==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE(ZYMOGEN) 16-JAN-87 2CGA . COMPND 2 MOLECULE: CHYMOTRYPSINOGEN A; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR D.WANG,W.BODE,R.HUBER . 490 2 10 10 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20495.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 324 66.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 1.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 146 29.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 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 . 49 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 62 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 29 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 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 0 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 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 5 3 7 6 4 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 2 0 2 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 1 A a 0 0 15 0, 0.0 120,-0.2 0, 0.0 121,-0.1 0.000 360.0 360.0 360.0 179.4 -10.0 57.2 41.3 2 2 A G + 0 0 0 118,-2.2 205,-2.7 204,-0.2 119,-0.1 0.571 360.0 101.2 64.7 -5.1 -9.8 60.7 43.1 3 3 A V - 0 0 65 117,-0.4 2,-0.2 203,-0.2 -1,-0.1 -0.809 60.7-153.4-122.9 96.3 -8.1 59.3 46.2 4 4 A P - 0 0 10 0, 0.0 112,-0.1 0, 0.0 113,-0.1 -0.418 16.3-142.7 -71.5 134.4 -4.3 59.7 46.5 5 5 A A S S+ 0 0 44 111,-0.3 2,-0.7 -2,-0.2 112,-0.1 0.788 99.8 56.3 -55.1 -34.2 -2.1 57.3 48.5 6 6 A I S S- 0 0 37 110,-0.4 -1,-0.2 19,-0.4 17,-0.1 -0.933 95.2-134.0-113.2 99.9 -0.1 60.4 49.4 7 7 A Q - 0 0 134 -2,-0.7 2,-0.1 1,-0.1 20,-0.1 -0.422 18.2-120.1 -61.1 121.4 -2.4 62.9 51.0 8 8 A P - 0 0 30 0, 0.0 2,-0.6 0, 0.0 -1,-0.1 -0.468 17.4-146.9 -60.4 139.8 -2.1 66.6 49.8 9 9 A V - 0 0 91 -2,-0.1 2,-0.6 2,-0.0 14,-0.2 -0.944 17.9-176.9-106.9 115.2 -1.1 69.3 52.4 10 10 A L + 0 0 67 -2,-0.6 2,-0.2 12,-0.1 12,-0.0 -0.963 6.3 172.7-117.8 111.9 -2.8 72.7 51.7 11 11 A S > - 0 0 55 -2,-0.6 3,-1.8 0, 0.0 4,-0.2 -0.426 51.2 -83.0-103.7-178.2 -1.9 75.6 53.9 12 12 A G G > S+ 0 0 50 1,-0.3 3,-2.2 2,-0.2 4,-0.2 0.765 119.3 70.0 -57.2 -32.5 -2.8 79.3 53.7 13 13 A L G > S+ 0 0 104 1,-0.3 3,-0.6 2,-0.2 6,-0.3 0.634 87.1 67.0 -61.3 -17.7 0.1 80.1 51.3 14 14 A S G < S+ 0 0 2 -3,-1.8 145,-1.7 1,-0.2 -1,-0.3 0.643 97.2 58.6 -73.5 -12.6 -1.8 78.2 48.7 15 15 A R G < S+ 0 0 170 -3,-2.2 2,-0.3 -4,-0.2 -2,-0.2 0.484 103.2 51.8 -96.1 -3.7 -4.3 81.1 49.1 16 16 A I S X S- 0 0 81 -3,-0.6 3,-2.6 -4,-0.2 172,-0.3 -0.895 101.8 -14.0-131.1 171.1 -2.0 84.1 48.2 17 17 A V B 3 S-a 188 0A 96 170,-1.4 172,-2.6 -2,-0.3 170,-0.0 -0.388 127.2 -22.2 49.8-106.5 0.5 85.5 45.6 18 18 A N T 3 S- 0 0 49 1,-0.4 -1,-0.3 170,-0.2 170,-0.1 -0.139 96.6-111.1-122.2 26.8 1.4 82.5 43.4 19 19 A G < - 0 0 19 -3,-2.6 -1,-0.4 -6,-0.3 2,-0.3 -0.355 38.7 -79.4 83.4-161.1 0.5 79.5 45.7 20 20 A E E -B 157 0B 32 137,-2.5 137,-3.5 -6,-0.1 2,-0.4 -0.901 43.4 -80.8-142.0 163.3 2.9 76.9 47.4 21 21 A E E -B 156 0B 85 -2,-0.3 135,-0.2 135,-0.3 2,-0.1 -0.605 46.0-128.2 -66.6 139.0 4.9 73.9 46.6 22 22 A A - 0 0 5 133,-2.1 133,-0.1 -2,-0.4 -12,-0.1 -0.360 26.9-100.3 -72.2 159.1 3.0 70.6 46.7 23 23 A V > - 0 0 54 -14,-0.2 3,-1.6 1,-0.1 4,-0.2 -0.572 54.5 -96.1 -78.0 128.1 4.1 67.6 48.7 24 24 A P T 3 S+ 0 0 72 0, 0.0 -1,-0.1 0, 0.0 47,-0.1 -0.348 104.9 11.3 -54.6 132.5 5.8 65.2 46.3 25 25 A G T 3 S+ 0 0 21 45,-0.2 -19,-0.4 2,-0.1 -20,-0.1 0.522 94.6 112.8 93.2 -19.8 3.5 62.4 44.9 26 26 A S S < S+ 0 0 1 -3,-1.6 3,-0.1 1,-0.2 -1,-0.1 0.575 73.4 47.5 -76.6 -11.5 0.4 64.0 46.3 27 27 A W S > S+ 0 0 8 -4,-0.2 3,-1.4 90,-0.1 -1,-0.2 -0.729 72.5 172.1-119.7 71.7 -1.2 64.9 43.0 28 28 A P T 3 + 0 0 4 0, 0.0 91,-1.2 0, 0.0 41,-0.2 0.643 67.9 59.2 -69.8 -13.3 -0.7 61.5 41.3 29 29 A W T 3 S+ 0 0 0 89,-0.2 17,-1.9 91,-0.1 2,-0.2 0.679 79.1 112.4 -84.7 -16.5 -2.7 62.2 38.1 30 30 A Q E < +J 45 0C 6 -3,-1.4 39,-0.7 15,-0.2 40,-0.4 -0.372 44.2 177.2 -59.2 123.8 -0.6 65.1 37.1 31 31 A V E -JK 44 68C 0 13,-2.4 13,-1.4 -2,-0.2 2,-0.4 -0.858 22.5-135.1-124.9 162.5 1.5 64.6 33.9 32 32 A S E -JK 43 67C 0 35,-2.1 35,-3.7 -2,-0.3 2,-0.5 -0.946 12.0-144.6-117.7 137.7 3.8 66.6 31.8 33 33 A L E +JK 42 66C 1 9,-2.5 8,-2.1 -2,-0.4 9,-1.3 -0.891 25.8 172.6-100.8 126.4 3.8 66.7 28.0 34 34 A Q E -JK 40 65C 34 31,-2.6 31,-2.7 -2,-0.5 6,-0.2 -0.891 24.9-119.7-127.6 157.0 7.1 67.0 26.4 35 35 A D > - 0 0 38 4,-1.1 3,-1.8 -2,-0.3 29,-0.1 -0.367 43.7 -83.0 -86.9 179.3 8.3 66.9 22.8 36 36 A K T 3 S+ 0 0 171 1,-0.3 -1,-0.0 2,-0.1 28,-0.0 0.868 132.1 43.2 -41.9 -46.2 10.8 64.6 21.0 37 37 A T T 3 S- 0 0 113 2,-0.1 -1,-0.3 1,-0.0 27,-0.0 0.444 123.4-101.1 -87.7 -5.1 13.7 66.7 22.3 38 38 A G < + 0 0 39 -3,-1.8 2,-0.5 1,-0.2 -2,-0.1 0.607 64.8 150.8 92.9 21.2 12.4 67.1 25.9 39 39 A F - 0 0 143 1,-0.0 -4,-1.1 2,-0.0 2,-0.8 -0.691 45.3-132.1 -80.5 115.7 10.8 70.7 26.1 40 40 A H E +J 34 0C 27 -2,-0.5 -6,-0.3 -6,-0.2 3,-0.1 -0.576 42.7 156.2 -71.3 102.6 8.0 70.7 28.6 41 41 A F E + 0 0 55 -8,-2.1 2,-0.3 -2,-0.8 154,-0.2 0.600 54.0 10.8-104.3 -21.9 5.1 72.4 26.7 42 42 A b E -J 33 0C 5 -9,-1.3 -9,-2.5 152,-0.1 -1,-0.2 -0.980 59.1-128.9-152.4 161.6 1.8 71.3 28.3 43 43 A G E +J 32 0C 0 152,-3.4 12,-0.4 -2,-0.3 2,-0.3 -0.622 24.3 177.1-107.4 178.3 0.2 69.6 31.2 44 44 A G E -J 31 0C 0 -13,-1.4 -13,-2.4 -2,-0.2 2,-0.4 -0.945 22.3-122.6-164.4 170.9 -2.4 66.7 31.4 45 45 A S E -JL 30 53C 1 8,-2.4 8,-2.5 -2,-0.3 2,-0.4 -0.986 20.5-127.9-124.3 139.3 -4.3 64.4 33.8 46 46 A L E + L 0 52C 0 -17,-1.9 75,-2.5 -2,-0.4 6,-0.2 -0.747 23.2 176.3 -78.4 132.9 -4.5 60.5 33.9 47 47 A I E S- 0 0 3 4,-2.1 2,-0.2 -2,-0.4 5,-0.2 0.580 73.3 -19.9-110.8 -15.1 -8.0 59.3 33.8 48 48 A N E > S- L 0 51C 29 3,-1.3 3,-0.5 71,-0.1 -1,-0.4 -0.891 84.5 -75.4-173.0-177.2 -6.8 55.7 33.7 49 49 A E T 3 S+ 0 0 58 -2,-0.2 63,-3.4 1,-0.2 3,-0.1 0.685 128.0 36.4 -64.6 -15.2 -3.7 53.7 32.8 50 50 A N T 3 S+ 0 0 54 61,-0.2 58,-2.6 1,-0.1 2,-0.4 0.372 109.7 60.4-110.6 -14.1 -4.4 54.1 29.0 51 51 A W E < -LM 48 107C 10 -3,-0.5 -4,-2.1 56,-0.2 -3,-1.3 -0.997 49.1-169.9-135.0 138.7 -5.7 57.6 28.7 52 52 A V E -LM 46 106C 0 54,-1.9 54,-2.7 -2,-0.4 2,-0.5 -0.943 13.8-147.8-122.7 138.5 -4.7 61.3 29.3 53 53 A V E +LM 45 105C 5 -8,-2.5 -8,-2.4 -2,-0.3 2,-0.2 -0.930 32.4 145.9-106.0 136.3 -6.9 64.4 29.1 54 54 A T E - M 0 104C 0 50,-2.4 50,-2.5 -2,-0.5 2,-0.4 -0.747 49.4 -67.3-151.4-176.4 -5.4 67.7 28.0 55 55 A A > - 0 0 0 -12,-0.4 3,-1.3 48,-0.3 5,-0.4 -0.735 28.1-139.1 -85.5 135.5 -6.3 70.9 26.1 56 56 A A G > S+ 0 0 6 -2,-0.4 3,-1.3 1,-0.2 -1,-0.1 0.828 103.2 63.0 -57.7 -38.4 -6.9 70.9 22.3 57 57 A H G 3 S+ 0 0 61 1,-0.2 -1,-0.2 42,-0.1 138,-0.0 0.684 83.6 81.4 -67.8 -5.3 -5.0 74.2 21.9 58 58 A b G < S- 0 0 16 -3,-1.3 -1,-0.2 1,-0.1 -2,-0.2 0.855 89.6-145.3 -69.3 -20.6 -1.9 72.2 23.1 59 59 A G < - 0 0 53 -3,-1.3 -3,-0.1 -4,-0.3 -2,-0.1 0.748 24.5-171.6 63.0 32.5 -1.5 70.8 19.6 60 60 A V - 0 0 17 -5,-0.4 2,-0.3 2,-0.1 -1,-0.1 -0.065 5.5-171.8 -53.4 137.7 -0.2 67.4 20.8 61 61 A T > - 0 0 65 26,-0.1 3,-1.6 27,-0.0 24,-0.1 -0.904 41.2-100.7-124.4 166.8 1.1 64.9 18.2 62 62 A T T 3 S+ 0 0 84 -2,-0.3 23,-0.4 1,-0.3 -2,-0.1 0.546 117.1 67.6 -73.2 6.5 2.2 61.3 18.4 63 63 A S T 3 S+ 0 0 69 21,-0.1 -1,-0.3 2,-0.1 -3,-0.0 0.783 83.0 91.3 -81.7 -34.8 5.8 62.4 18.6 64 64 A D S < S- 0 0 16 -3,-1.6 21,-0.5 -29,-0.1 2,-0.3 -0.217 70.8-137.0 -61.3 155.0 5.3 64.0 22.0 65 65 A V E -K 34 0C 29 -31,-2.7 -31,-2.6 19,-0.1 2,-0.6 -0.893 4.4-135.3-114.3 150.9 6.0 62.0 25.2 66 66 A V E -KN 33 83C 0 17,-2.9 17,-3.5 -2,-0.3 2,-0.5 -0.924 16.7-158.2-105.0 121.3 3.9 61.8 28.4 67 67 A V E -KN 32 82C 2 -35,-3.7 -35,-2.1 -2,-0.6 2,-0.4 -0.850 11.5-174.2-103.0 124.8 5.8 62.0 31.7 68 68 A A E +KN 31 81C 0 13,-2.7 13,-2.9 -2,-0.5 -37,-0.1 -0.949 58.5 28.2-120.3 145.9 4.2 60.6 34.9 69 69 A G S S+ 0 0 19 -39,-0.7 2,-0.2 -2,-0.4 -1,-0.1 0.539 80.6 148.9 86.0 19.7 5.3 60.6 38.6 70 70 A E + 0 0 26 -40,-0.4 -1,-0.3 -3,-0.2 -45,-0.2 -0.486 18.6 156.4 -84.5 145.3 7.3 63.8 38.3 71 71 A F S S+ 0 0 19 1,-0.3 2,-0.7 -2,-0.2 84,-0.6 0.518 72.0 29.0-122.1 -61.7 7.8 66.4 41.0 72 72 A D B > -P 154 0D 24 82,-0.2 3,-1.6 1,-0.1 -1,-0.3 -0.930 61.0-159.9-107.2 113.9 11.0 68.4 40.4 73 73 A Q T 3 S+ 0 0 52 80,-2.3 -1,-0.1 -2,-0.7 81,-0.1 0.766 90.5 63.5 -60.7 -28.3 11.9 68.7 36.8 74 74 A G T 3 S+ 0 0 55 79,-0.3 2,-0.5 -3,-0.1 -1,-0.3 0.316 87.2 91.4 -81.0 5.2 15.4 69.5 37.8 75 75 A S < - 0 0 37 -3,-1.6 3,-0.4 1,-0.1 -4,-0.1 -0.949 45.6-178.1-109.9 129.5 15.9 66.1 39.4 76 76 A S S S+ 0 0 132 -2,-0.5 -1,-0.1 1,-0.2 -3,-0.1 0.173 79.4 76.8 -98.0 7.9 17.3 63.0 37.5 77 77 A S + 0 0 108 2,-0.1 2,-0.4 0, 0.0 -1,-0.2 0.117 69.8 106.6-104.0 14.5 16.9 61.0 40.6 78 78 A E S S- 0 0 48 -3,-0.4 2,-1.4 -6,-0.1 -8,-0.1 -0.828 70.8-131.4-100.2 137.2 13.1 60.6 40.3 79 79 A K + 0 0 202 -2,-0.4 2,-0.2 -10,-0.1 -2,-0.1 -0.750 48.4 160.9 -83.5 82.4 11.6 57.3 39.3 80 80 A I - 0 0 50 -2,-1.4 2,-0.5 -10,-0.0 -11,-0.2 -0.653 37.5-125.4 -99.8 163.5 9.2 58.7 36.6 81 81 A Q E -N 68 0C 43 -13,-2.9 -13,-2.7 -2,-0.2 2,-0.6 -0.978 13.0-157.8-112.5 121.2 7.4 57.0 33.7 82 82 A K E -N 67 0C 147 -2,-0.5 2,-0.4 -15,-0.2 -15,-0.2 -0.938 20.1-165.0-104.8 114.5 7.9 58.3 30.1 83 83 A L E -N 66 0C 7 -17,-3.5 -17,-2.9 -2,-0.6 2,-0.2 -0.844 11.7-136.3-111.9 136.0 5.0 57.1 28.1 84 84 A K - 0 0 135 -2,-0.4 25,-1.8 -19,-0.2 26,-1.2 -0.564 20.5-123.0 -93.0 153.8 4.5 57.0 24.4 85 85 A I E -O 108 0C 9 -21,-0.5 23,-0.3 -23,-0.4 3,-0.1 -0.922 20.1-175.0-101.9 127.5 1.4 58.1 22.6 86 86 A A E S- 0 0 45 21,-2.5 2,-0.3 -2,-0.5 22,-0.2 0.943 70.6 -7.4 -77.3 -63.0 -0.7 55.8 20.2 87 87 A K E -O 107 0C 106 20,-1.1 20,-2.8 -26,-0.1 2,-0.4 -0.994 58.1-139.4-137.0 158.2 -3.4 58.2 18.9 88 88 A V E -O 106 0C 36 -2,-0.3 2,-0.5 18,-0.2 18,-0.2 -0.878 12.5-165.8-122.8 123.4 -4.5 61.7 19.5 89 89 A F E -O 105 0C 28 16,-3.1 16,-2.5 -2,-0.4 2,-0.2 -0.844 4.5-170.3-115.7 90.7 -8.3 62.6 19.6 90 90 A K E -O 104 0C 125 -2,-0.5 14,-0.2 14,-0.2 2,-0.2 -0.576 35.0-105.1 -72.1 144.5 -9.1 66.3 19.4 91 91 A N > - 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