==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 02-DEC-11 3UWI . 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) . 9496.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 131 58.7 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 . 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 . 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 6.3 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 . 10 4.5 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 1 0 0 1 0 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 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 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,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 123.2 -8.3 7.1 19.0 2 17 A V B +A 171 0A 10 169,-3.2 169,-1.9 1,-0.2 123,-0.1 -0.884 360.0 7.6-102.3 132.6 -10.5 7.6 15.9 3 18 A G S S+ 0 0 40 121,-0.5 -1,-0.2 -2,-0.4 167,-0.1 0.664 103.9 116.4 75.6 17.8 -12.2 4.7 14.2 4 19 A G - 0 0 34 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 0.025 57.1-113.9 -99.2-154.3 -11.2 2.2 17.0 5 20 A Y E -B 137 0B 115 132,-2.5 132,-2.9 -3,-0.1 2,-0.4 -0.959 34.0 -85.2-145.4 156.6 -13.0 0.1 19.6 6 21 A T E -B 136 0B 74 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.542 38.1-151.3 -64.4 121.8 -13.4 -0.2 23.3 7 22 A a - 0 0 17 128,-2.2 -1,-0.2 -2,-0.4 129,-0.1 0.914 34.5-113.9 -62.3 -43.3 -10.4 -2.3 24.4 8 23 A G > - 0 0 26 127,-0.5 3,-1.9 -3,-0.1 4,-0.3 -0.014 48.1 -56.3 105.4 139.2 -12.0 -3.9 27.5 9 24 A A T 3 S- 0 0 57 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.224 117.9 -11.8 -59.2 123.4 -11.0 -3.2 31.0 10 25 A N T 3 S+ 0 0 31 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.676 90.7 127.2 64.5 23.4 -7.3 -3.9 31.7 11 26 A T S < S+ 0 0 84 -3,-1.9 -2,-0.1 1,-0.2 -1,-0.1 0.624 76.9 47.0 -80.0 -14.9 -6.8 -5.7 28.4 12 27 A V S > S+ 0 0 8 -4,-0.3 3,-2.0 87,-0.1 -1,-0.2 -0.728 74.8 173.6-122.9 74.7 -3.8 -3.4 27.7 13 28 A P T 3 S+ 0 0 31 0, 0.0 88,-1.6 0, 0.0 38,-0.3 0.577 71.4 56.9 -76.6 -6.0 -2.1 -3.7 31.1 14 29 A Y T 3 S+ 0 0 22 86,-0.2 15,-2.5 88,-0.1 2,-0.3 0.460 81.7 108.9 -93.7 -7.1 1.0 -1.6 30.2 15 30 A Q E < -I 28 0C 5 -3,-2.0 37,-0.4 13,-0.2 36,-0.4 -0.569 49.5-173.7 -73.8 127.3 -1.0 1.4 29.2 16 31 A V E -I 27 0C 1 11,-2.5 11,-1.1 -2,-0.3 2,-0.5 -0.855 20.0-138.2-117.1 158.6 -0.7 4.3 31.6 17 32 A S E -IJ 26 49C 1 32,-2.3 32,-2.7 -2,-0.3 2,-0.5 -0.960 15.7-142.4-107.3 133.5 -2.5 7.7 31.9 18 33 A L E -IJ 25 48C 0 7,-2.9 6,-2.5 -2,-0.5 7,-1.0 -0.869 22.8-167.2 -94.6 126.2 -0.3 10.7 32.8 19 34 A N E +IJ 23 47C 20 28,-2.8 28,-2.6 -2,-0.5 4,-0.2 -0.962 29.6 167.8-124.6 126.2 -2.2 13.0 35.1 20 37 A S S S- 0 0 28 2,-2.2 26,-0.1 -2,-0.4 3,-0.1 -0.406 97.5 -49.0-123.9 49.9 -1.4 16.6 36.1 21 38 A G S S+ 0 0 70 26,-0.1 2,-0.3 24,-0.0 -2,-0.1 0.268 140.5 31.6 96.8 -8.4 -4.8 17.3 37.7 22 39 A Y S S- 0 0 132 -4,-0.0 -2,-2.2 0, 0.0 2,-0.3 -0.929 102.2 -83.6-168.6 154.1 -6.3 15.9 34.4 23 40 A H E +I 19 0C 39 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.543 52.3 156.4 -66.2 130.1 -5.4 13.2 31.9 24 41 A F E + 0 0 31 -6,-2.5 2,-0.3 1,-0.4 151,-0.2 0.561 57.3 3.2-130.5 -17.5 -3.0 14.8 29.3 25 42 A b E -I 18 0C 8 -7,-1.0 -7,-2.9 151,-0.1 -1,-0.4 -0.982 61.7-119.0-160.3 161.2 -1.0 12.0 27.7 26 43 A G E +I 17 0C 2 151,-3.0 12,-0.4 -2,-0.3 2,-0.3 -0.428 26.9 179.6 -93.7 179.0 -0.5 8.3 27.5 27 44 A G E -I 16 0C 0 -11,-1.1 -11,-2.5 -2,-0.2 2,-0.4 -0.955 23.3-118.1-166.1 173.4 2.6 6.2 28.4 28 45 A S E -IK 15 36C 0 8,-2.3 8,-2.8 -2,-0.3 2,-0.6 -0.992 19.3-131.2-129.4 128.6 3.9 2.6 28.5 29 46 A L E + K 0 35C 0 -15,-2.5 74,-2.6 -2,-0.4 6,-0.2 -0.673 27.4 173.6 -77.4 116.9 5.1 0.8 31.6 30 47 A I E - 0 0 17 4,-2.3 2,-0.3 -2,-0.6 75,-0.2 0.635 67.6 -12.1-104.4 -18.3 8.4 -0.8 30.7 31 48 A N E > S- K 0 34C 53 3,-1.2 3,-0.8 70,-0.1 -1,-0.3 -0.921 89.8 -75.8-160.8-175.3 9.3 -2.1 34.1 32 49 A S T 3 S+ 0 0 35 -2,-0.3 62,-3.0 1,-0.2 60,-0.1 0.684 128.3 31.6 -64.7 -14.5 8.1 -1.7 37.7 33 50 A Q T 3 S+ 0 0 80 60,-0.2 57,-2.7 1,-0.1 2,-0.4 0.464 109.1 66.6-121.4 -1.4 9.8 1.8 37.9 34 51 A W E < -KL 31 89C 5 -3,-0.8 -4,-2.3 55,-0.2 -3,-1.2 -0.976 47.5-167.9-137.2 140.6 9.8 3.3 34.5 35 52 A V E -KL 29 88C 0 53,-2.5 53,-2.8 -2,-0.4 2,-0.5 -0.950 14.6-146.3-120.6 136.2 7.3 4.7 31.9 36 53 A V E +KL 28 87C 0 -8,-2.8 -8,-2.3 -2,-0.4 2,-0.2 -0.912 34.9 147.3 -98.7 129.7 8.1 5.6 28.3 37 54 A S E - L 0 86C 0 49,-2.8 49,-2.2 -2,-0.5 2,-0.3 -0.711 49.0 -68.6-141.3-167.2 6.2 8.5 26.8 38 55 A A > - 0 0 0 -12,-0.4 3,-1.6 47,-0.3 47,-0.3 -0.748 28.9-134.5 -93.2 141.5 6.7 11.3 24.3 39 56 A A G > S+ 0 0 3 -2,-0.3 3,-2.0 1,-0.3 -1,-0.1 0.849 107.7 63.1 -58.8 -33.0 9.0 14.3 24.9 40 57 A H G 3 S+ 0 0 53 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.647 94.7 62.7 -70.9 -10.9 6.3 16.6 23.7 41 58 A b G < S+ 0 0 5 -3,-1.6 -1,-0.3 -15,-0.1 -2,-0.2 0.375 77.8 133.1 -85.6 -0.5 4.2 15.4 26.7 42 59 A Y < + 0 0 131 -3,-2.0 2,-0.3 -4,-0.1 -3,-0.0 -0.256 19.8 134.5 -55.3 135.7 6.8 16.8 29.2 43 60 A K - 0 0 49 0, 0.0 3,-0.3 0, 0.0 2,-0.1 -0.936 50.8-101.4-163.1 168.3 5.5 18.8 32.1 44 61 A S S S+ 0 0 92 -2,-0.3 25,-0.0 1,-0.2 0, 0.0 -0.476 94.7 40.8 -84.1 163.2 6.2 19.0 35.8 45 62 A G S S+ 0 0 67 1,-0.2 2,-0.4 -2,-0.1 -1,-0.2 0.841 74.3 172.3 72.8 37.0 3.9 17.5 38.4 46 63 A I - 0 0 8 -3,-0.3 21,-2.7 -26,-0.1 2,-0.5 -0.625 17.9-168.1 -84.2 132.1 3.1 14.2 36.7 47 64 A Q E -JM 19 66C 49 -28,-2.6 -28,-2.8 -2,-0.4 2,-0.5 -0.984 17.1-140.7-112.0 128.4 1.2 11.5 38.4 48 65 A V E -JM 18 65C 0 17,-2.9 17,-2.9 -2,-0.5 2,-0.6 -0.783 11.7-157.1 -89.4 131.0 1.3 8.1 36.6 49 66 A R E -JM 17 64C 49 -32,-2.7 -32,-2.3 -2,-0.5 3,-0.3 -0.949 13.1-175.9-117.2 112.7 -2.0 6.2 36.7 50 67 A L E + M 0 63C 2 13,-3.1 13,-2.1 -2,-0.6 -34,-0.1 -0.657 61.1 29.2-102.2 157.7 -1.7 2.4 36.2 51 69 A G S S+ 0 0 6 -36,-0.4 10,-0.3 -38,-0.3 2,-0.2 0.678 84.2 156.9 67.6 21.4 -4.5 -0.2 35.9 52 70 A E + 0 0 10 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.543 22.2 150.3 -83.2 139.8 -7.0 2.3 34.4 53 71 A D S S+ 0 0 15 1,-0.4 2,-0.8 4,-0.3 -1,-0.2 0.373 81.4 30.4-116.7 -80.4 -10.0 1.7 32.3 54 72 A N S > S- 0 0 29 80,-0.2 3,-1.0 1,-0.2 -1,-0.4 -0.694 72.8-162.3 -75.6 113.6 -12.5 4.4 33.0 55 73 A I T 3 S+ 0 0 28 78,-2.7 -1,-0.2 -2,-0.8 79,-0.1 0.634 85.5 54.1 -73.6 -11.4 -10.2 7.4 33.9 56 74 A N T 3 S+ 0 0 115 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.470 106.0 53.5-100.2 -4.6 -13.0 9.3 35.6 57 75 A V S < S- 0 0 76 -3,-1.0 2,-0.7 76,-0.2 -4,-0.3 -0.997 79.1-125.8-133.2 133.7 -14.1 6.6 38.0 58 76 A V + 0 0 111 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.729 33.3 173.4 -76.3 114.3 -12.1 4.6 40.6 59 77 A E - 0 0 102 -2,-0.7 -1,-0.2 -5,-0.2 -7,-0.0 0.604 51.1 -99.6-104.0 -17.2 -13.0 1.0 39.6 60 78 A G S S+ 0 0 58 -9,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.363 103.3 76.7 120.3 -4.5 -10.6 -0.8 42.0 61 79 A N + 0 0 65 -10,-0.3 -9,-0.1 38,-0.0 2,-0.1 0.322 66.5 120.6-116.5 8.4 -7.5 -1.9 40.0 62 80 A E - 0 0 33 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.310 41.8-165.0 -73.1 151.9 -5.7 1.4 39.8 63 81 A Q E -M 50 0C 37 -13,-2.1 -13,-3.1 -2,-0.1 2,-0.6 -0.969 7.1-163.9-130.6 121.8 -2.3 2.4 41.1 64 82 A F E +M 49 0C 79 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.934 16.3 170.8-105.4 120.4 -1.5 6.1 41.3 65 83 A I E -M 48 0C 12 -17,-2.9 -17,-2.9 -2,-0.6 2,-0.1 -0.988 28.3-128.4-136.0 122.5 2.2 6.8 41.6 66 84 A S E -M 47 0C 50 -2,-0.4 25,-2.6 -19,-0.3 26,-0.3 -0.377 27.0-113.6 -66.3 144.7 3.8 10.2 41.4 67 85 A A E -N 90 0C 19 -21,-2.7 23,-0.3 23,-0.2 3,-0.1 -0.580 20.9-166.8 -70.9 138.9 6.8 10.7 39.1 68 86 A S E S- 0 0 59 21,-2.8 2,-0.3 1,-0.4 22,-0.2 0.821 72.1 -1.4 -91.7 -37.4 10.1 11.5 40.8 69 87 A K E -N 89 0C 78 20,-1.0 20,-2.7 -25,-0.0 2,-0.4 -0.994 56.9-149.0-150.4 151.3 11.9 12.6 37.6 70 88 A S E -N 88 0C 40 -2,-0.3 2,-0.5 18,-0.2 18,-0.2 -0.981 10.4-163.4-120.4 137.3 11.3 13.1 33.9 71 89 A I E -N 87 0C 37 16,-3.0 16,-2.6 -2,-0.4 2,-0.3 -0.934 4.8-159.8-125.9 104.3 14.1 12.7 31.4 72 90 A V E -N 86 0C 52 -2,-0.5 14,-0.2 14,-0.2 12,-0.1 -0.589 41.1 -88.7 -77.4 141.5 13.5 14.1 27.9 73 91 A H > - 0 0 22 12,-2.4 3,-1.9 10,-0.3 -1,-0.1 -0.250 35.0-125.6 -49.1 137.5 15.7 12.7 25.1 74 92 A P T 3 S+ 0 0 102 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.726 109.4 41.2 -62.6 -21.3 19.0 14.8 24.9 75 93 A S T 3 S+ 0 0 71 8,-0.1 2,-0.1 2,-0.0 -2,-0.1 0.187 78.1 142.6-110.5 15.9 18.4 15.4 21.2 76 94 A Y < - 0 0 57 -3,-1.9 2,-0.6 9,-0.1 7,-0.2 -0.394 33.2-163.2 -59.3 125.9 14.6 16.0 21.3 77 95 A N B >>> -O 82 0D 56 5,-2.4 4,-2.3 -2,-0.1 5,-0.6 -0.927 12.0-167.8-115.2 105.8 13.9 18.8 18.8 78 96 A S T 345S+ 0 0 78 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.752 86.1 62.4 -65.4 -19.9 10.5 20.3 19.3 79 97 A E T 345S+ 0 0 167 1,-0.2 -1,-0.2 -3,-0.1 -3,-0.0 0.919 123.4 16.8 -67.3 -42.1 10.8 22.1 15.9 80 98 A T T <45S- 0 0 35 -3,-0.5 -2,-0.2 2,-0.1 77,-0.2 0.484 96.4-126.1-109.0 -11.9 10.9 18.8 14.0 81 99 A Y T ><5 + 0 0 65 -4,-2.3 3,-0.8 1,-0.3 -3,-0.2 0.540 54.4 157.7 64.7 12.7 9.6 16.3 16.6 82 100 A N B 3 < +O 77 0D 35 -5,-0.6 -5,-2.4 1,-0.2 -1,-0.3 -0.443 64.8 14.3 -67.2 135.8 12.8 14.3 16.0 83 101 A N T 3 S+ 0 0 18 -7,-0.2 2,-2.1 1,-0.2 -10,-0.3 0.904 77.8 179.4 63.7 46.7 13.6 12.1 19.0 84 102 A D < + 0 0 1 -3,-0.8 2,-0.3 75,-0.2 123,-0.2 -0.508 34.9 117.4 -80.8 75.3 10.1 12.5 20.6 85 103 A I + 0 0 0 -2,-2.1 -12,-2.4 -47,-0.3 2,-0.3 -0.997 36.2 179.5-147.1 143.8 10.7 10.2 23.6 86 104 A M E -LN 37 72C 0 -49,-2.2 -49,-2.8 -2,-0.3 2,-0.4 -0.994 17.8-142.8-145.4 139.8 10.8 10.8 27.4 87 105 A L E -LN 36 71C 0 -16,-2.6 -16,-3.0 -2,-0.3 2,-0.5 -0.886 13.4-162.2-105.2 137.2 11.4 8.5 30.4 88 106 A I E -LN 35 70C 0 -53,-2.8 -53,-2.5 -2,-0.4 2,-0.4 -0.984 7.0-150.1-120.5 123.4 9.4 8.9 33.6 89 107 A K E -LN 34 69C 34 -20,-2.7 -21,-2.8 -2,-0.5 -20,-1.0 -0.818 14.7-131.2 -95.0 135.8 10.7 7.4 36.8 90 108 A L E - 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