==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 08-DEC-10 3PWC . 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) . 9269.0 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 . 70 31.4 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 . 20 9.0 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 . 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 0 1 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 . 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 . 3 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 0.000 360.0 360.0 360.0 123.2 10.5 9.6 30.5 2 17 A V B +A 171 0A 10 169,-3.0 169,-2.0 1,-0.2 123,-0.1 -0.889 360.0 8.7-104.8 131.2 11.5 7.5 33.5 3 18 A G S S+ 0 0 42 121,-0.5 -1,-0.2 -2,-0.5 2,-0.1 0.668 102.9 114.1 81.2 15.6 9.4 4.5 34.6 4 19 A G - 0 0 34 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.091 58.9-113.1-102.6-155.9 7.2 4.6 31.5 5 20 A Y E -B 137 0B 89 132,-2.7 132,-3.1 -3,-0.1 2,-0.4 -0.933 34.2 -84.2-142.4 160.1 6.7 2.2 28.5 6 21 A T E -B 136 0B 73 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.549 37.1-150.5 -67.3 119.6 7.3 2.1 24.8 7 22 A a - 0 0 17 128,-2.2 -1,-0.2 -2,-0.4 129,-0.1 0.885 35.3-114.6 -57.7 -42.1 4.3 3.9 23.2 8 23 A G > - 0 0 27 127,-0.5 3,-1.9 -3,-0.0 4,-0.3 0.056 49.8 -54.4 101.3 138.2 4.2 1.9 20.0 9 24 A A T 3 S- 0 0 53 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.170 118.3 -12.9 -55.4 125.2 5.0 3.5 16.6 10 25 A N T 3 S+ 0 0 29 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.656 90.6 127.6 61.5 20.7 2.7 6.6 15.9 11 26 A T S < S+ 0 0 83 -3,-1.9 -2,-0.1 1,-0.3 -1,-0.1 0.537 77.7 47.1 -81.1 -8.8 0.3 5.8 18.7 12 27 A V S > S+ 0 0 5 -4,-0.3 3,-2.4 87,-0.1 -1,-0.3 -0.659 75.3 171.8-124.4 70.1 0.8 9.4 19.9 13 28 A P T 3 S+ 0 0 34 0, 0.0 88,-1.6 0, 0.0 38,-0.3 0.582 71.5 58.9 -69.8 -7.2 0.4 11.0 16.4 14 29 A Y T 3 S+ 0 0 22 86,-0.2 15,-2.1 88,-0.1 2,-0.4 0.514 81.0 106.4 -94.1 -9.8 0.4 14.6 17.8 15 30 A Q E < -I 28 0C 4 -3,-2.4 36,-0.4 13,-0.2 37,-0.4 -0.566 51.0-174.0 -71.2 122.9 3.8 14.1 19.4 16 31 A V E -I 27 0C 1 11,-2.5 11,-1.2 -2,-0.4 2,-0.5 -0.859 19.2-138.0-112.9 160.6 6.5 16.0 17.5 17 32 A S E -IJ 26 49C 1 32,-2.3 32,-2.8 -2,-0.3 2,-0.5 -0.969 14.5-142.3-110.6 128.0 10.3 16.1 17.9 18 33 A L E -IJ 25 48C 0 7,-3.1 6,-2.4 -2,-0.5 7,-0.9 -0.825 24.5-165.3 -89.3 128.2 12.1 19.4 17.6 19 34 A N E +IJ 23 47C 19 28,-2.9 28,-2.5 -2,-0.5 4,-0.2 -0.956 32.3 166.8-125.9 128.5 15.4 19.0 15.8 20 37 A S S S- 0 0 26 2,-2.3 3,-0.1 -2,-0.4 26,-0.1 -0.288 97.6 -47.1-125.1 46.2 18.4 21.2 15.5 21 38 A G S S+ 0 0 69 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.214 140.4 27.5 102.8 -6.6 20.8 18.6 14.1 22 39 A Y S S- 0 0 132 -4,-0.0 -2,-2.3 0, 0.0 2,-0.2 -0.924 104.0 -79.3-173.6 153.0 19.5 16.2 16.9 23 40 A H E +I 19 0C 36 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.518 52.6 158.1 -62.0 133.2 16.4 15.9 18.9 24 41 A F E + 0 0 29 -6,-2.4 2,-0.3 1,-0.5 151,-0.2 0.580 58.0 5.5-131.7 -19.4 16.3 18.5 21.7 25 42 A b E -I 18 0C 8 -7,-0.9 -7,-3.1 151,-0.1 -1,-0.5 -0.980 63.6-121.6-157.1 160.2 12.7 19.0 22.8 26 43 A G E +I 17 0C 1 151,-2.8 12,-0.4 -2,-0.3 2,-0.3 -0.405 27.8 177.1 -94.2 178.2 9.2 17.7 22.2 27 44 A G E -I 16 0C 0 -11,-1.2 -11,-2.5 -2,-0.1 2,-0.4 -0.954 23.6-116.4-166.5 179.4 6.1 19.5 21.0 28 45 A S E -IK 15 36C 0 8,-2.3 8,-2.8 -2,-0.3 2,-0.4 -0.995 21.2-125.1-134.9 131.1 2.5 19.0 20.1 29 46 A L E + K 0 35C 0 -15,-2.1 74,-2.5 -2,-0.4 6,-0.2 -0.599 27.7 174.5 -76.4 126.1 0.7 19.5 16.7 30 47 A I E - 0 0 19 4,-2.9 2,-0.3 1,-0.4 5,-0.2 0.699 67.9 -18.3-104.5 -35.5 -2.2 21.9 17.1 31 48 A N E > S- K 0 34C 46 3,-1.4 3,-0.8 70,-0.1 -1,-0.4 -0.912 86.2 -76.5-154.5-175.1 -3.2 22.2 13.5 32 49 A S T 3 S+ 0 0 31 -2,-0.3 62,-3.1 1,-0.2 60,-0.1 0.735 130.6 34.2 -59.6 -19.6 -1.6 21.5 10.1 33 50 A Q T 3 S+ 0 0 84 60,-0.2 57,-2.7 1,-0.1 2,-0.4 0.525 111.0 62.8-112.5 -9.6 0.5 24.7 10.4 34 51 A W E < -KL 31 89C 0 -3,-0.8 -4,-2.9 55,-0.2 -3,-1.4 -0.966 46.7-172.7-136.4 138.0 1.2 25.1 14.2 35 52 A V E -KL 29 88C 0 53,-2.6 53,-2.7 -2,-0.4 2,-0.4 -0.945 14.8-148.2-120.2 142.5 3.1 23.3 17.0 36 53 A V E +KL 28 87C 0 -8,-2.8 -8,-2.3 -2,-0.4 2,-0.2 -0.914 31.3 146.5-110.9 139.3 3.0 24.2 20.7 37 54 A S E - L 0 86C 0 49,-2.8 49,-2.3 -2,-0.4 2,-0.4 -0.735 50.1 -61.1-147.0-165.6 6.0 23.6 22.9 38 55 A A > - 0 0 0 -12,-0.4 3,-1.5 47,-0.3 47,-0.3 -0.745 33.0-134.7 -93.7 140.4 7.9 25.1 25.8 39 56 A A G > S+ 0 0 3 -2,-0.4 3,-2.2 1,-0.3 -1,-0.1 0.840 106.6 63.4 -54.9 -35.2 9.4 28.6 25.7 40 57 A H G 3 S+ 0 0 49 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.689 94.4 62.8 -71.0 -11.7 12.6 27.2 27.3 41 58 A b G < S+ 0 0 3 -3,-1.5 -1,-0.3 -15,-0.1 -2,-0.2 0.410 78.1 129.7 -84.4 -0.5 12.9 25.1 24.2 42 59 A Y < + 0 0 126 -3,-2.2 2,-0.3 -4,-0.1 -3,-0.0 -0.288 22.9 136.0 -57.7 135.0 13.3 28.2 22.0 43 60 A K - 0 0 62 3,-0.0 3,-0.3 0, 0.0 2,-0.1 -0.923 51.5 -98.6-163.4 166.3 16.2 28.4 19.6 44 61 A S S S+ 0 0 94 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.468 96.3 36.6 -82.6 158.7 16.8 29.4 16.0 45 62 A G S S+ 0 0 69 1,-0.2 2,-0.4 -2,-0.1 -1,-0.2 0.881 74.9 171.9 70.0 41.0 17.0 26.9 13.2 46 63 A I - 0 0 6 -3,-0.3 21,-2.7 -26,-0.1 2,-0.5 -0.679 19.4-164.4 -85.7 132.0 14.3 24.5 14.4 47 64 A Q E -JM 19 66C 52 -28,-2.5 -28,-2.9 -2,-0.4 2,-0.4 -0.983 16.3-141.1-109.1 125.9 13.1 21.6 12.1 48 65 A V E -JM 18 65C 0 17,-2.8 17,-2.5 -2,-0.5 2,-0.6 -0.745 11.8-156.5 -86.8 128.8 9.9 20.1 13.3 49 66 A R E -JM 17 64C 50 -32,-2.8 -32,-2.3 -2,-0.4 3,-0.3 -0.943 14.2-176.2-111.9 112.9 9.8 16.3 12.9 50 67 A L E + M 0 63C 2 13,-3.0 13,-2.1 -2,-0.6 -34,-0.1 -0.721 61.2 28.9-105.3 156.8 6.3 14.8 12.6 51 69 A G S S+ 0 0 5 -36,-0.4 10,-0.3 -38,-0.3 2,-0.2 0.730 85.1 156.9 70.1 22.3 5.3 11.1 12.4 52 70 A E + 0 0 9 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.556 21.4 149.7 -83.5 140.7 8.3 10.0 14.3 53 71 A D S S+ 0 0 12 1,-0.4 2,-0.7 4,-0.3 -1,-0.1 0.308 80.1 30.6-119.1 -82.3 8.9 6.8 16.3 54 72 A N S > S- 0 0 27 80,-0.2 3,-1.3 1,-0.2 -1,-0.4 -0.647 73.2-160.5 -73.4 112.3 12.5 5.9 16.2 55 73 A I T 3 S+ 0 0 31 78,-2.3 -1,-0.2 -2,-0.7 79,-0.1 0.570 87.3 52.4 -77.2 -3.5 14.2 9.3 15.9 56 74 A N T 3 S+ 0 0 128 77,-0.1 2,-0.4 1,-0.1 -1,-0.2 0.420 105.1 57.4-108.4 0.2 17.4 7.7 14.6 57 75 A V S < S- 0 0 77 -3,-1.3 2,-0.8 76,-0.1 -4,-0.3 -0.998 77.9-127.6-134.9 130.1 15.9 5.6 11.7 58 76 A V + 0 0 115 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.725 33.2 173.2 -74.8 109.6 13.8 6.8 8.7 59 77 A E - 0 0 99 -2,-0.8 -1,-0.2 -5,-0.2 -7,-0.0 0.555 50.6-101.2-101.6 -14.4 10.8 4.4 9.0 60 78 A G S S+ 0 0 58 -9,-0.0 -2,-0.1 0, 0.0 -9,-0.0 0.346 103.3 76.9 117.9 -4.8 8.6 5.9 6.3 61 79 A N + 0 0 55 -10,-0.3 2,-0.1 38,-0.0 38,-0.1 0.284 66.3 122.1-116.2 12.3 6.0 8.0 8.0 62 80 A E - 0 0 33 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.361 39.8-167.3 -75.3 149.6 8.1 11.1 8.8 63 81 A Q E -M 50 0C 39 -13,-2.1 -13,-3.0 -2,-0.1 2,-0.6 -0.970 5.8-164.5-130.6 122.6 7.5 14.7 7.8 64 82 A F E +M 49 0C 78 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.933 16.6 168.7-106.0 123.0 10.4 17.1 8.3 65 83 A I E -M 48 0C 14 -17,-2.5 -17,-2.8 -2,-0.6 -2,-0.1 -0.990 29.7-125.3-139.2 128.0 9.3 20.8 8.0 66 84 A S E -M 47 0C 50 -2,-0.4 25,-2.8 -19,-0.2 26,-0.3 -0.348 29.0-110.4 -70.0 148.5 11.3 23.8 9.0 67 85 A A E -N 90 0C 21 -21,-2.7 23,-0.3 23,-0.2 3,-0.1 -0.594 26.5-172.6 -73.2 137.0 9.9 26.4 11.4 68 86 A S E S+ 0 0 62 21,-3.2 2,-0.3 1,-0.4 22,-0.2 0.727 71.4 8.3 -98.5 -31.5 9.1 29.7 9.8 69 87 A K E -N 89 0C 90 20,-1.3 20,-2.8 2,-0.0 2,-0.4 -0.990 59.5-160.1-149.3 141.3 8.3 31.7 12.9 70 88 A S E -N 88 0C 43 -2,-0.3 2,-0.5 18,-0.2 18,-0.2 -0.975 6.0-165.8-118.3 140.3 8.6 31.0 16.6 71 89 A I E -N 87 0C 37 16,-3.1 16,-2.6 -2,-0.4 2,-0.2 -0.902 4.9-159.6-129.7 104.5 6.6 33.0 19.2 72 90 A V E -N 86 0C 49 -2,-0.5 14,-0.2 14,-0.2 12,-0.1 -0.540 43.9 -86.4 -73.8 140.9 7.7 32.8 22.9 73 91 A H > - 0 0 22 12,-2.3 3,-1.8 10,-0.3 -1,-0.1 -0.228 36.0-121.8 -49.1 136.9 4.9 33.7 25.3 74 92 A P T 3 S+ 0 0 98 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.818 111.1 38.3 -48.5 -35.6 4.8 37.5 25.9 75 93 A S T 3 S+ 0 0 74 8,-0.1 -2,-0.1 2,-0.1 9,-0.1 0.193 80.0 146.1-108.9 14.1 5.3 37.0 29.6 76 94 A Y < - 0 0 51 -3,-1.8 2,-0.6 9,-0.1 7,-0.2 -0.302 31.4-161.2 -55.7 129.5 7.8 34.1 29.6 77 95 A N > - 0 0 68 5,-2.3 4,-2.2 1,-0.1 5,-0.4 -0.951 7.3-163.2-116.8 112.9 10.2 34.3 32.5 78 96 A S T 4 S+ 0 0 85 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.650 86.4 56.1 -74.5 -16.7 13.3 32.2 32.0 79 97 A E T 4 S+ 0 0 174 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.891 125.1 18.5 -77.9 -42.2 14.3 32.2 35.7 80 98 A T T 4 S- 0 0 64 -3,-0.2 -2,-0.2 2,-0.1 77,-0.1 0.522 96.4-127.7-104.9 -11.7 11.1 30.8 37.1 81 99 A Y >< + 0 0 63 -4,-2.2 3,-1.0 1,-0.3 2,-0.2 0.605 48.8 163.0 62.6 18.1 9.6 29.3 33.9 82 100 A N T 3 + 0 0 38 -5,-0.4 -5,-2.3 1,-0.3 -1,-0.3 -0.480 69.8 14.2 -61.1 133.6 6.4 31.1 34.5 83 101 A N T 3 S+ 0 0 15 -7,-0.2 2,-2.0 1,-0.2 -10,-0.3 0.903 80.9 178.8 64.4 44.5 4.5 31.1 31.2 84 102 A D < + 0 0 0 -3,-1.0 2,-0.3 75,-0.2 -1,-0.2 -0.523 35.3 114.6 -80.6 77.4 6.7 28.4 29.7 85 103 A I + 0 0 0 -2,-2.0 -12,-2.3 -47,-0.3 2,-0.3 -0.997 37.1 179.3-149.6 142.6 4.9 28.1 26.4 86 104 A M E -LN 37 72C 0 -49,-2.3 -49,-2.8 -2,-0.3 2,-0.4 -0.995 17.5-141.7-145.5 143.3 5.9 28.8 22.8 87 105 A L E -LN 36 71C 0 -16,-2.6 -16,-3.1 -2,-0.3 2,-0.4 -0.890 12.9-163.8-105.4 144.7 4.2 28.6 19.4 88 106 A I E -LN 35 70C 0 -53,-2.7 -53,-2.6 -2,-0.4 2,-0.4 -0.989 5.8-153.7-130.0 122.4 6.0 27.4 16.2 89 107 A K E -LN 34 69C 54 -20,-2.8 -21,-3.2 -2,-0.4 -20,-1.3 -0.825 19.8-128.2 -94.9 136.3 4.6 28.0 12.7 90 108 A L E - 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