==== 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 04-FEB-08 2ZHD . 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) . 9256.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 140 62.8 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 . 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 . 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 . 19 8.5 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 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 . 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 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 4 0, 0.0 2,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 120.4 18.7 5.1 7.3 2 17 A V B +A 171 0A 10 169,-3.1 169,-2.3 1,-0.2 123,-0.1 -0.905 360.0 4.7-104.4 127.6 22.3 4.9 6.0 3 18 A G S S+ 0 0 45 121,-0.4 -1,-0.2 -2,-0.4 169,-0.1 0.695 104.5 115.1 74.6 21.9 23.5 7.0 2.9 4 19 A G - 0 0 34 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 0.093 57.9-113.9-101.6-144.8 20.1 8.7 2.7 5 20 A Y E -B 137 0B 108 132,-2.3 132,-2.7 -3,-0.1 2,-0.5 -0.995 32.9 -83.1-153.9 155.6 19.0 12.3 3.1 6 21 A T E -B 136 0B 78 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.472 39.4-153.6 -60.0 115.0 17.0 14.7 5.3 7 22 A a - 0 0 18 128,-1.9 -1,-0.2 -2,-0.5 129,-0.1 0.893 35.4-110.9 -58.8 -42.4 13.4 14.2 3.9 8 23 A G > - 0 0 25 127,-0.5 3,-2.2 -3,-0.1 4,-0.3 -0.000 48.7 -56.9 106.9 135.4 12.0 17.6 4.9 9 24 A A T 3 S- 0 0 56 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.247 118.5 -11.6 -54.7 125.1 9.5 18.1 7.6 10 25 A N T 3 S+ 0 0 34 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.633 90.9 128.0 60.2 21.2 6.2 16.2 7.0 11 26 A T S < S+ 0 0 82 -3,-2.2 -2,-0.1 1,-0.3 -1,-0.1 0.638 77.4 46.8 -75.5 -13.9 7.2 15.3 3.5 12 27 A V S > S+ 0 0 7 -4,-0.3 3,-2.3 1,-0.1 -1,-0.3 -0.668 74.7 172.5-123.1 73.1 6.4 11.7 4.4 13 28 A P T 3 S+ 0 0 34 0, 0.0 88,-1.8 0, 0.0 38,-0.3 0.559 72.0 56.7 -74.0 -7.9 3.1 12.3 6.1 14 29 A Y T 3 S+ 0 0 21 86,-0.2 15,-2.3 88,-0.1 2,-0.4 0.428 82.8 108.6 -90.3 -7.4 2.2 8.6 6.6 15 30 A Q E < -J 28 0C 3 -3,-2.3 36,-0.4 13,-0.2 37,-0.4 -0.614 48.8-176.4 -77.4 125.6 5.5 7.9 8.5 16 31 A V E -J 27 0C 2 11,-2.5 11,-1.2 -2,-0.4 2,-0.4 -0.859 20.5-136.9-118.6 161.4 5.0 7.3 12.2 17 32 A S E -JK 26 49C 0 32,-2.3 32,-3.2 -2,-0.3 2,-0.5 -0.943 13.4-142.1-109.1 132.2 7.3 6.7 15.1 18 33 A L E -JK 25 48C 0 7,-2.8 6,-2.3 -2,-0.4 7,-0.9 -0.876 27.4-166.1 -95.5 127.8 6.5 4.1 17.7 19 34 A N E +JK 23 47C 16 28,-3.4 28,-2.9 -2,-0.5 4,-0.2 -0.931 34.5 164.5-125.8 136.6 7.4 5.3 21.1 20 37 A S S S- 0 0 36 2,-2.0 3,-0.1 -2,-0.4 26,-0.1 -0.331 96.0 -51.6-137.6 49.2 7.9 3.7 24.5 21 38 A G S S+ 0 0 74 1,-0.1 2,-0.3 26,-0.1 -2,-0.1 0.465 138.2 36.1 84.2 8.8 9.8 6.6 26.2 22 39 A Y S S- 0 0 131 -4,-0.0 -2,-2.0 0, 0.0 2,-0.4 -0.886 101.7 -86.2-172.9 157.1 12.1 6.6 23.2 23 40 A H E +J 19 0C 32 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.623 51.3 157.5 -70.3 129.9 11.9 5.9 19.4 24 41 A F E - 0 0 30 -6,-2.3 151,-0.3 1,-0.4 2,-0.3 0.569 57.5 -0.9-130.8 -12.1 12.1 2.2 18.8 25 42 A b E -J 18 0C 7 -7,-0.9 -7,-2.8 151,-0.1 -1,-0.4 -0.963 60.2-121.6-166.0 166.0 10.5 1.5 15.4 26 43 A G E +J 17 0C 0 151,-3.5 12,-0.4 -2,-0.3 2,-0.3 -0.497 24.7 178.4-106.2-178.0 8.6 3.0 12.4 27 44 A G E -J 16 0C 0 -11,-1.2 -11,-2.5 -2,-0.2 2,-0.4 -0.933 23.9-116.6-170.8 176.0 5.2 2.4 10.9 28 45 A S E -JL 15 36C 0 8,-2.3 8,-3.6 -2,-0.3 2,-0.5 -0.998 20.0-130.4-133.5 125.2 2.9 3.6 8.2 29 46 A L E + L 0 35C 0 -15,-2.3 74,-2.9 -2,-0.4 6,-0.2 -0.633 28.2 170.7 -75.4 120.2 -0.6 5.1 8.6 30 47 A I E - 0 0 20 4,-2.4 2,-0.3 -2,-0.5 5,-0.2 0.574 69.4 -5.3-110.8 -9.9 -3.1 3.4 6.4 31 48 A N E > S- L 0 34C 52 3,-1.2 3,-0.9 70,-0.1 -1,-0.4 -0.944 87.8 -83.7-163.5 177.1 -6.2 5.0 7.7 32 49 A S T 3 S+ 0 0 35 -2,-0.3 62,-3.8 1,-0.2 60,-0.1 0.596 127.3 30.7 -66.0 -9.6 -7.1 7.4 10.5 33 50 A Q T 3 S+ 0 0 76 60,-0.2 57,-2.4 1,-0.1 2,-0.4 0.431 111.2 65.6-126.1 -2.5 -7.3 4.5 13.0 34 51 A W E < -LM 31 89C 7 -3,-0.9 -4,-2.4 55,-0.2 -3,-1.2 -0.971 50.4-168.5-136.2 140.3 -4.7 1.9 11.8 35 52 A V E -LM 29 88C 0 53,-2.9 53,-2.5 -2,-0.4 2,-0.5 -0.939 15.6-141.5-122.6 140.7 -1.0 1.7 11.4 36 53 A V E +LM 28 87C 0 -8,-3.6 -8,-2.3 -2,-0.4 2,-0.2 -0.909 37.6 145.1-104.3 132.6 1.1 -1.0 9.6 37 54 A S E - M 0 86C 0 49,-2.8 49,-2.2 -2,-0.5 2,-0.4 -0.663 47.9 -71.7-140.8-166.2 4.4 -2.0 11.2 38 55 A A > - 0 0 0 -12,-0.4 3,-1.9 47,-0.3 47,-0.2 -0.820 27.5-132.4-103.1 142.0 6.6 -5.0 11.7 39 56 A A G > S+ 0 0 2 -2,-0.4 3,-2.4 1,-0.3 -1,-0.1 0.864 107.5 61.4 -56.6 -40.0 5.8 -8.0 14.0 40 57 A H G 3 S+ 0 0 66 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.581 95.3 65.1 -69.8 -3.1 9.3 -7.9 15.5 41 58 A b G < S+ 0 0 3 -3,-1.9 -1,-0.3 -15,-0.0 -2,-0.2 0.404 76.4 128.6 -89.7 -2.2 8.4 -4.3 16.7 42 59 A Y < + 0 0 127 -3,-2.4 2,-0.3 -4,-0.1 -3,-0.0 -0.222 22.1 132.3 -56.2 139.8 5.7 -5.8 19.0 43 60 A K - 0 0 55 3,-0.0 3,-0.4 0, 0.0 2,-0.1 -0.933 53.1 -98.4-167.6 167.8 5.8 -4.7 22.6 44 61 A S S S+ 0 0 99 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.441 97.3 39.5 -86.0 170.7 3.2 -3.4 25.1 45 62 A G S S+ 0 0 71 1,-0.2 2,-0.5 22,-0.1 -1,-0.2 0.832 75.3 173.6 65.9 36.8 2.7 0.3 26.0 46 63 A I - 0 0 6 -3,-0.4 21,-2.8 21,-0.1 2,-0.5 -0.600 16.9-164.0 -79.3 126.0 3.2 1.5 22.4 47 64 A Q E -KN 19 66C 49 -28,-2.9 -28,-3.4 -2,-0.5 2,-0.5 -0.954 12.4-143.8-105.0 130.2 2.6 5.2 21.8 48 65 A V E -KN 18 65C 0 17,-3.3 17,-2.9 -2,-0.5 2,-0.6 -0.800 10.6-160.6 -91.9 125.0 2.1 6.1 18.1 49 66 A R E -KN 17 64C 48 -32,-3.2 -32,-2.3 -2,-0.5 3,-0.3 -0.926 12.4-177.4-114.0 112.7 3.6 9.5 17.2 50 67 A L E + N 0 63C 2 13,-2.5 13,-2.2 -2,-0.6 -34,-0.1 -0.654 61.4 30.7 -99.2 155.6 2.2 11.0 13.9 51 69 A G S S+ 0 0 3 -36,-0.4 2,-0.2 -38,-0.3 -1,-0.2 0.678 84.6 157.0 70.6 18.6 3.1 14.2 12.2 52 70 A E + 0 0 8 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.539 22.2 148.4 -80.5 140.7 6.8 14.0 13.4 53 71 A D S S+ 0 0 15 1,-0.3 2,-0.8 -2,-0.2 -1,-0.2 0.374 80.5 33.4-117.9 -81.3 9.9 15.5 12.0 54 72 A N S > S- 0 0 26 80,-0.2 3,-1.2 1,-0.2 -1,-0.3 -0.685 71.8-164.5 -76.6 108.2 12.3 16.2 14.9 55 73 A I T 3 S+ 0 0 24 78,-3.1 -1,-0.2 -2,-0.8 79,-0.1 0.591 84.9 52.1 -73.3 -5.1 11.5 13.3 17.3 56 74 A N T 3 S+ 0 0 112 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.433 106.0 56.8-110.1 0.3 13.2 15.1 20.2 57 75 A V S < S- 0 0 73 -3,-1.2 2,-0.9 76,-0.2 -4,-0.2 -0.993 76.4-129.7-130.9 136.7 11.4 18.4 20.0 58 76 A V + 0 0 117 -2,-0.4 3,-0.1 1,-0.2 -3,-0.1 -0.760 41.7 159.9 -76.5 112.2 7.8 19.3 20.1 59 77 A E - 0 0 102 -2,-0.9 -1,-0.2 1,-0.3 2,-0.1 0.493 53.4 -89.5-108.0 -10.0 7.6 21.5 17.0 60 78 A G S S+ 0 0 31 -3,-0.1 -1,-0.3 -9,-0.0 3,-0.1 -0.184 101.1 64.0 107.7 148.7 3.9 21.4 16.2 61 79 A N S S+ 0 0 68 1,-0.3 2,-0.2 -2,-0.1 -9,-0.0 0.310 70.8 133.6 80.2 -3.1 1.8 19.1 14.1 62 80 A E - 0 0 32 -13,-0.0 2,-0.4 2,-0.0 -1,-0.3 -0.457 36.2-168.8 -70.6 145.6 2.5 16.1 16.3 63 81 A Q E -N 50 0C 38 -13,-2.2 -13,-2.5 -2,-0.2 2,-0.6 -0.955 5.9-160.4-129.5 120.4 -0.3 13.9 17.4 64 82 A F E +N 49 0C 83 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.897 17.9 171.3 -96.0 120.0 0.5 11.4 20.2 65 83 A I E -N 48 0C 17 -17,-2.9 -17,-3.3 -2,-0.6 2,-0.1 -0.984 28.3-129.5-134.1 127.3 -1.9 8.5 20.3 66 84 A S E -N 47 0C 61 -2,-0.4 25,-2.6 -19,-0.3 26,-0.3 -0.413 29.7-111.9 -68.6 145.6 -1.6 5.3 22.4 67 85 A A E -O 90 0C 24 -21,-2.8 23,-0.3 23,-0.2 3,-0.1 -0.610 25.7-171.7 -74.5 139.0 -2.1 2.0 20.7 68 86 A S E S+ 0 0 61 21,-3.4 2,-0.3 1,-0.4 22,-0.2 0.606 75.3 19.7-103.9 -15.5 -5.3 0.2 21.8 69 87 A K E -O 89 0C 79 20,-1.3 20,-2.2 2,-0.0 2,-0.4 -0.970 57.5-167.5-150.0 137.0 -4.5 -3.0 19.9 70 88 A S E -O 88 0C 36 -2,-0.3 2,-0.8 18,-0.2 18,-0.2 -0.964 14.8-168.3-127.2 111.8 -1.3 -4.5 18.5 71 89 A I E -O 87 0C 37 16,-4.1 16,-2.9 -2,-0.4 2,-0.3 -0.866 2.3-164.0-113.5 104.4 -2.0 -7.4 16.2 72 90 A V E -O 86 0C 44 -2,-0.8 14,-0.2 14,-0.3 12,-0.1 -0.641 40.0 -93.1 -79.5 138.7 1.0 -9.5 15.2 73 91 A H > - 0 0 24 12,-2.3 3,-2.3 10,-0.3 -1,-0.1 -0.315 33.2-133.5 -49.9 125.9 0.5 -11.8 12.2 74 92 A P T 3 S+ 0 0 110 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 0.740 106.5 48.8 -57.1 -24.7 -0.6 -15.2 13.8 75 93 A S T 3 S+ 0 0 79 8,-0.1 2,-0.1 2,-0.1 -2,-0.1 0.200 80.1 135.5-100.2 13.6 2.0 -17.0 11.6 76 94 A Y < - 0 0 56 -3,-2.3 2,-0.5 9,-0.1 7,-0.2 -0.459 39.3-159.3 -60.3 135.3 4.9 -14.6 12.4 77 95 A N > - 0 0 65 5,-1.8 4,-2.4 -2,-0.1 5,-0.4 -0.984 8.2-157.3-121.0 117.4 8.1 -16.6 13.1 78 96 A S T 4 S+ 0 0 80 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.551 90.0 51.7 -76.5 -9.7 10.7 -14.7 15.1 79 97 A N T 4 S+ 0 0 146 3,-0.1 -1,-0.2 1,-0.1 -2,-0.0 0.842 124.4 23.6 -92.1 -37.7 13.6 -16.8 13.9 80 98 A T T 4 S- 0 0 72 -3,-0.1 -2,-0.2 2,-0.1 77,-0.1 0.621 93.6-134.9 -98.3 -18.4 13.0 -16.5 10.1 81 99 A L >< + 0 0 26 -4,-2.4 3,-1.0 1,-0.3 2,-0.2 0.641 45.9 160.6 66.2 19.6 11.0 -13.2 10.3 82 100 A N T 3 + 0 0 39 -5,-0.4 -5,-1.8 1,-0.3 -1,-0.3 -0.555 68.5 18.2 -64.8 133.4 8.5 -14.8 7.8 83 101 A N T 3 S+ 0 0 17 -7,-0.2 2,-2.1 -2,-0.2 -10,-0.3 0.839 79.6 177.3 65.0 40.8 5.2 -12.7 8.1 84 102 A D < + 0 0 0 -3,-1.0 2,-0.3 75,-0.2 123,-0.2 -0.524 35.5 114.9 -77.2 80.1 7.0 -9.8 9.8 85 103 A I - 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