==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 26-OCT-81 2TPI . COMPND 2 MOLECULE: TRYPSINOGEN; . SOURCE 2 MOL_ID: 2; . AUTHOR J.WALTER,W.STEIGEMANN,T.P.SINGH,H.BARTUNIK,W.BODE,R.HUBER . 278 3 8 8 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11740.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 170 61.2 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 . 77 27.7 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 . 3 1.1 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 . 28 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 20 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.7 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 . 3 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 19 Z G 0 0 43 0, 0.0 2,-0.3 0, 0.0 134,-0.2 0.000 360.0 360.0 360.0 155.9 22.8 60.2 13.0 2 20 Z Y E -A 134 0A 98 132,-2.2 132,-2.6 278,-0.1 2,-0.7 -0.904 360.0 -85.7-146.6 167.2 22.0 57.2 10.8 3 21 Z T E -A 133 0A 78 -2,-0.3 130,-0.2 130,-0.2 3,-0.1 -0.730 36.3-152.8 -79.5 109.9 19.1 56.1 8.6 4 22 Z a - 0 0 17 128,-2.1 -1,-0.2 -2,-0.7 129,-0.1 0.800 38.5-112.5 -48.1 -43.1 16.6 54.5 11.0 5 23 Z G > - 0 0 24 127,-0.5 3,-1.5 -3,-0.1 4,-0.4 0.006 47.5 -50.0 107.8 140.2 15.1 52.3 8.3 6 24 Z A T 3 S- 0 0 62 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.292 118.8 -14.5 -50.7 119.4 11.6 52.5 6.9 7 25 Z N T 3 S+ 0 0 32 42,-0.2 -1,-0.3 -2,-0.2 43,-0.1 0.819 93.6 129.7 59.0 36.0 8.8 52.6 9.4 8 26 Z T S < S+ 0 0 86 -3,-1.5 -2,-0.1 1,-0.3 3,-0.1 0.707 71.0 47.3 -96.9 -15.3 11.1 51.5 12.2 9 27 Z V S > S+ 0 0 7 -4,-0.4 3,-1.4 1,-0.1 -1,-0.3 -0.869 73.8 174.8-118.3 76.4 10.1 54.3 14.5 10 28 Z P T 3 S+ 0 0 32 0, 0.0 88,-1.3 0, 0.0 38,-0.3 0.572 71.9 58.2 -69.4 -14.4 6.3 53.9 14.1 11 29 Z Y T 3 S+ 0 0 26 86,-0.2 15,-2.6 88,-0.1 2,-0.3 0.411 80.9 110.2 -95.1 1.4 5.4 56.5 16.7 12 30 Z Q E < -J 25 0B 5 -3,-1.4 36,-0.4 13,-0.2 37,-0.4 -0.571 48.5-171.8 -82.7 131.7 7.3 59.3 14.9 13 31 Z V E -J 24 0B 1 11,-2.3 11,-1.1 -2,-0.3 2,-0.5 -0.949 17.7-138.9-123.8 146.8 5.1 61.9 13.3 14 32 Z S E -JK 23 46B 1 32,-2.3 32,-2.8 -2,-0.4 2,-0.5 -0.931 12.8-144.2-104.2 134.6 5.8 64.8 11.0 15 33 Z L E -JK 22 45B 0 7,-3.6 6,-2.3 -2,-0.5 7,-1.1 -0.834 25.9-168.3 -95.2 123.9 4.0 68.0 11.5 16 34 Z N E +JK 20 44B 14 28,-2.6 28,-3.0 -2,-0.5 4,-0.2 -0.951 32.2 164.4-123.1 139.0 3.3 69.6 8.2 17 37 Z S S S- 0 0 42 2,-2.1 3,-0.1 -2,-0.4 26,-0.1 -0.240 97.1 -47.0-140.1 37.3 2.1 73.0 7.1 18 38 Z G S S+ 0 0 70 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.034 139.1 25.9 107.5 -16.3 3.0 72.8 3.5 19 39 Z Y S S- 0 0 61 -4,-0.0 -2,-2.1 0, 0.0 2,-0.4 -0.936 102.7 -77.1-166.1 159.7 6.4 71.4 4.5 20 40 Z H E +J 16 0B 9 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.539 52.7 155.8 -64.9 117.6 7.9 69.5 7.5 21 41 Z F E - 0 0 0 -6,-2.3 216,-3.1 1,-0.4 151,-0.3 0.568 61.1 -1.0-118.8 -19.2 8.4 72.0 10.3 22 42 Z b E -J 15 0B 0 -7,-1.1 -7,-3.6 214,-0.2 -1,-0.4 -0.979 60.0-126.2-159.7 168.4 8.5 69.7 13.4 23 43 Z G E +J 14 0B 0 151,-3.6 12,-0.4 -2,-0.3 2,-0.3 -0.442 23.7 177.5-110.7-176.3 8.2 66.2 14.7 24 44 Z G E -J 13 0B 0 -11,-1.1 -11,-2.3 -2,-0.2 2,-0.4 -0.963 25.0-109.8-174.7 173.3 6.0 64.5 17.3 25 45 Z S E -JL 12 33B 0 8,-2.6 8,-3.1 -2,-0.3 2,-0.6 -0.979 22.0-128.9-124.0 132.2 5.1 61.3 19.0 26 46 Z L E + L 0 32B 1 -15,-2.6 74,-2.8 -2,-0.4 6,-0.2 -0.678 27.2 173.5 -76.4 117.8 1.9 59.3 18.7 27 47 Z I E - 0 0 21 4,-2.3 2,-0.3 -2,-0.6 5,-0.2 0.734 67.8 -16.2 -99.0 -19.9 0.6 58.5 22.3 28 48 Z N E > S- L 0 31B 53 3,-1.5 3,-0.7 70,-0.1 -1,-0.3 -0.885 88.9 -68.0-161.9-174.0 -2.7 57.0 21.1 29 49 Z S T 3 S+ 0 0 45 -2,-0.3 62,-3.3 1,-0.3 60,-0.1 0.682 130.3 19.4 -48.7 -32.2 -5.1 56.7 18.1 30 50 Z Q T 3 S+ 0 0 61 60,-0.2 57,-3.1 1,-0.1 2,-0.4 0.352 110.3 79.4-122.9 -5.4 -6.0 60.4 18.3 31 51 Z W E < -LM 28 86B 7 -3,-0.7 -4,-2.3 55,-0.2 -3,-1.5 -0.972 46.2-173.9-120.3 136.4 -3.3 62.2 20.3 32 52 Z V E -LM 26 85B 0 53,-2.6 53,-2.8 -2,-0.4 2,-0.4 -0.947 14.2-146.9-116.6 138.2 0.1 63.4 19.4 33 53 Z V E +LM 25 84B 0 -8,-3.1 -8,-2.6 -2,-0.4 2,-0.3 -0.866 34.3 143.2-104.3 136.2 2.7 64.9 21.8 34 54 Z S E - M 0 83B 0 49,-2.6 49,-2.2 -2,-0.4 2,-0.3 -0.807 49.5 -63.3-144.4-162.2 5.0 67.6 20.5 35 55 Z A > - 0 0 0 -12,-0.4 3,-1.3 -2,-0.3 47,-0.2 -0.691 32.0-130.6 -97.2 149.0 6.7 70.8 21.6 36 56 Z A G > S+ 0 0 4 -2,-0.3 3,-1.5 1,-0.3 -1,-0.1 0.795 108.8 59.5 -64.7 -30.9 4.9 74.0 22.6 37 57 Z H G 3 S+ 0 0 12 1,-0.3 -1,-0.3 41,-0.1 199,-0.1 0.566 93.8 68.1 -80.7 2.7 7.1 76.0 20.3 38 58 Z b G < S+ 0 0 0 -3,-1.3 2,-0.3 -15,-0.0 -1,-0.3 0.391 71.0 131.8 -92.5 -3.3 5.9 73.9 17.4 39 59 Z Y < + 0 0 135 -3,-1.5 2,-0.3 218,-0.1 -3,-0.1 -0.390 25.4 148.5 -55.2 116.7 2.4 75.4 17.8 40 60 Z K - 0 0 39 -2,-0.3 3,-0.4 0, 0.0 2,-0.2 -0.959 44.9-112.1-133.4 167.5 1.0 76.5 14.4 41 61 Z S S S+ 0 0 105 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.586 96.8 32.4 -85.7 160.3 -2.4 76.8 12.8 42 62 Z G S S+ 0 0 62 1,-0.2 2,-0.5 -2,-0.2 -1,-0.2 0.832 79.6 175.3 63.1 33.4 -3.3 74.5 9.9 43 63 Z I - 0 0 8 -3,-0.4 21,-2.1 21,-0.1 2,-0.5 -0.583 15.2-165.7 -71.8 127.8 -1.2 71.6 11.2 44 64 Z Q E -KN 16 63B 49 -28,-3.0 -28,-2.6 -2,-0.5 2,-0.5 -0.949 12.2-144.9-107.3 126.4 -1.5 68.4 9.2 45 65 Z V E -KN 15 62B 0 17,-2.5 17,-3.1 -2,-0.5 2,-0.5 -0.841 9.5-158.8 -89.7 132.1 -0.1 65.4 11.0 46 66 Z R E -KN 14 61B 44 -32,-2.8 -32,-2.3 -2,-0.5 3,-0.3 -0.959 12.3-177.3-112.9 118.4 1.6 62.8 8.7 47 67 Z L E + N 0 60B 2 13,-3.1 13,-1.6 -2,-0.5 -34,-0.1 -0.665 61.8 35.3-105.6 164.0 1.9 59.3 10.1 48 69 Z G S S+ 0 0 3 48,-0.4 2,-0.4 -36,-0.4 10,-0.2 0.660 84.9 155.1 66.4 20.8 3.6 56.3 8.6 49 70 Z E + 0 0 8 -37,-0.4 -42,-0.2 -3,-0.3 -1,-0.2 -0.631 23.0 147.0 -79.3 148.0 6.3 58.4 7.0 50 71 Z D S S+ 0 0 14 -2,-0.4 2,-0.9 1,-0.3 -1,-0.1 0.441 81.4 32.9-127.3 -75.6 9.8 57.6 5.9 51 72 Z N S > S- 0 0 24 1,-0.2 3,-1.1 80,-0.1 -1,-0.3 -0.626 70.9-164.7 -76.8 104.7 10.6 59.7 2.9 52 73 Z I T 3 S+ 0 0 28 78,-2.3 -1,-0.2 -2,-0.9 79,-0.1 0.600 83.7 57.5 -71.9 -7.1 8.6 62.9 3.6 53 74 Z N T 3 S+ 0 0 117 77,-0.3 2,-0.4 1,-0.1 -1,-0.3 0.591 105.2 46.6-101.3 -10.3 9.0 64.0 0.0 54 75 Z V S < S- 0 0 73 -3,-1.1 2,-0.7 76,-0.1 -4,-0.2 -0.956 80.7-117.4-130.4 157.2 7.5 61.0 -1.7 55 76 Z V + 0 0 115 -2,-0.4 -3,-0.1 1,-0.1 -6,-0.0 -0.788 32.2 173.5 -91.5 108.2 4.3 59.1 -1.2 56 77 Z E - 0 0 82 -2,-0.7 -1,-0.1 -5,-0.1 -7,-0.0 0.509 49.8-107.1-100.5 -4.9 5.2 55.5 -0.4 57 78 Z G S S+ 0 0 63 0, 0.0 -2,-0.1 0, 0.0 -9,-0.0 0.537 100.9 83.9 95.7 11.0 1.8 54.1 0.4 58 79 Z N + 0 0 29 -10,-0.2 2,-0.1 -11,-0.1 -9,-0.1 0.363 66.3 118.7-116.3 -4.2 1.9 53.7 4.2 59 80 Z E - 0 0 34 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.384 42.2-169.7 -64.3 149.1 1.0 57.2 5.0 60 81 Z Q E -N 47 0B 35 -13,-1.6 -13,-3.1 -2,-0.1 2,-0.6 -0.977 8.5-164.2-130.2 116.9 -1.9 58.6 6.8 61 82 Z F E +N 46 0B 81 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.919 18.0 172.2 -97.7 114.5 -2.3 62.4 6.5 62 83 Z I E -N 45 0B 21 -17,-3.1 -17,-2.5 -2,-0.6 -2,-0.1 -0.977 25.3-131.5-129.3 125.9 -4.7 63.6 9.3 63 84 Z S E -N 44 0B 40 -2,-0.4 25,-3.2 -19,-0.2 2,-0.5 -0.189 27.7-105.7 -70.8 155.8 -5.5 67.2 10.2 64 85 Z A E -O 87 0B 21 -21,-2.1 23,-0.3 23,-0.3 -22,-0.2 -0.790 23.8-172.7 -88.2 131.0 -5.5 68.5 13.7 65 86 Z S E S+ 0 0 65 21,-1.9 2,-0.3 -2,-0.5 22,-0.2 0.828 76.9 8.6 -74.6 -50.1 -8.7 69.2 15.5 66 87 Z K E -O 86 0B 64 20,-1.3 20,-3.1 2,-0.0 2,-0.5 -0.993 57.4-160.8-138.4 144.6 -7.2 70.8 18.5 67 88 Z S E -O 85 0B 34 -2,-0.3 2,-0.7 18,-0.2 18,-0.2 -0.987 13.8-166.1-135.6 109.1 -3.7 71.8 19.5 68 89 Z I E -O 84 0B 34 16,-3.9 16,-2.7 -2,-0.5 2,-0.1 -0.866 2.5-163.4-107.1 103.5 -3.1 72.3 23.3 69 90 Z V E -O 83 0B 44 -2,-0.7 14,-0.2 14,-0.3 12,-0.1 -0.482 42.0 -89.9 -82.1 144.1 0.0 74.1 24.5 70 91 Z H > - 0 0 24 12,-2.2 3,-2.1 10,-0.4 -1,-0.1 -0.400 33.5-126.3 -58.0 130.6 0.9 73.6 28.2 71 92 Z P T 3 S+ 0 0 103 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.739 109.1 44.8 -53.0 -22.9 -0.8 76.3 30.3 72 93 Z S T 3 S+ 0 0 71 8,-0.1 2,-0.2 2,-0.1 9,-0.1 0.217 75.7 141.4-112.7 21.8 2.5 77.2 31.8 73 94 Z Y < - 0 0 45 -3,-2.1 2,-0.6 9,-0.1 7,-0.2 -0.413 39.4-152.2 -61.2 122.8 4.7 77.2 28.7 74 95 Z N > - 0 0 67 5,-2.5 4,-1.6 -2,-0.2 5,-0.2 -0.943 4.8-158.4-102.7 112.2 7.2 80.1 29.0 75 96 Z S T 4 S+ 0 0 66 -2,-0.6 184,-0.4 1,-0.2 -1,-0.1 0.569 90.1 45.3 -61.3 -22.2 8.1 81.4 25.6 76 97 Z N T 4 S+ 0 0 111 3,-0.1 -1,-0.2 182,-0.1 -3,-0.0 0.858 122.5 28.2 -95.9 -45.9 11.3 82.9 27.0 77 98 Z T T 4 S- 0 0 64 2,-0.1 -2,-0.2 76,-0.0 77,-0.1 0.498 96.2-131.4 -92.6 -9.3 12.8 80.3 29.3 78 99 Z L >< + 0 0 2 -4,-1.6 3,-0.7 1,-0.2 2,-0.2 0.599 49.9 158.4 65.9 16.4 11.3 77.5 27.3 79 100 Z N T 3 + 0 0 35 1,-0.2 -5,-2.5 -5,-0.2 -1,-0.2 -0.532 62.0 18.4 -73.4 137.1 10.0 75.9 30.5 80 101 Z N T 3 S+ 0 0 21 -7,-0.2 2,-2.0 -2,-0.2 -10,-0.4 0.875 76.7 179.1 65.9 48.1 7.1 73.5 30.1 81 102 Z D < + 0 0 1 -3,-0.7 2,-0.3 75,-0.2 -1,-0.2 -0.573 34.3 117.0 -80.3 70.7 7.8 73.0 26.4 82 103 Z I + 0 0 0 -2,-2.0 -12,-2.2 -47,-0.2 2,-0.3 -0.997 34.8 175.8-144.9 137.3 5.0 70.5 25.7 83 104 Z M E -MO 34 69B 0 -49,-2.2 -49,-2.6 -2,-0.3 2,-0.4 -0.991 17.9-142.4-142.7 142.8 1.9 70.5 23.6 84 105 Z L E -MO 33 68B 0 -16,-2.7 -16,-3.9 -2,-0.3 2,-0.5 -0.837 10.5-158.4-106.4 142.7 -0.8 68.0 22.7 85 106 Z I E -MO 32 67B 0 -53,-2.8 -53,-2.6 -2,-0.4 2,-0.5 -0.976 4.0-154.3-121.3 120.8 -2.4 67.6 19.3 86 107 Z K E -MO 31 66B 38 -20,-3.1 -21,-1.9 -2,-0.5 -20,-1.3 -0.865 20.0-133.0 -91.9 129.6 -5.8 66.0 18.9 87 108 Z L E - O 0 64B 0 -57,-3.1 -23,-0.3 -2,-0.5 -24,-0.1 -0.677 10.9-128.7 -78.6 145.1 -6.3 64.5 15.4 88 109 Z K S S+ 0 0 133 -25,-3.2 2,-0.3 -2,-0.3 -24,-0.1 0.891 97.6 20.9 -54.1 -44.6 -9.6 65.2 13.6 89 110 Z S S S- 0 0 74 -26,-0.4 -1,-0.1 -60,-0.1 2,-0.1 -0.930 95.8-100.4-127.6 145.8 -10.0 61.5 13.0 90 111 Z A - 0 0 53 -2,-0.3 -60,-0.2 1,-0.1 2,-0.2 -0.397 40.8-121.2 -63.5 142.4 -8.5 58.6 14.9 91 112 Z A - 0 0 10 -62,-3.3 2,-0.9 -63,-0.1 -1,-0.1 -0.559 20.8-113.2 -74.9 157.4 -5.5 57.0 13.1 92 113 Z S - 0 0 80 -2,-0.2 2,-0.6 6,-0.0 5,-0.1 -0.764 32.1-140.8 -93.9 107.5 -5.5 53.4 12.1 93 114 Z L + 0 0 89 -2,-0.9 5,-0.2 3,-0.1 2,-0.2 -0.578 40.6 141.8 -72.9 120.1 -2.8 51.8 14.3 94 115 Z N - 0 0 67 3,-1.7 -1,-0.0 -2,-0.6 0, 0.0 -0.370 66.8 -68.5-130.0-149.6 -0.8 49.2 12.4 95 116 Z S S S+ 0 0 92 -2,-0.2 3,-0.1 1,-0.2 -2,-0.1 0.699 133.2 40.1 -84.1 -19.1 2.8 48.0 12.1 96 117 Z R S S+ 0 0 107 1,-0.2 2,-0.5 -38,-0.1 -48,-0.4 0.559 120.2 46.9-106.2 -7.9 4.0 51.2 10.6 97 118 Z V S S+ 0 0 0 -50,-0.1 -3,-1.7 -49,-0.1 2,-0.3 -0.930 73.4 140.4-134.5 101.2 1.9 53.5 12.8 98 119 Z A - 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