==== 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 02-DEC-04 1Y5A . COMPND 2 MOLECULE: TRYPSIN, CATIONIC; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR A.DI FENZA,A.HEINE,G.KLEBE . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9175.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 135 60.5 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 . 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 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 T I 0 0 2 0, 0.0 2,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 121.0 10.8 9.9 30.6 2 17 T V B +A 171 0A 9 169,-2.7 169,-1.9 1,-0.2 123,-0.1 -0.866 360.0 8.6-100.6 131.1 11.8 8.0 33.8 3 18 T G S S+ 0 0 42 121,-0.5 -1,-0.2 -2,-0.4 169,-0.1 0.678 103.2 115.0 79.9 13.2 9.7 5.0 34.9 4 19 T G - 0 0 34 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.007 58.1-113.5 -99.1-159.3 7.6 4.9 31.7 5 20 T Y E -B 137 0B 118 132,-2.4 132,-3.0 -3,-0.1 2,-0.4 -0.940 35.2 -85.8-137.5 160.1 7.0 2.5 28.9 6 21 T T E -B 136 0B 73 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.520 38.4-149.2 -63.5 119.3 7.7 2.3 25.1 7 22 T a - 0 0 17 128,-2.3 -1,-0.2 -2,-0.4 129,-0.1 0.903 33.8-113.1 -62.8 -38.8 4.6 4.0 23.6 8 23 T G > - 0 0 27 127,-0.5 3,-1.9 -3,-0.0 4,-0.2 0.045 49.7 -56.2 103.0 136.8 4.5 2.0 20.4 9 24 T A T 3 S- 0 0 56 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.190 116.5 -13.1 -53.9 123.8 5.1 3.6 17.0 10 25 T N T 3 S+ 0 0 30 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.599 90.6 126.9 64.7 20.8 2.9 6.6 16.1 11 26 T T S < S+ 0 0 85 -3,-1.9 -2,-0.1 1,-0.2 -1,-0.1 0.419 76.6 48.6 -84.2 -3.7 0.4 5.9 19.0 12 27 T V S > S+ 0 0 7 -4,-0.2 3,-2.0 87,-0.1 -1,-0.2 -0.723 75.1 172.5-126.0 72.1 0.9 9.6 20.1 13 28 T P T 3 S+ 0 0 32 0, 0.0 88,-1.8 0, 0.0 38,-0.3 0.610 70.4 58.3 -71.6 -9.9 0.5 11.1 16.7 14 29 T Y T 3 S+ 0 0 22 86,-0.2 15,-2.4 88,-0.1 2,-0.4 0.496 81.3 107.7 -88.4 -10.6 0.5 14.8 18.0 15 30 T Q E < -J 28 0C 6 -3,-2.0 37,-0.4 13,-0.2 36,-0.4 -0.554 50.4-173.5 -71.5 125.9 3.9 14.4 19.5 16 31 T V E -J 27 0C 1 11,-2.8 11,-1.3 -2,-0.4 2,-0.4 -0.826 19.3-138.7-116.7 159.5 6.6 16.2 17.6 17 32 T S E -JK 26 49C 0 32,-2.3 32,-2.6 -2,-0.3 2,-0.5 -0.969 15.1-141.9-109.6 131.5 10.4 16.3 17.9 18 33 T L E -JK 25 48C 0 7,-3.0 6,-2.7 -2,-0.4 7,-1.0 -0.872 24.7-167.7 -94.8 125.7 12.2 19.7 17.5 19 34 T N E +JK 23 47C 19 28,-2.8 28,-2.4 -2,-0.5 4,-0.2 -0.968 31.6 167.0-123.8 130.8 15.4 19.2 15.7 20 37 T S S S- 0 0 31 2,-2.3 3,-0.1 -2,-0.4 26,-0.1 -0.323 97.4 -46.6-129.7 47.5 18.3 21.6 15.2 21 38 T G S S+ 0 0 69 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.181 140.8 26.6 105.5 -11.1 20.7 18.9 13.9 22 39 T Y S S- 0 0 129 -4,-0.0 -2,-2.3 0, 0.0 2,-0.3 -0.936 103.0 -80.5-170.9 153.6 19.6 16.7 16.8 23 40 T H E +J 19 0C 36 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.521 50.8 158.6 -64.8 131.5 16.5 16.3 18.9 24 41 T F E + 0 0 33 -6,-2.7 2,-0.3 1,-0.4 151,-0.2 0.525 58.6 4.7-129.8 -12.8 16.4 18.9 21.7 25 42 T b E -J 18 0C 8 -7,-1.0 -7,-3.0 151,-0.1 -1,-0.4 -0.983 63.1-118.8-163.7 158.2 12.8 19.3 22.8 26 43 T G E +J 17 0C 0 151,-2.9 12,-0.4 -2,-0.3 2,-0.3 -0.431 28.8 179.0 -89.0 176.5 9.3 17.9 22.3 27 44 T G E -J 16 0C 0 -11,-1.3 -11,-2.8 -2,-0.2 2,-0.4 -0.961 22.9-120.3-166.6 173.2 6.2 19.7 21.0 28 45 T S E -JL 15 36C 0 8,-2.5 8,-2.7 -2,-0.3 2,-0.5 -0.991 18.5-131.6-130.8 127.6 2.5 19.2 20.2 29 46 T L E + L 0 35C 0 -15,-2.4 74,-2.2 -2,-0.4 6,-0.3 -0.667 26.2 174.5 -74.9 123.9 0.8 19.6 16.9 30 47 T I E - 0 0 18 4,-2.7 2,-0.3 -2,-0.5 5,-0.2 0.594 67.2 -11.1-112.3 -13.5 -2.3 21.7 17.4 31 48 T N E > S- L 0 34C 47 3,-1.3 3,-0.8 70,-0.1 -1,-0.3 -0.938 88.7 -77.5-162.5-176.3 -3.4 22.1 13.8 32 49 T S T 3 S+ 0 0 34 -2,-0.3 62,-3.0 1,-0.2 60,-0.1 0.694 128.3 32.6 -64.9 -14.6 -1.9 21.5 10.3 33 50 T Q T 3 S+ 0 0 85 60,-0.2 57,-2.6 1,-0.1 2,-0.4 0.465 110.7 62.4-116.8 -7.3 0.3 24.7 10.6 34 51 T W E < -LM 31 89C 2 -3,-0.8 -4,-2.7 55,-0.2 -3,-1.3 -0.974 48.1-167.1-138.3 142.1 1.2 25.1 14.3 35 52 T V E -LM 29 88C 0 53,-2.7 53,-2.5 -2,-0.4 2,-0.4 -0.954 14.8-144.3-119.8 140.3 3.0 23.4 17.1 36 53 T V E +LM 28 87C 0 -8,-2.7 -8,-2.5 -2,-0.4 2,-0.2 -0.899 34.4 148.8 -99.5 130.1 2.9 24.3 20.9 37 54 T S E - M 0 86C 0 49,-2.5 49,-2.5 -2,-0.4 2,-0.3 -0.789 49.4 -71.6-141.5-176.4 6.2 23.9 22.9 38 55 T A > - 0 0 0 -12,-0.4 3,-1.7 47,-0.3 47,-0.3 -0.711 30.8-133.1 -79.0 135.9 7.9 25.4 25.9 39 56 T A G > S+ 0 0 3 -2,-0.3 3,-2.1 1,-0.3 -1,-0.1 0.825 106.6 65.7 -58.8 -31.9 9.4 28.9 25.6 40 57 T H G 3 S+ 0 0 47 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.637 94.1 62.1 -71.2 -6.3 12.6 27.6 27.3 41 58 T b G < S+ 0 0 4 -3,-1.7 -1,-0.3 -15,-0.0 -2,-0.2 0.404 78.1 132.3 -91.3 0.1 13.0 25.5 24.1 42 59 T Y < + 0 0 133 -3,-2.1 2,-0.3 -4,-0.1 -3,-0.0 -0.261 20.9 137.8 -53.5 136.7 13.3 28.6 21.9 43 60 T K - 0 0 63 0, 0.0 3,-0.3 0, 0.0 2,-0.2 -0.942 50.2-101.9-163.9 167.0 16.1 28.7 19.4 44 61 T S S S+ 0 0 95 -2,-0.3 25,-0.0 1,-0.2 0, 0.0 -0.474 95.5 38.2 -83.0 160.1 16.6 29.8 15.8 45 62 T G S S+ 0 0 68 1,-0.2 2,-0.4 -2,-0.2 -1,-0.2 0.884 74.3 172.8 72.4 37.8 16.7 27.2 13.0 46 63 T I - 0 0 6 -3,-0.3 21,-2.7 -26,-0.1 2,-0.5 -0.632 19.0-166.0 -84.5 133.4 14.1 24.7 14.1 47 64 T Q E -KN 19 66C 50 -28,-2.4 -28,-2.8 -2,-0.4 2,-0.4 -0.983 16.9-141.8-111.0 127.4 13.0 21.8 12.0 48 65 T V E -KN 18 65C 0 17,-3.0 17,-2.9 -2,-0.5 2,-0.6 -0.774 11.7-158.0 -89.5 130.0 9.7 20.1 13.2 49 66 T R E -KN 17 64C 50 -32,-2.6 -32,-2.3 -2,-0.4 3,-0.3 -0.959 13.6-177.5-117.0 115.3 9.7 16.4 12.8 50 67 T L E + N 0 63C 3 13,-2.9 13,-1.8 -2,-0.6 -34,-0.1 -0.678 60.3 31.9-107.5 158.5 6.3 14.8 12.8 51 69 T G S S+ 0 0 4 -36,-0.4 2,-0.3 48,-0.3 10,-0.3 0.680 84.2 154.9 68.2 20.6 5.3 11.1 12.6 52 70 T E + 0 0 10 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.556 21.7 149.9 -84.5 141.5 8.4 10.0 14.5 53 71 T D S S+ 0 0 14 1,-0.4 2,-0.7 -2,-0.3 -1,-0.1 0.362 81.7 30.5-118.4 -82.0 9.0 6.9 16.5 54 72 T N S > S- 0 0 31 80,-0.2 3,-1.2 1,-0.2 -1,-0.4 -0.631 73.1-162.1 -72.1 112.2 12.7 6.1 16.3 55 73 T I T 3 S+ 0 0 28 78,-2.7 -1,-0.2 -2,-0.7 79,-0.1 0.579 87.6 52.7 -78.4 -4.3 14.3 9.6 15.9 56 74 T N T 3 S+ 0 0 117 77,-0.2 2,-0.4 1,-0.1 -1,-0.3 0.379 105.5 59.1-104.0 3.1 17.5 8.0 14.6 57 75 T V S < S- 0 0 75 -3,-1.2 2,-0.9 76,-0.2 -4,-0.3 -0.999 77.2-129.5-135.4 132.1 15.9 5.8 11.8 58 76 T V + 0 0 114 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.796 32.3 172.4 -81.4 109.1 13.8 6.8 8.8 59 77 T E - 0 0 94 -2,-0.9 -1,-0.2 -5,-0.2 -7,-0.0 0.414 50.9-102.5-103.8 -3.6 10.9 4.5 9.3 60 78 T G S S+ 0 0 58 0, 0.0 -2,-0.1 0, 0.0 -8,-0.1 0.396 103.1 77.7 103.1 3.8 8.6 5.9 6.5 61 79 T N + 0 0 54 -10,-0.3 2,-0.1 38,-0.0 -9,-0.1 0.318 65.9 120.1-121.3 12.1 6.0 8.0 8.2 62 80 T E - 0 0 34 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.362 41.3-166.6 -73.7 150.8 8.0 11.1 9.0 63 81 T Q E -N 50 0C 39 -13,-1.8 -13,-2.9 -2,-0.1 2,-0.5 -0.947 6.9-165.2-128.1 120.7 7.4 14.6 7.8 64 82 T F E +N 49 0C 79 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.910 17.4 169.3-103.3 117.6 10.3 17.1 8.3 65 83 T I E -N 48 0C 14 -17,-2.9 -17,-3.0 -2,-0.5 2,-0.1 -0.985 29.6-125.6-134.1 130.1 9.2 20.7 8.0 66 84 T S E -N 47 0C 66 -2,-0.4 25,-2.8 -19,-0.3 26,-0.3 -0.451 27.7-112.1 -72.7 148.8 11.1 23.9 8.8 67 85 T A E -O 90 0C 26 -21,-2.7 23,-0.3 23,-0.2 3,-0.1 -0.554 21.8-167.7 -73.2 137.2 9.7 26.5 11.2 68 86 T S E S+ 0 0 65 21,-2.8 2,-0.3 1,-0.4 22,-0.2 0.649 72.2 0.5 -99.7 -19.6 8.8 29.8 9.5 69 87 T K E -O 89 0C 79 20,-1.0 20,-2.6 2,-0.0 -1,-0.4 -0.959 57.3-153.4-163.4 152.9 8.3 31.7 12.7 70 88 T S E -O 88 0C 41 -2,-0.3 2,-0.4 18,-0.2 18,-0.2 -0.976 6.9-165.3-128.6 142.2 8.5 31.2 16.5 71 89 T I E -O 87 0C 38 16,-2.8 16,-2.5 -2,-0.4 2,-0.2 -0.924 5.6-159.1-135.4 107.5 6.5 33.2 19.1 72 90 T V E -O 86 0C 50 -2,-0.4 14,-0.2 14,-0.2 12,-0.1 -0.589 42.5 -88.2 -79.4 140.9 7.5 33.1 22.7 73 91 T H > - 0 0 22 12,-2.3 3,-1.6 10,-0.3 -1,-0.1 -0.198 36.2-123.6 -49.6 136.9 4.8 34.1 25.2 74 92 T P T 3 S+ 0 0 98 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.784 109.2 41.4 -59.8 -26.9 5.0 37.8 25.7 75 93 T S T 3 S+ 0 0 70 8,-0.1 2,-0.1 2,-0.1 -2,-0.1 0.184 78.9 143.8-104.7 12.1 5.4 37.4 29.5 76 94 T Y < - 0 0 54 -3,-1.6 2,-0.6 9,-0.1 7,-0.2 -0.381 34.2-158.7 -57.4 129.6 7.8 34.4 29.6 77 95 T N B >> -P 82 0D 69 5,-2.2 4,-2.3 -2,-0.1 5,-0.6 -0.954 6.2-161.9-112.1 112.3 10.3 34.7 32.4 78 96 T S T 45S+ 0 0 88 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.586 87.7 53.2 -74.2 -12.5 13.5 32.7 31.8 79 97 T E T 45S+ 0 0 173 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.900 125.7 21.6 -84.3 -44.2 14.5 32.7 35.5 80 98 T T T 45S- 0 0 67 -3,-0.2 -2,-0.2 2,-0.1 3,-0.1 0.478 95.1-130.7 -98.4 -13.5 11.3 31.3 36.9 81 99 T Y T ><5 + 0 0 66 -4,-2.3 3,-0.9 1,-0.2 2,-0.2 0.647 48.1 161.8 59.3 21.3 9.8 29.7 33.7 82 100 T N B 3 < +P 77 0D 37 -5,-0.6 -5,-2.2 1,-0.3 -1,-0.2 -0.545 68.9 16.7 -61.2 129.7 6.5 31.5 34.4 83 101 T N T 3 S+ 0 0 16 -2,-0.2 2,-2.1 -7,-0.2 -10,-0.3 0.910 82.1 179.9 66.6 46.8 4.6 31.5 31.1 84 102 T D < + 0 0 0 -3,-0.9 2,-0.3 75,-0.2 123,-0.2 -0.484 35.8 111.4 -84.5 75.6 6.7 28.7 29.6 85 103 T I + 0 0 0 -2,-2.1 -12,-2.3 -47,-0.3 2,-0.3 -0.998 36.7 175.3-149.8 144.7 5.0 28.4 26.3 86 104 T M E -MO 37 72C 0 -49,-2.5 -49,-2.5 -2,-0.3 2,-0.4 -0.993 20.0-137.7-147.7 151.0 5.8 29.1 22.7 87 105 T L E -MO 36 71C 0 -16,-2.5 -16,-2.8 -2,-0.3 2,-0.4 -0.917 13.4-163.2-110.9 141.0 4.1 28.7 19.3 88 106 T I E -MO 35 70C 0 -53,-2.5 -53,-2.7 -2,-0.4 2,-0.4 -0.999 8.5-147.9-127.2 126.0 6.0 27.5 16.1 89 107 T K E -MO 34 69C 39 -20,-2.6 -21,-2.8 -2,-0.4 -20,-1.0 -0.830 16.3-130.0 -91.9 135.0 4.5 27.9 12.6 90 108 T L E - 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