-0.7 -1,-0.2 -5,-0.2 -7,-0.0 0.528 51.1-100.0-108.4 -14.9 -9.5 7.2 -9.0 60 78 A G S S+ 0 0 59 -9,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.264 103.8 77.5 117.4 -9.0 -9.5 4.5 -11.7 61 79 A N + 0 0 66 -10,-0.2 2,-0.1 38,-0.0 -9,-0.1 0.380 66.3 121.3-113.3 6.9 -10.0 1.2 -9.9 62 80 A E - 0 0 34 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.324 39.6-168.4 -74.0 147.1 -13.7 1.4 -9.2 63 81 A Q E -N 50 0C 43 -13,-2.4 -13,-2.7 -2,-0.1 2,-0.5 -0.971 6.9-164.6-128.4 123.7 -16.5 -0.9 -10.4 64 82 A F E +N 49 0C 79 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.927 16.3 170.2-106.3 120.4 -20.1 0.3 -9.9 65 83 A I E -N 48 0C 16 -17,-2.8 -17,-3.0 -2,-0.5 2,-0.1 -0.988 29.5-125.6-139.8 127.7 -22.7 -2.5 -10.2 66 84 A S E -N 47 0C 57 -2,-0.4 25,-3.0 -19,-0.2 26,-0.3 -0.488 28.7-114.9 -69.4 143.8 -26.4 -2.4 -9.4 67 85 A A E -O 90 0C 17 -21,-2.6 23,-0.3 23,-0.2 -22,-0.1 -0.579 19.8-165.7 -69.8 137.7 -27.9 -5.0 -7.0 68 86 A S E S- 0 0 54 21,-2.6 2,-0.3 1,-0.3 22,-0.2 0.663 71.7 -2.8 -92.3 -26.9 -30.4 -7.5 -8.6 69 87 A K E -O 89 0C 77 20,-1.0 20,-2.3 2,-0.0 2,-0.3 -0.980 56.0-150.4-160.1 156.6 -31.7 -8.8 -5.3 70 88 A S E -O 88 0C 40 -2,-0.3 2,-0.4 18,-0.2 18,-0.2 -0.967 7.6-164.1-127.3 144.6 -31.3 -8.5 -1.5 71 89 A I E -O 87 0C 40 16,-2.9 16,-2.4 -2,-0.3 2,-0.2 -0.897 6.9-158.3-134.1 105.5 -32.1 -11.2 1.0 72 90 A V E -O 86 0C 49 -2,-0.4 14,-0.2 14,-0.2 12,-0.1 -0.542 41.4 -87.9 -74.0 140.1 -32.4 -10.3 4.7 73 91 A H > - 0 0 22 12,-2.2 3,-2.0 10,-0.2 -1,-0.1 -0.224 37.0-124.1 -51.0 134.3 -31.8 -13.1 7.2 74 92 A P T 3 S+ 0 0 101 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.776 108.5 40.9 -58.0 -26.7 -35.2 -14.9 7.8 75 93 A S T 3 S+ 0 0 74 8,-0.1 2,-0.1 2,-0.0 -2,-0.1 0.131 79.8 144.7-106.0 13.2 -35.0 -14.3 11.6 76 94 A Y < - 0 0 59 -3,-2.0 2,-0.6 9,-0.1 7,-0.2 -0.359 32.0-162.6 -58.4 130.7 -33.7 -10.7 11.5 77 95 A N B >> -P 82 0D 65 5,-2.2 4,-2.7 1,-0.1 5,-0.6 -0.939 8.6-165.3-118.6 108.9 -35.2 -8.7 14.4 78 96 A S T 45S+ 0 0 78 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.762 87.5 56.9 -63.1 -27.1 -34.8 -4.9 13.8 79 97 A N T 45S+ 0 0 149 1,-0.2 -1,-0.2 3,-0.1 -2,-0.0 0.881 124.9 19.0 -76.5 -34.3 -35.7 -4.2 17.5 80 98 A T T 45S- 0 0 74 -3,-0.4 -2,-0.2 2,-0.1 -1,-0.2 0.536 94.8-131.2-109.4 -13.5 -32.9 -6.3 19.0 81 99 A L T ><5 + 0 0 31 -4,-2.7 3,-0.9 1,-0.3 2,-0.3 0.629 49.0 158.6 60.6 22.8 -30.6 -6.6 15.9 82 100 A N B 3 < +P 77 0D 37 -5,-0.6 -5,-2.2 1,-0.3 -1,-0.3 -0.598 68.4 16.5 -64.6 130.1 -30.4 -10.4 16.4 83 101 A N T 3 S+ 0 0 16 -2,-0.3 2,-1.6 -7,-0.2 -1,-0.3 0.894 80.6 178.7 64.0 48.6 -29.4 -12.0 13.1 84 102 A D < + 0 0 1 -3,-0.9 2,-0.3 75,-0.2 123,-0.2 -0.555 36.1 107.9 -85.0 76.4 -28.2 -8.7 11.6 85 103 A I + 0 0 0 -2,-1.6 -12,-2.2 -47,-0.3 2,-0.3 -0.990 37.9 177.1-153.2 143.7 -27.0 -10.0 8.2 86 104 A M E -MO 37 72C 0 -49,-2.1 -49,-2.4 -2,-0.3 2,-0.4 -0.984 21.3-132.6-146.0 156.3 -28.1 -9.8 4.6 87 105 A L E -MO 36 71C 0 -16,-2.4 -16,-2.9 -2,-0.3 2,-0.4 -0.882 16.2-164.3-107.2 140.0 -27.0 -11.0 1.1 88 106 A I E -MO 35 70C 0 -53,-2.3 -53,-2.5 -2,-0.4 2,-0.4 -0.997 8.3-148.8-128.0 124.1 -26.9 -8.7 -1.9 89 107 A K E -MO 34 69C 37 -20,-2.3 -21,-2.6 -2,-0.4 -20,-1.0 -0.783 14.2-130.7 -95.5 136.6 -26.6 -10.1 -5.5 90 108 A L E - 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