==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 15-APR-03 1P2I . COMPND 2 MOLECULE: TRYPSINOGEN, CATIONIC; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR R.HELLAND,H.CZAPINSKA,I.LEIROS,M.OLUFSEN,J.OTLEWSKI, . 281 2 9 9 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12058.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 171 60.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 81 28.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 1.1 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 1.4 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 . 24 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 21 7.5 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 0 0 1 1 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 . 5 2 2 5 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 1 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 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,-0.4 0.000 360.0 360.0 360.0 119.7 19.7 102.5 13.8 2 17 A V B +A 171 0A 9 169,-3.1 169,-1.9 1,-0.2 123,-0.1 -0.857 360.0 8.5-103.4 134.5 23.4 103.0 13.5 3 18 A G S S+ 0 0 40 121,-0.6 -1,-0.2 -2,-0.4 122,-0.1 0.716 103.2 117.5 73.3 22.2 25.8 100.1 13.8 4 19 A G - 0 0 35 -3,-0.4 2,-0.3 167,-0.1 134,-0.2 -0.012 56.3-117.0-101.2-153.5 23.1 97.5 13.6 5 20 A Y E -B 137 0B 104 132,-2.5 132,-3.6 -3,-0.1 2,-0.5 -0.961 35.9 -81.9-147.5 161.3 22.0 94.7 11.3 6 21 A T E -B 136 0B 76 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.543 35.8-153.9 -68.9 116.9 19.1 93.7 9.1 7 22 A a - 0 0 17 128,-1.7 -1,-0.2 -2,-0.5 129,-0.1 0.933 37.2-116.8 -56.1 -51.1 16.5 92.2 11.4 8 23 A G > - 0 0 23 127,-0.5 3,-2.1 -3,-0.1 4,-0.3 -0.045 48.2 -46.4 115.7 139.7 15.0 90.0 8.7 9 24 A A T 3 S- 0 0 61 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.056 120.5 -19.1 -41.5 118.7 11.4 90.2 7.3 10 25 A N T 3 S+ 0 0 26 42,-0.3 -1,-0.3 2,-0.1 43,-0.1 0.729 89.4 133.2 51.9 32.2 8.9 90.4 10.2 11 26 A T S < S+ 0 0 85 -3,-2.1 -1,-0.1 1,-0.3 -2,-0.1 0.561 75.4 49.4 -84.1 -8.8 11.3 89.1 12.8 12 27 A V S > S+ 0 0 6 -4,-0.3 3,-2.0 87,-0.1 -1,-0.3 -0.659 73.3 174.5-128.4 71.1 10.1 92.0 15.1 13 28 A P T 3 S+ 0 0 31 0, 0.0 88,-1.3 0, 0.0 38,-0.3 0.580 73.6 57.1 -54.9 -18.8 6.3 91.5 14.7 14 29 A Y T 3 S+ 0 0 21 86,-0.2 15,-2.7 88,-0.1 2,-0.4 0.523 82.1 104.5 -93.8 -7.2 5.5 94.2 17.3 15 30 A Q E < +K 28 0C 5 -3,-2.0 36,-0.4 13,-0.2 37,-0.4 -0.616 49.6 179.8 -78.0 127.2 7.4 97.0 15.4 16 31 A V E -K 27 0C 0 11,-2.3 11,-1.3 -2,-0.4 2,-0.4 -0.835 22.8-132.0-124.0 163.5 5.2 99.4 13.6 17 32 A S E -KL 26 49C 2 32,-2.1 32,-3.0 -2,-0.3 2,-0.6 -0.945 13.8-140.8-115.3 135.4 5.8 102.4 11.4 18 33 A L E -KL 25 48C 0 7,-3.2 6,-2.3 -2,-0.4 7,-1.0 -0.880 25.3-165.8 -97.0 125.2 4.0 105.7 12.0 19 34 A N E +KL 23 47C 16 28,-3.0 28,-2.3 -2,-0.6 4,-0.2 -0.942 30.0 166.8-120.9 132.6 3.2 107.2 8.6 20 37 A S S S- 0 0 41 2,-2.4 3,-0.1 -2,-0.4 26,-0.1 -0.316 96.4 -46.1-131.7 45.9 2.0 110.8 7.8 21 38 A G S S+ 0 0 70 26,-0.1 2,-0.3 1,-0.1 -2,-0.1 0.277 140.1 21.1 104.1 -7.1 2.6 110.6 4.0 22 39 A Y S S- 0 0 51 -4,-0.0 -2,-2.4 0, 0.0 2,-0.4 -0.920 104.7 -73.3-175.6 164.0 6.0 109.1 4.8 23 40 A H E +K 19 0C 8 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.590 53.8 154.5 -73.6 126.8 7.7 107.2 7.7 24 41 A F E + 0 0 0 -6,-2.3 217,-2.5 1,-0.4 2,-0.3 0.542 60.9 5.7-128.7 -13.8 8.4 109.6 10.6 25 42 A b E -K 18 0C 0 -7,-1.0 -7,-3.2 215,-0.2 -1,-0.4 -0.976 62.2-125.3-162.1 165.0 8.5 107.5 13.8 26 43 A G E -K 17 0C 0 151,-3.7 12,-0.4 -2,-0.3 2,-0.3 -0.482 24.0-173.9-107.6-178.2 8.3 103.9 15.0 27 44 A G E -K 16 0C 0 -11,-1.3 -11,-2.3 -2,-0.2 2,-0.4 -0.972 21.4-118.9-167.3 168.4 5.9 102.4 17.6 28 45 A S E -KM 15 36C 2 8,-2.6 8,-3.0 -2,-0.3 2,-0.5 -0.982 19.5-135.7-125.9 125.2 5.2 99.2 19.5 29 46 A L E + M 0 35C 0 -15,-2.7 74,-2.3 -2,-0.4 6,-0.2 -0.649 31.5 163.4 -77.8 121.8 2.0 97.1 19.2 30 47 A I E + 0 0 23 4,-2.2 2,-0.3 -2,-0.5 5,-0.2 0.450 68.4 13.2-116.6 -5.4 0.9 96.1 22.7 31 48 A N E > S- M 0 34C 60 3,-1.4 3,-0.8 70,-0.1 -1,-0.3 -0.958 86.1 -98.7-161.9 159.3 -2.6 95.2 21.9 32 49 A S T 3 S+ 0 0 35 -2,-0.3 62,-3.4 1,-0.2 60,-0.1 0.690 126.6 30.0 -61.7 -15.2 -4.7 94.5 18.8 33 50 A Q T 3 S+ 0 0 77 60,-0.2 57,-2.9 1,-0.1 2,-0.4 0.372 113.4 70.0-122.8 1.3 -6.0 98.1 19.1 34 51 A W E < -MN 31 89C 7 -3,-0.8 -4,-2.2 55,-0.2 -3,-1.4 -0.974 47.9-173.8-134.4 141.8 -3.1 99.9 20.8 35 52 A V E -MN 29 88C 0 53,-2.6 53,-3.1 -2,-0.4 2,-0.5 -0.954 16.8-142.7-125.9 142.0 0.4 101.1 20.0 36 53 A V E +MN 28 87C 0 -8,-3.0 -8,-2.6 -2,-0.4 2,-0.2 -0.897 35.3 147.1-104.9 133.6 2.9 102.7 22.3 37 54 A S E - N 0 86C 0 49,-2.9 49,-2.5 -2,-0.5 2,-0.3 -0.761 48.4 -69.5-145.9-168.8 5.1 105.5 20.9 38 55 A A > - 0 0 0 -12,-0.4 3,-1.4 47,-0.3 47,-0.3 -0.669 32.5-128.5 -93.8 150.2 6.8 108.7 22.0 39 56 A A G > S+ 0 0 3 -2,-0.3 3,-1.8 1,-0.3 -1,-0.1 0.850 109.3 60.4 -63.9 -34.6 5.0 111.9 22.8 40 57 A H G 3 S+ 0 0 11 1,-0.3 -1,-0.3 41,-0.1 200,-0.1 0.557 93.2 68.2 -73.1 -1.9 7.1 113.9 20.5 41 58 A b G < S+ 0 0 0 -3,-1.4 -1,-0.3 2,-0.0 -2,-0.2 0.330 71.5 132.5 -93.5 5.7 5.8 111.7 17.7 42 59 A Y < + 0 0 122 -3,-1.8 2,-0.3 219,-0.1 -3,-0.0 -0.397 23.5 149.9 -62.2 132.8 2.4 113.2 18.1 43 60 A K > - 0 0 42 -2,-0.1 3,-0.5 0, 0.0 2,-0.2 -0.960 44.1-115.8-157.5 150.7 0.9 114.2 14.7 44 61 A S T 3 S+ 0 0 92 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.605 97.3 32.3 -88.9 156.8 -2.7 114.4 13.4 45 62 A G T 3 S+ 0 0 71 -2,-0.2 -1,-0.2 1,-0.2 2,-0.2 0.812 80.9 173.0 69.1 30.4 -3.6 112.0 10.6 46 63 A I < - 0 0 5 -3,-0.5 21,-2.6 21,-0.1 2,-0.5 -0.507 17.7-161.7 -74.1 138.0 -1.3 109.3 11.7 47 64 A Q E -LO 19 66C 49 -28,-2.3 -28,-3.0 19,-0.2 2,-0.5 -0.988 11.6-142.9-119.3 125.3 -1.5 106.0 9.8 48 65 A V E -LO 18 65C 0 17,-3.1 17,-2.8 -2,-0.5 2,-0.6 -0.768 10.2-157.8 -91.1 129.2 -0.0 102.9 11.6 49 66 A R E -LO 17 64C 49 -32,-3.0 -32,-2.1 -2,-0.5 3,-0.3 -0.924 14.1-178.4-111.8 113.5 1.7 100.5 9.3 50 67 A L E + O 0 63C 1 13,-2.8 13,-2.2 -2,-0.6 -34,-0.1 -0.709 61.1 32.7-106.7 158.9 2.0 96.9 10.7 51 69 A G S S+ 0 0 5 -36,-0.4 10,-0.2 -38,-0.3 2,-0.2 0.725 85.6 152.6 70.4 21.5 3.7 93.9 9.2 52 70 A E + 0 0 10 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.557 20.6 147.9 -88.2 147.9 6.3 96.1 7.5 53 71 A D S S+ 0 0 13 1,-0.3 2,-1.0 4,-0.3 -1,-0.2 0.310 79.6 36.4-133.1 -76.9 9.8 95.2 6.5 54 72 A N S > S- 0 0 30 80,-0.2 3,-1.1 1,-0.2 -1,-0.3 -0.732 72.7-166.1 -82.3 105.4 10.6 97.2 3.3 55 73 A I T 3 S+ 0 0 25 78,-2.6 -1,-0.2 -2,-1.0 79,-0.1 0.596 82.8 54.7 -71.2 -9.0 8.8 100.4 4.1 56 74 A N T 3 S+ 0 0 112 77,-0.3 2,-0.4 1,-0.1 -1,-0.2 0.485 107.0 51.1-101.8 -3.7 9.1 101.6 0.5 57 75 A V S < S- 0 0 81 -3,-1.1 2,-0.6 76,-0.2 -4,-0.3 -0.994 79.5-120.7-137.9 141.0 7.5 98.6 -1.2 58 76 A V + 0 0 116 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.688 33.4 171.6 -78.8 117.2 4.3 96.6 -0.7 59 77 A E - 0 0 100 -2,-0.6 -1,-0.2 -5,-0.2 -7,-0.0 0.528 51.3-103.3-105.9 -8.9 5.3 93.0 0.1 60 78 A G S S+ 0 0 58 -9,-0.0 -2,-0.1 0, 0.0 -9,-0.0 0.431 103.7 79.3 105.2 -2.2 2.0 91.5 1.0 61 79 A N + 0 0 47 -10,-0.2 2,-0.2 38,-0.0 -3,-0.0 0.301 66.7 118.5-118.0 6.9 2.1 91.3 4.8 62 80 A E - 0 0 35 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.444 42.3-166.7 -82.0 148.3 1.2 94.9 5.5 63 81 A Q E -O 50 0C 47 -13,-2.2 -13,-2.8 -2,-0.2 2,-0.7 -0.989 7.0-161.4-131.2 117.1 -1.8 96.2 7.4 64 82 A F E +O 49 0C 85 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.914 18.8 169.1-104.4 114.5 -2.4 100.0 7.1 65 83 A I E -O 48 0C 12 -17,-2.8 -17,-3.1 -2,-0.7 -2,-0.1 -0.989 28.6-128.0-131.1 128.3 -4.7 101.2 9.9 66 84 A S E -O 47 0C 58 -2,-0.4 25,-3.1 -19,-0.3 2,-0.4 -0.329 28.0-109.1 -71.6 152.5 -5.4 104.8 10.8 67 85 A A E -P 90 0C 24 -21,-2.6 23,-0.2 23,-0.2 -22,-0.1 -0.675 27.5-174.4 -80.7 130.5 -5.1 106.1 14.3 68 86 A S E S+ 0 0 56 21,-2.9 2,-0.3 -2,-0.4 22,-0.2 0.640 76.1 17.3 -97.1 -20.6 -8.4 106.8 15.9 69 87 A K E -P 89 0C 81 20,-1.3 20,-2.6 2,-0.0 2,-0.4 -0.982 56.8-169.3-151.9 139.1 -6.9 108.3 19.0 70 88 A S E -P 88 0C 33 -2,-0.3 2,-0.7 18,-0.2 18,-0.2 -0.869 16.2-171.8-132.7 96.0 -3.4 109.7 19.8 71 89 A I E -P 87 0C 40 16,-3.1 16,-2.6 -2,-0.4 2,-0.3 -0.818 6.3-160.0 -98.8 107.9 -3.1 110.3 23.5 72 90 A V E -P 86 0C 43 -2,-0.7 14,-0.2 14,-0.2 12,-0.1 -0.606 40.3 -90.4 -82.2 142.6 0.1 112.1 24.7 73 91 A H > - 0 0 22 12,-2.4 3,-2.1 10,-0.3 -1,-0.1 -0.270 34.7-126.5 -53.4 133.9 0.9 111.6 28.4 74 92 A P T 3 S+ 0 0 104 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.720 108.2 46.1 -56.4 -22.4 -0.8 114.4 30.3 75 93 A S T 3 S+ 0 0 72 8,-0.1 -2,-0.1 2,-0.1 7,-0.1 0.233 77.1 139.2-106.8 13.7 2.5 115.4 31.9 76 94 A Y < - 0 0 51 -3,-2.1 2,-0.6 9,-0.1 7,-0.2 -0.381 39.4-155.2 -60.0 131.8 4.7 115.3 28.8 77 95 A N > - 0 0 62 5,-2.0 4,-2.3 1,-0.1 5,-0.2 -0.949 7.7-159.7-113.7 111.3 7.0 118.3 28.9 78 96 A S T 4 S+ 0 0 70 -2,-0.6 185,-0.6 1,-0.2 -1,-0.1 0.491 91.0 46.6 -69.6 -2.5 8.2 119.3 25.4 79 97 A N T 4 S+ 0 0 113 183,-0.1 -1,-0.2 3,-0.1 -3,-0.0 0.821 123.4 27.1-103.1 -50.2 11.2 121.1 26.9 80 98 A T T 4 S- 0 0 64 2,-0.1 -2,-0.2 76,-0.0 77,-0.1 0.652 96.2-134.6 -86.3 -17.3 12.6 118.6 29.4 81 99 A L >< + 0 0 1 -4,-2.3 3,-0.6 1,-0.2 -3,-0.1 0.568 48.1 158.0 72.5 11.9 11.2 115.7 27.4 82 100 A N T 3 + 0 0 37 -5,-0.2 -5,-2.0 1,-0.2 -1,-0.2 -0.396 61.9 18.8 -67.1 142.5 10.0 114.1 30.7 83 101 A N T 3 S+ 0 0 19 -7,-0.2 2,-2.1 1,-0.2 -10,-0.3 0.908 76.8 179.0 62.7 45.6 7.1 111.6 30.2 84 102 A D < + 0 0 1 -3,-0.6 2,-0.3 75,-0.2 -1,-0.2 -0.460 34.0 117.3 -79.9 71.5 7.9 111.1 26.5 85 103 A I - 0 0 0 -2,-2.1 -12,-2.4 -47,-0.3 2,-0.3 -0.996 37.2-177.3-142.3 145.0 5.1 108.5 25.9 86 104 A M E -NP 37 72C 0 -49,-2.5 -49,-2.9 -2,-0.3 2,-0.5 -0.999 15.7-145.7-142.9 141.6 2.0 108.4 23.7 87 105 A L E -NP 36 71C 0 -16,-2.6 -16,-3.1 -2,-0.3 2,-0.5 -0.935 13.5-163.0-111.0 127.0 -0.7 105.8 23.2 88 106 A I E -NP 35 70C 0 -53,-3.1 -53,-2.6 -2,-0.5 2,-0.4 -0.942 5.9-152.1-112.8 125.1 -2.2 105.4 19.8 89 107 A K E -NP 34 69C 41 -20,-2.6 -21,-2.9 -2,-0.5 -20,-1.3 -0.777 18.8-127.4 -94.3 137.9 -5.6 103.6 19.3 90 108 A L E - P 0 67C 1 -57,-2.9 -23,-0.2 -2,-0.4 -24,-0.1 -0.692 9.4-133.4 -87.3 136.7 -6.1 101.9 16.0 91 109 A K S S+ 0 0 156 -25,-3.1 2,-0.3 -2,-0.4 -1,-0.1 0.806 95.9 18.6 -56.8 -32.2 -9.4 102.7 14.1 92 110 A S S S- 0 0 66 -26,-0.3 2,-0.1 -60,-0.1 -1,-0.1 -0.971 100.2 -92.2-137.4 150.4 -9.9 99.0 13.6 93 111 A A - 0 0 58 -2,-0.3 -60,-0.2 1,-0.1 2,-0.1 -0.390 42.6-119.9 -65.8 137.6 -8.3 96.0 15.4 94 112 A A - 0 0 8 -62,-3.4 2,-0.7 -63,-0.1 -1,-0.1 -0.475 23.7-114.8 -76.6 149.0 -5.1 94.7 13.8 95 113 A S - 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