==== 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 COMPLEX (PROTEINASE/INHIBITOR) 27-SEP-82 2TGP . COMPND 2 MOLECULE: TRYPSINOGEN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR R.HUBER,W.BODE,J.DEISENHOFER,P.SCHWAGER . 281 2 9 9 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12311.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 168 59.8 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 . 79 28.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 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 . 23 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 8.5 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 . 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 . 4 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 Z I 0 0 215 0, 0.0 2,-0.6 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 107.6 30.8 64.0 9.7 2 17 Z V - 0 0 81 2,-0.1 168,-0.1 1,-0.1 123,-0.1 -0.880 360.0-142.0-101.2 112.1 27.0 64.0 10.5 3 18 Z G S S+ 0 0 23 166,-1.1 167,-0.2 -2,-0.6 -1,-0.1 0.810 77.0 41.5 -45.1 -41.4 26.5 62.9 14.1 4 19 Z G S S- 0 0 25 167,-0.2 2,-0.3 120,-0.1 134,-0.2 0.329 72.0-129.6-101.4-160.5 23.3 60.8 13.4 5 20 Z Y E -A 137 0A 101 132,-1.9 132,-2.9 3,-0.0 2,-0.7 -0.967 32.3 -87.2-153.9 162.0 21.9 58.4 10.8 6 21 Z T E -A 136 0A 75 -2,-0.3 130,-0.3 130,-0.3 3,-0.1 -0.838 35.3-150.8 -84.7 111.2 19.0 57.7 8.6 7 22 Z a - 0 0 20 128,-1.8 -1,-0.2 -2,-0.7 129,-0.1 0.744 39.5-114.4 -55.0 -30.4 16.7 55.7 10.9 8 23 Z G > - 0 0 25 127,-0.6 3,-1.4 -3,-0.1 4,-0.3 0.062 49.8 -43.5 104.0 149.8 15.2 53.9 8.0 9 24 Z A T 3 S- 0 0 53 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.259 118.3 -15.4 -59.5 127.8 11.6 54.0 6.7 10 25 Z N T 3 S+ 0 0 24 42,-0.2 -1,-0.3 2,-0.1 43,-0.1 0.786 90.8 126.0 51.8 45.1 8.9 54.0 9.3 11 26 Z T S < S+ 0 0 78 -3,-1.4 -2,-0.1 1,-0.2 3,-0.1 0.581 72.9 51.3-104.6 -6.2 11.1 52.7 12.2 12 27 Z V S > S+ 0 0 7 -4,-0.3 3,-1.3 1,-0.1 -1,-0.2 -0.904 73.8 173.6-116.1 70.3 10.1 55.6 14.6 13 28 Z P T 3 S+ 0 0 32 0, 0.0 88,-0.9 0, 0.0 38,-0.4 0.741 71.1 58.3 -67.1 -12.9 6.4 55.1 14.0 14 29 Z Y T 3 S+ 0 0 23 86,-0.2 15,-2.3 88,-0.1 2,-0.4 0.379 81.8 107.7 -85.5 -2.9 5.4 57.7 16.7 15 30 Z Q E < -J 28 0B 5 -3,-1.3 36,-0.5 13,-0.2 37,-0.4 -0.740 48.9-174.1 -84.8 131.9 7.3 60.6 14.9 16 31 Z V E -J 27 0B 2 11,-3.1 11,-1.4 -2,-0.4 2,-0.4 -0.821 20.0-136.3-116.7 160.4 5.1 63.1 13.3 17 32 Z S E -JK 26 49B 1 32,-2.3 32,-2.8 -2,-0.3 2,-0.4 -0.954 13.8-144.9-112.9 127.8 5.8 66.2 11.1 18 33 Z L E -JK 25 48B 0 7,-3.6 6,-1.7 -2,-0.4 7,-1.1 -0.836 25.6-170.3 -92.0 129.8 3.9 69.3 11.7 19 34 Z N E +JK 23 47B 16 28,-2.2 28,-3.2 -2,-0.4 4,-0.2 -0.999 31.7 167.0-126.1 138.3 3.2 71.1 8.4 20 37 Z S S S- 0 0 38 2,-1.8 26,-0.1 -2,-0.4 3,-0.1 -0.363 97.6 -42.7-135.5 42.5 1.9 74.5 7.5 21 38 Z G S S+ 0 0 67 26,-0.1 2,-0.3 1,-0.1 -2,-0.1 0.112 138.2 20.8 111.8 -19.6 2.8 74.4 3.9 22 39 Z Y S S- 0 0 57 -4,-0.0 -2,-1.8 0, 0.0 2,-0.4 -0.937 103.4 -71.6-162.6 165.1 6.2 72.9 4.6 23 40 Z H E +J 19 0B 10 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.549 56.2 153.4 -67.1 117.6 7.8 71.0 7.4 24 41 Z F E - 0 0 0 -6,-1.7 217,-2.1 1,-0.4 2,-0.3 0.459 61.6 -0.6-117.0 -18.4 8.4 73.4 10.4 25 42 Z b E -J 18 0B 0 -7,-1.1 -7,-3.6 215,-0.2 -1,-0.4 -0.972 60.6-131.2-161.5 164.8 8.4 71.2 13.5 26 43 Z G E +J 17 0B 1 151,-3.2 12,-0.4 -2,-0.3 2,-0.3 -0.478 21.4 176.6-113.2-174.4 8.0 67.6 14.6 27 44 Z G E -J 16 0B 0 -11,-1.4 -11,-3.1 -2,-0.2 2,-0.4 -0.945 25.3-106.3-173.7 177.2 6.0 65.9 17.3 28 45 Z S E -JL 15 36B 1 8,-1.9 8,-2.9 -2,-0.3 2,-0.5 -1.000 22.4-126.9-122.8 133.7 5.1 62.5 18.9 29 46 Z L E + L 0 35B 1 -15,-2.3 74,-1.8 -2,-0.4 6,-0.2 -0.565 29.2 171.5 -74.4 111.4 1.8 60.5 18.6 30 47 Z I E - 0 0 22 4,-1.6 2,-0.3 -2,-0.5 5,-0.2 0.726 68.6 -6.9-102.1 -15.1 0.7 59.7 22.2 31 48 Z N E > S- L 0 34B 53 3,-1.4 3,-1.0 70,-0.1 -1,-0.3 -0.937 89.0 -78.4-154.2-177.5 -2.7 58.3 21.2 32 49 Z S T 3 S+ 0 0 46 -2,-0.3 62,-3.6 1,-0.3 60,-0.1 0.647 128.7 20.1 -57.9 -13.9 -4.9 57.9 18.1 33 50 Z Q T 3 S+ 0 0 65 60,-0.2 57,-2.9 56,-0.0 2,-0.4 0.317 110.9 78.9-129.0 -7.0 -6.0 61.6 18.3 34 51 Z W E < -LM 31 89B 6 -3,-1.0 -4,-1.6 55,-0.2 -3,-1.4 -0.946 48.5-173.9-119.9 140.0 -3.4 63.4 20.4 35 52 Z V E -LM 29 88B 0 53,-1.9 53,-2.5 -2,-0.4 2,-0.4 -0.984 13.2-147.1-124.8 139.7 -0.0 64.7 19.5 36 53 Z V E +LM 28 87B 0 -8,-2.9 -8,-1.9 -2,-0.4 2,-0.2 -0.869 32.8 144.4-109.8 141.2 2.6 66.2 21.9 37 54 Z S E - M 0 86B 0 49,-2.7 49,-2.2 -2,-0.4 2,-0.3 -0.781 48.5 -66.1-149.1-165.2 5.0 69.0 20.6 38 55 Z A > - 0 0 0 -12,-0.4 3,-1.0 47,-0.2 47,-0.3 -0.748 31.9-129.5-100.9 152.6 6.7 72.1 21.7 39 56 Z A G > S+ 0 0 3 -2,-0.3 3,-1.7 1,-0.2 -1,-0.1 0.803 108.0 60.0 -63.9 -26.4 5.0 75.3 22.7 40 57 Z H G 3 S+ 0 0 11 1,-0.3 -1,-0.2 41,-0.1 200,-0.1 0.656 94.5 67.5 -83.9 1.4 7.2 77.4 20.3 41 58 Z b G < S+ 0 0 0 -3,-1.0 -1,-0.3 -15,-0.1 -2,-0.2 0.398 71.5 128.9 -90.8 -0.4 5.9 75.3 17.5 42 59 Z Y < + 0 0 124 -3,-1.7 2,-0.3 219,-0.1 -3,-0.0 -0.392 28.7 149.1 -62.0 126.1 2.3 76.8 17.9 43 60 Z K - 0 0 46 -2,-0.2 3,-0.4 0, 0.0 2,-0.2 -0.955 47.2-100.6-148.2 168.6 0.9 78.1 14.6 44 61 Z S S S+ 0 0 100 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.475 100.6 24.1 -81.8 151.6 -2.4 78.5 12.8 45 62 Z G S S+ 0 0 70 1,-0.2 2,-0.4 -2,-0.2 -1,-0.2 0.822 78.0 178.8 64.3 39.7 -3.3 76.0 10.2 46 63 Z I - 0 0 12 -3,-0.4 21,-1.9 21,-0.1 2,-0.5 -0.565 11.4-166.0 -73.0 131.5 -1.3 72.9 11.3 47 64 Z Q E -KN 19 66B 45 -28,-3.2 -28,-2.2 -2,-0.4 2,-0.6 -0.962 13.5-140.4-109.9 137.9 -1.5 69.8 9.4 48 65 Z V E -KN 18 65B 0 17,-3.1 17,-2.4 -2,-0.5 2,-0.6 -0.801 9.8-157.1 -97.4 125.1 -0.2 66.6 11.0 49 66 Z R E -KN 17 64B 47 -32,-2.8 -32,-2.3 -2,-0.6 3,-0.3 -0.943 13.2-172.3-107.6 117.9 1.7 64.2 8.8 50 67 Z L E + N 0 63B 2 13,-2.7 13,-1.4 -2,-0.6 -34,-0.1 -0.741 62.1 21.8-106.4 146.1 1.8 60.6 10.1 51 69 Z G S S+ 0 0 5 -36,-0.5 2,-0.3 -38,-0.4 10,-0.2 0.784 85.0 155.0 70.2 22.7 3.7 57.6 8.7 52 70 Z E + 0 0 10 -37,-0.4 -1,-0.2 -3,-0.3 -42,-0.2 -0.742 22.9 155.8 -80.0 155.3 6.3 59.8 6.8 53 71 Z D S S+ 0 0 17 1,-0.4 2,-0.6 -2,-0.3 -1,-0.1 0.453 81.7 32.6-123.4 -69.9 9.8 58.9 5.9 54 72 Z N S > S- 0 0 22 1,-0.2 3,-0.6 80,-0.1 -1,-0.4 -0.635 71.4-163.5 -85.4 115.0 10.6 61.2 3.0 55 73 Z I T 3 S+ 0 0 28 78,-2.3 -1,-0.2 -2,-0.6 79,-0.1 0.514 86.1 55.2 -80.3 -3.2 8.6 64.4 3.7 56 74 Z N T 3 S+ 0 0 112 77,-0.3 2,-0.4 1,-0.1 -1,-0.2 0.528 106.2 51.2-105.8 -16.3 9.0 65.5 0.1 57 75 Z V S < S- 0 0 66 -3,-0.6 2,-0.8 76,-0.2 -4,-0.3 -0.993 79.1-123.9-129.9 144.6 7.5 62.5 -1.6 58 76 Z V + 0 0 113 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.1 -0.689 30.0 174.2 -77.6 108.5 4.3 60.6 -1.1 59 77 Z E - 0 0 93 -2,-0.8 -1,-0.2 -5,-0.2 -7,-0.0 0.460 50.5-107.4 -99.3 -3.3 5.3 56.9 -0.4 60 78 Z G S S+ 0 0 64 0, 0.0 -2,-0.1 0, 0.0 -8,-0.1 0.557 101.7 86.4 91.7 5.5 1.8 55.6 0.4 61 79 Z N + 0 0 58 -10,-0.2 -9,-0.1 38,-0.0 38,-0.1 0.428 65.8 111.8-109.8 -1.6 2.1 55.1 4.1 62 80 Z E - 0 0 31 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.170 44.2-169.9 -68.3 158.0 1.1 58.7 5.0 63 81 Z Q E -N 50 0B 36 -13,-1.4 -13,-2.7 -15,-0.1 2,-0.6 -0.911 11.3-160.9-142.9 114.1 -2.1 59.9 6.8 64 82 Z F E +N 49 0B 80 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.983 17.9 171.9-100.0 120.2 -2.3 63.7 6.6 65 83 Z I E -N 48 0B 16 -17,-2.4 -17,-3.1 -2,-0.6 -2,-0.1 -0.998 27.1-128.8-133.0 124.6 -4.8 65.0 9.3 66 84 Z S E -N 47 0B 42 -2,-0.4 25,-3.9 -19,-0.3 2,-0.5 -0.425 28.1-110.9 -67.7 151.6 -5.5 68.6 10.3 67 85 Z A E -O 90 0B 24 -21,-1.9 23,-0.3 23,-0.3 -21,-0.1 -0.785 22.1-168.3 -75.8 144.0 -5.4 69.6 13.9 68 86 Z S E S+ 0 0 61 21,-2.0 2,-0.3 -2,-0.5 22,-0.2 0.784 74.1 14.8 -94.7 -31.6 -8.6 70.6 15.6 69 87 Z K E -O 89 0B 84 20,-1.2 20,-2.6 2,-0.0 2,-0.4 -0.987 56.4-162.5-143.7 153.4 -7.2 72.1 18.7 70 88 Z S E -O 88 0B 35 -2,-0.3 2,-0.6 18,-0.2 18,-0.2 -0.992 10.6-170.9-138.5 106.0 -3.7 73.2 19.8 71 89 Z I E -O 87 0B 39 16,-3.8 16,-2.9 -2,-0.4 2,-0.1 -0.880 3.8-164.6-113.1 101.8 -3.2 73.7 23.6 72 90 Z V E -O 86 0B 46 -2,-0.6 14,-0.2 14,-0.3 12,-0.1 -0.454 45.0 -86.1 -75.7 141.0 0.1 75.4 24.6 73 91 Z H > - 0 0 23 12,-2.2 3,-2.8 10,-0.3 -1,-0.1 -0.390 36.0-126.1 -62.2 134.9 0.9 74.9 28.3 74 92 Z P T 3 S+ 0 0 106 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.748 108.4 46.4 -56.2 -24.8 -0.9 77.6 30.4 75 93 Z S T 3 S+ 0 0 70 8,-0.1 -2,-0.1 2,-0.1 7,-0.1 0.314 76.4 141.2-105.1 20.2 2.3 78.6 31.9 76 94 Z Y < - 0 0 52 -3,-2.8 2,-0.5 9,-0.1 7,-0.2 -0.300 36.8-155.4 -61.8 130.7 4.6 78.7 28.9 77 95 Z N B >> -P 82 0C 65 5,-2.2 4,-2.8 1,-0.1 5,-0.6 -0.951 5.3-159.9-104.8 124.7 7.1 81.6 29.1 78 96 Z S T 45S+ 0 0 64 -2,-0.5 185,-0.4 1,-0.2 -1,-0.1 0.482 90.9 46.5 -87.9 -1.8 8.3 82.8 25.7 79 97 Z N T 45S+ 0 0 113 183,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.883 123.0 31.6 -99.0 -41.3 11.3 84.5 27.1 80 98 Z T T 45S- 0 0 65 2,-0.1 -2,-0.2 1,-0.0 77,-0.1 0.627 92.9-136.8 -91.4 -19.1 12.5 81.7 29.4 81 99 Z L T ><5 + 0 0 2 -4,-2.8 3,-0.6 1,-0.3 2,-0.2 0.630 49.7 155.1 72.7 16.5 11.3 78.9 27.3 82 100 Z N B 3 < +P 77 0C 31 -5,-0.6 -5,-2.2 1,-0.2 -1,-0.3 -0.546 60.2 18.1 -81.8 139.3 10.0 77.3 30.5 83 101 Z N T 3 S+ 0 0 25 -7,-0.2 2,-1.8 -2,-0.2 -10,-0.3 0.899 76.9 177.1 74.5 40.9 7.2 74.9 30.2 84 102 Z D < + 0 0 1 -3,-0.6 2,-0.3 75,-0.2 123,-0.2 -0.585 31.6 118.1 -84.6 72.6 7.7 74.4 26.5 85 103 Z I + 0 0 0 -2,-1.8 -12,-2.2 -47,-0.3 2,-0.4 -0.988 34.5 178.4-142.2 135.3 5.0 71.8 25.8 86 104 Z M E -MO 37 72B 0 -49,-2.2 -49,-2.7 -2,-0.3 2,-0.4 -0.994 15.1-147.0-138.9 148.4 1.9 71.8 23.6 87 105 Z L E -MO 36 71B 0 -16,-2.9 -16,-3.8 -2,-0.4 2,-0.5 -0.892 10.1-163.8-117.8 146.3 -0.8 69.3 22.8 88 106 Z I E -MO 35 70B 0 -53,-2.5 -53,-1.9 -2,-0.4 2,-0.4 -0.975 7.9-151.0-129.4 124.7 -2.6 69.0 19.5 89 107 Z K E -MO 34 69B 37 -20,-2.6 -21,-2.0 -2,-0.5 -20,-1.2 -0.772 22.0-127.3 -97.2 131.7 -5.8 67.1 18.9 90 108 Z L E - 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