==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 12-MAR-01 1H9H . COMPND 2 MOLECULE: TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: SUS SCROFA; . AUTHOR R.KRAETZNER,A.WENTZEL,H.KOLMAR,I.USON . 253 2 8 8 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9799.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 155 61.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 84 33.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.6 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 . 18 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 14 5.5 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 0 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 . 7 4 1 6 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 . 1 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 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 E I 0 0 0 0, 0.0 2,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 117.9 90.5 44.7 46.1 2 17 E V B +A 171 0A 11 169,-3.4 169,-1.8 1,-0.2 123,-0.1 -0.832 360.0 5.4 -97.5 130.4 93.5 44.7 43.8 3 18 E G S S+ 0 0 44 121,-0.6 -1,-0.2 -2,-0.5 169,-0.1 0.651 103.3 114.4 79.8 12.2 96.7 46.1 45.2 4 19 E G - 0 0 30 -3,-0.4 2,-0.3 167,-0.2 134,-0.2 0.029 61.4-107.5 -94.8-156.1 95.4 46.7 48.7 5 20 E Y E -B 137 0B 103 132,-2.9 132,-2.6 -3,-0.1 2,-0.4 -0.962 32.9 -91.2-135.7 161.9 96.3 45.3 52.0 6 21 E T E -B 136 0B 72 -2,-0.3 130,-0.3 130,-0.2 129,-0.1 -0.528 47.0-126.5 -72.3 126.8 94.7 42.9 54.4 7 22 E a - 0 0 3 128,-2.7 2,-0.1 -2,-0.4 3,-0.1 -0.393 24.5-104.6 -70.9 150.5 92.7 44.8 56.9 8 23 E A > - 0 0 68 1,-0.1 3,-2.2 2,-0.0 4,-0.3 -0.449 59.8 -77.0 -65.1 143.7 93.2 44.3 60.6 9 24 E A T 3 S- 0 0 62 1,-0.3 -1,-0.1 -2,-0.1 44,-0.1 -0.246 111.8 -7.3 -52.8 124.8 90.5 42.2 62.0 10 25 E N T 3 S+ 0 0 34 42,-0.3 -1,-0.3 2,-0.1 43,-0.1 0.675 89.9 131.6 62.3 23.5 87.3 44.2 62.5 11 26 E S S < S+ 0 0 58 -3,-2.2 -2,-0.1 1,-0.2 -1,-0.1 0.556 74.4 47.7 -77.4 -9.8 89.0 47.5 61.6 12 27 E I S > S+ 0 0 12 -4,-0.3 3,-2.0 87,-0.1 -1,-0.2 -0.692 71.7 170.0-126.4 70.9 86.1 48.3 59.2 13 28 E P T 3 S+ 0 0 29 0, 0.0 88,-1.5 0, 0.0 38,-0.3 0.640 71.9 59.0 -71.3 -9.0 83.2 47.5 61.5 14 29 E Y T 3 S+ 0 0 26 86,-0.2 15,-2.4 88,-0.1 2,-0.4 0.476 83.8 106.2 -89.4 -10.1 80.5 49.0 59.2 15 30 E Q E < -K 28 0C 5 -3,-2.0 36,-0.5 13,-0.2 37,-0.4 -0.593 49.6-177.2 -73.1 129.6 81.6 46.5 56.4 16 31 E V E -KL 27 50C 1 11,-2.4 11,-1.2 -2,-0.4 2,-0.5 -0.834 22.3-133.3-119.8 161.5 79.2 43.6 55.8 17 32 E S E -KL 26 49C 0 32,-2.1 32,-2.7 -2,-0.3 2,-0.5 -0.947 15.0-145.4-105.2 129.3 79.2 40.6 53.6 18 33 E L E -KL 25 48C 0 7,-2.9 6,-2.7 -2,-0.5 7,-1.2 -0.894 23.9-168.4 -94.6 128.4 76.1 39.8 51.5 19 34 E N E +KL 23 47C 13 28,-3.0 28,-3.0 -2,-0.5 4,-0.2 -0.970 31.6 170.1-127.7 132.3 75.7 36.1 51.2 20 37 E S S S- 0 0 61 2,-2.2 3,-0.1 -2,-0.4 -1,-0.1 -0.132 97.4 -43.4-124.8 32.0 73.4 33.9 49.1 21 38 E G S S+ 0 0 72 26,-0.1 2,-0.3 0, 0.0 -2,-0.1 -0.445 141.2 20.6 130.8 -49.1 75.1 30.6 49.9 22 39 E S S S- 0 0 47 -4,-0.1 -2,-2.2 0, 0.0 2,-0.1 -0.864 105.6 -73.3-134.8 166.2 78.5 32.3 49.5 23 40 E H E +K 19 0C 5 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.387 53.9 155.3 -55.3 134.9 79.8 35.8 49.6 24 41 E F E + 0 0 4 -6,-2.7 206,-2.4 1,-0.5 2,-0.3 0.533 58.4 7.4-134.2 -19.2 78.8 37.8 46.5 25 42 E b E -K 18 0C 0 -7,-1.2 -7,-2.9 204,-0.2 -1,-0.5 -0.955 62.9-123.0-153.1 164.3 78.7 41.6 47.4 26 43 E G E +K 17 0C 1 151,-3.5 12,-0.4 -2,-0.3 2,-0.3 -0.482 24.2 178.6 -99.7 177.3 79.5 44.0 50.2 27 44 E G E -K 16 0C 0 -11,-1.2 -11,-2.4 -2,-0.2 2,-0.4 -0.973 22.9-118.0-167.7 174.4 77.5 46.5 52.0 28 45 E S E -KM 15 36C 0 8,-2.2 8,-2.7 -2,-0.3 2,-0.6 -0.990 20.2-127.2-131.7 129.4 77.7 49.1 54.8 29 46 E L E + M 0 35C 0 -15,-2.4 74,-1.8 -2,-0.4 6,-0.2 -0.681 32.1 167.4 -74.1 118.2 75.8 49.3 58.0 30 47 E I E - 0 0 23 4,-2.3 2,-0.3 -2,-0.6 5,-0.2 0.668 68.5 -0.9-112.6 -23.0 74.1 52.6 58.4 31 48 E N E > S- M 0 34C 51 3,-1.5 3,-0.7 70,-0.1 -1,-0.3 -0.914 88.1 -89.2-148.3 178.7 71.8 52.0 61.3 32 49 E S T 3 S+ 0 0 40 -2,-0.3 62,-3.2 1,-0.2 60,-0.1 0.727 125.3 35.0 -66.5 -14.3 71.2 48.9 63.4 33 50 E Q T 3 S+ 0 0 74 60,-0.2 57,-3.2 1,-0.1 2,-0.4 0.497 111.2 62.2-114.0 -5.5 68.4 47.7 61.1 34 51 E W E < -MN 31 89C 2 -3,-0.7 -4,-2.3 55,-0.2 -3,-1.5 -0.980 49.3-169.3-138.2 137.8 69.6 48.7 57.6 35 52 E V E -MN 29 88C 0 53,-2.6 53,-3.0 -2,-0.4 2,-0.4 -0.947 16.3-143.9-117.4 138.9 72.5 48.1 55.2 36 53 E V E +MN 28 87C 0 -8,-2.7 -8,-2.2 -2,-0.4 51,-0.2 -0.893 33.3 147.3-105.8 139.7 73.2 50.1 52.1 37 54 E S E - N 0 86C 0 49,-2.7 49,-2.2 -2,-0.4 2,-0.3 -0.660 49.9 -67.7-144.4-167.6 74.6 48.3 49.0 38 55 E A > - 0 0 0 -12,-0.4 3,-1.6 47,-0.3 47,-0.3 -0.738 35.0-130.6 -92.2 143.9 74.4 48.5 45.2 39 56 E A G > S+ 0 0 2 -2,-0.3 3,-2.1 1,-0.3 -1,-0.1 0.847 105.2 65.7 -67.1 -29.2 71.2 47.7 43.4 40 57 E H G 3 S+ 0 0 17 1,-0.3 -1,-0.3 41,-0.1 189,-0.1 0.672 91.4 66.6 -71.4 -7.5 72.8 45.4 41.0 41 58 E b G < S+ 0 0 0 -3,-1.6 -1,-0.3 -15,-0.1 -2,-0.2 0.317 75.3 135.8 -86.4 3.9 73.5 43.1 44.0 42 59 E Y < + 0 0 120 -3,-2.1 2,-0.3 2,-0.0 -3,-0.1 -0.265 21.8 162.5 -52.2 137.0 69.8 42.6 44.4 43 60 E K - 0 0 70 1,-0.1 3,-0.1 3,-0.0 -2,-0.0 -0.947 47.4-119.3-146.3 156.0 68.7 39.0 45.0 44 61 E S S S+ 0 0 103 -2,-0.3 2,-0.4 1,-0.2 26,-0.1 0.851 104.1 34.8 -71.4 -30.5 65.3 37.9 46.4 45 62 E R S S+ 0 0 72 -3,-0.0 2,-0.4 -25,-0.0 -1,-0.2 -0.990 72.2 172.5-121.3 129.8 67.0 36.4 49.5 46 63 E I - 0 0 3 -2,-0.4 21,-3.3 21,-0.2 2,-0.5 -0.997 20.6-153.0-139.8 130.4 70.1 37.8 51.1 47 64 E Q E -LO 19 66C 45 -28,-3.0 -28,-3.0 -2,-0.4 2,-0.5 -0.922 15.8-149.0-101.5 126.3 71.9 37.0 54.3 48 65 E V E -LO 18 65C 0 17,-2.8 17,-2.6 -2,-0.5 2,-0.6 -0.817 8.1-162.3 -92.0 126.5 73.8 39.9 55.9 49 66 E R E -LO 17 64C 52 -32,-2.7 -32,-2.1 -2,-0.5 3,-0.3 -0.963 11.1-173.2-117.5 117.5 77.0 38.9 57.8 50 67 E L E +LO 16 63C 2 13,-3.2 13,-2.5 -2,-0.6 -34,-0.1 -0.781 62.2 27.9-110.0 154.5 78.3 41.5 60.2 51 69 E G S S+ 0 0 3 -36,-0.5 -1,-0.2 -38,-0.3 10,-0.1 0.623 85.6 154.3 73.2 17.4 81.4 41.6 62.2 52 70 E E + 0 0 10 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.420 21.6 153.4 -80.9 148.3 83.2 39.4 59.6 53 71 E H S S+ 0 0 31 1,-0.3 82,-1.2 4,-0.2 2,-0.8 0.360 79.5 33.2-128.1 -60.9 86.9 39.2 59.0 54 72 E N B > -Q 134 0D 34 3,-0.2 3,-1.3 80,-0.2 -1,-0.3 -0.853 68.8-166.6 -96.6 108.5 87.5 35.8 57.6 55 73 E I T 3 S+ 0 0 25 78,-2.4 -1,-0.1 -2,-0.8 79,-0.1 0.642 86.0 53.8 -73.8 -8.3 84.4 34.9 55.6 56 74 E D T 3 S+ 0 0 102 77,-0.2 2,-0.4 1,-0.1 -1,-0.3 0.408 104.8 56.7-102.1 -3.5 85.5 31.3 55.5 57 75 E V S < S- 0 0 82 -3,-1.3 2,-0.8 76,-0.2 -4,-0.2 -0.999 77.7-128.7-137.0 132.8 86.0 30.7 59.2 58 76 E L + 0 0 123 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.634 24.5 179.6 -80.2 106.9 83.6 31.1 62.1 59 77 E E - 0 0 72 -2,-0.8 -1,-0.2 -5,-0.2 -7,-0.0 0.738 42.9-119.3 -86.0 -17.7 85.4 33.2 64.6 60 78 E G S S+ 0 0 68 0, 0.0 -2,-0.1 0, 0.0 -1,-0.0 0.497 98.2 81.5 97.6 3.7 82.5 33.3 67.1 61 79 E N + 0 0 48 -10,-0.1 38,-0.1 2,-0.0 2,-0.1 0.304 67.3 104.4-121.5 -3.2 82.1 37.1 67.0 62 80 E E - 0 0 21 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.366 58.9-138.5 -81.9 163.6 80.0 37.5 63.8 63 81 E Q E -O 50 0C 32 -13,-2.5 -13,-3.2 -2,-0.1 2,-0.5 -0.998 10.0-161.3-128.0 131.7 76.3 38.2 63.4 64 82 E F E +O 49 0C 86 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.972 19.3 164.8-116.4 109.0 74.2 36.4 60.8 65 83 E I E -O 48 0C 16 -17,-2.6 -17,-2.8 -2,-0.5 2,-0.2 -0.997 28.4-135.8-132.8 125.1 70.9 38.1 59.9 66 84 E N E -O 47 0C 87 -2,-0.4 25,-2.6 -19,-0.2 2,-0.3 -0.446 30.7-105.8 -75.9 151.3 68.7 37.5 56.9 67 85 E A E -P 90 0C 22 -21,-3.3 23,-0.2 23,-0.2 -21,-0.2 -0.579 28.6-174.8 -73.0 137.7 67.2 40.4 55.0 68 86 E A E S+ 0 0 65 21,-3.2 2,-0.3 1,-0.4 22,-0.2 0.739 77.1 21.9 -97.0 -36.6 63.5 40.9 55.5 69 87 E K E -P 89 0C 79 20,-1.4 20,-2.7 2,-0.0 2,-0.4 -0.986 61.3-169.9-132.6 142.4 63.2 43.7 52.9 70 88 E I E -P 88 0C 30 -2,-0.3 2,-0.6 18,-0.2 18,-0.2 -0.965 12.1-174.7-133.4 111.8 65.4 44.5 49.9 71 89 E I E -P 87 0C 40 16,-3.7 16,-2.5 -2,-0.4 2,-0.2 -0.919 7.4-162.0-121.2 112.0 64.7 47.8 48.2 72 90 E T E -P 86 0C 50 -2,-0.6 14,-0.2 14,-0.2 12,-0.1 -0.557 41.7 -88.3 -81.4 146.2 66.4 48.9 45.0 73 91 E H > - 0 0 19 12,-2.4 3,-2.2 10,-0.3 -1,-0.1 -0.231 37.4-127.4 -51.9 135.5 66.3 52.5 44.0 74 92 E P T 3 S+ 0 0 93 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.881 108.5 46.5 -62.8 -36.9 63.2 53.0 42.0 75 93 E N T 3 S+ 0 0 104 2,-0.1 -2,-0.1 8,-0.0 7,-0.1 0.238 80.9 140.9 -83.2 11.9 65.1 54.6 39.1 76 94 E F < - 0 0 56 -3,-2.2 2,-0.5 9,-0.1 7,-0.2 -0.348 34.3-162.5 -61.5 139.9 67.8 51.9 39.1 77 95 E N B >> -R 82 0E 58 5,-1.9 4,-2.1 1,-0.1 5,-0.6 -0.955 15.1-157.9-130.5 110.9 68.8 51.0 35.6 78 96 E G T 45S+ 0 0 42 -2,-0.5 163,-0.2 1,-0.2 -1,-0.1 0.532 89.9 56.7 -65.4 -11.1 70.7 47.8 34.9 79 97 E N T 45S+ 0 0 137 3,-0.1 -1,-0.2 1,-0.1 -3,-0.0 0.902 123.7 15.2 -96.3 -42.2 72.1 49.1 31.7 80 98 E T T 45S- 0 0 72 -3,-0.2 77,-0.2 2,-0.1 -2,-0.2 0.585 96.4-131.0-103.2 -1.5 73.9 52.3 32.6 81 99 E L T ><5 + 0 0 16 -4,-2.1 3,-0.7 1,-0.2 2,-0.2 0.752 47.2 162.9 55.8 33.2 73.9 51.4 36.3 82 100 E D B 3 < +R 77 0E 34 -5,-0.6 -5,-1.9 1,-0.2 -1,-0.2 -0.646 64.1 21.6 -73.0 143.7 72.6 54.8 37.2 83 101 E N T 3 S+ 0 0 18 -2,-0.2 2,-2.1 -7,-0.2 -10,-0.3 0.879 78.4 175.7 63.6 44.2 71.1 54.9 40.7 84 102 E D < + 0 0 0 -3,-0.7 2,-0.3 75,-0.2 123,-0.2 -0.532 33.0 116.6 -84.8 74.2 73.1 51.8 41.7 85 103 E I - 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