==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE ZYMOGEN (SERINE PROTEINASE) 01-MAR-75 1CHG . COMPND 2 MOLECULE: CHYMOTRYPSINOGEN A; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR S.T.FREER,J.KRAUT,J.D.ROBERTUS,H.T.WRIGHT,N.H.XUONG . 225 4 5 3 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9941.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 140 62.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 71 31.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 1.3 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 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 13 5.8 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 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 0 0 RESIDUES PER ALPHA HELIX . 2 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 3 0 4 3 2 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 1 0 1 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 0 103 0, 0.0 113,-0.2 0, 0.0 114,-0.2 0.000 360.0 360.0 360.0-179.2 1.7 31.6 3.9 2 2 A G + 0 0 1 111,-3.0 188,-0.5 1,-0.1 112,-0.1 0.429 360.0 115.2 65.3 -7.6 3.2 33.1 6.9 3 3 A V - 0 0 111 110,-0.2 -1,-0.1 186,-0.1 186,-0.1 -0.676 58.0-155.9-102.6 77.1 0.2 35.3 7.4 4 4 A P - 0 0 17 0, 0.0 105,-0.1 0, 0.0 106,-0.1 -0.166 16.9-137.8 -56.3 146.2 -1.0 33.9 10.7 5 5 A A S S+ 0 0 58 104,-0.4 2,-0.4 103,-0.2 105,-0.1 0.912 94.7 41.0 -79.4 -37.0 -4.6 34.2 11.8 6 6 A I S S- 0 0 49 103,-0.5 17,-0.0 19,-0.3 -1,-0.0 -0.871 97.6-119.8-115.0 132.7 -3.8 35.0 15.5 7 7 A Q - 0 0 137 -2,-0.4 19,-0.2 20,-0.1 20,-0.1 -0.643 12.1-111.9 -96.5 132.1 -0.9 37.4 15.9 8 8 A P - 0 0 17 0, 0.0 2,-0.6 0, 0.0 -1,-0.1 -0.420 27.3-152.5 -52.6 127.2 2.4 37.1 17.6 9 9 A V - 0 0 91 -2,-0.1 2,-0.6 2,-0.0 17,-0.0 -0.879 23.9-175.6-102.1 83.0 2.2 39.7 20.8 10 10 A L + 0 0 68 -2,-0.6 2,-0.1 2,-0.1 12,-0.1 -0.787 6.7 169.1-103.1 114.9 6.0 40.4 21.0 11 11 A S - 0 0 61 -2,-0.6 3,-0.4 3,-0.0 4,-0.3 -0.180 51.5 -74.8 -99.0-170.0 7.2 42.6 23.9 12 12 A G S >> S+ 0 0 57 1,-0.2 4,-1.2 2,-0.2 3,-0.7 0.659 119.6 70.3 -60.1 -35.4 10.3 43.6 25.6 13 13 A L G >4 S+ 0 0 101 1,-0.2 3,-0.9 2,-0.2 6,-0.3 0.904 92.6 68.4 -54.8 -45.0 10.9 40.3 27.4 14 14 A S G 34 S+ 0 0 2 -3,-0.4 128,-2.4 1,-0.3 -1,-0.2 0.854 98.2 47.0 -29.5 -67.4 11.7 39.2 23.8 15 15 A R G <4 S+ 0 0 32 -3,-0.7 -1,-0.3 -4,-0.3 -2,-0.2 0.860 112.5 66.9 -40.8 -41.3 14.6 41.2 23.8 16 16 A I S X< S- 0 0 84 -4,-1.2 3,-1.6 -3,-0.9 155,-0.2 -0.414 93.6 -45.3-103.6 161.2 15.7 39.8 27.1 17 17 A V B 3 S-a 171 0A 77 153,-0.7 155,-2.7 1,-0.2 3,-0.1 0.094 117.4 -10.2 32.8-114.1 16.9 36.7 28.9 18 18 A N T 3 S- 0 0 89 1,-0.3 -1,-0.2 153,-0.2 2,-0.2 0.234 103.6-142.5 -96.2 0.1 15.0 33.3 28.4 19 19 A G < - 0 0 15 -3,-1.6 -1,-0.3 -6,-0.3 2,-0.3 -0.464 23.1 -65.7 67.2-134.2 12.8 35.6 26.7 20 20 A E E -B 140 0B 19 120,-2.5 120,-5.0 -2,-0.2 2,-0.4 -0.956 36.1 -93.6-148.1 176.9 9.0 35.2 26.9 21 21 A E E -B 139 0B 92 118,-0.3 118,-0.2 -2,-0.3 -7,-0.1 -0.726 37.6-123.4 -96.9 132.9 5.9 33.2 26.1 22 22 A A - 0 0 14 116,-1.2 116,-0.1 -2,-0.4 -1,-0.1 -0.095 17.2-105.5 -76.5 174.9 3.5 33.5 23.3 23 23 A V > - 0 0 43 1,-0.1 3,-1.6 -16,-0.1 -1,-0.1 -0.898 56.9-107.9 -95.0 104.8 -0.0 34.0 22.2 24 24 A P T 3 S+ 0 0 110 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 0.068 109.9 34.2 -34.7 146.7 -1.1 30.6 21.2 25 25 A G T 3 S+ 0 0 12 85,-0.2 -19,-0.3 2,-0.1 -20,-0.1 0.140 94.1 118.2 74.7 -7.5 -1.6 30.2 17.4 26 26 A S S < S+ 0 0 1 -3,-1.6 -1,-0.0 1,-0.3 3,-0.0 0.845 80.7 21.2 -54.9 -57.9 1.2 32.6 17.7 27 27 A W S > S+ 0 0 10 -20,-0.1 3,-2.3 1,-0.1 -1,-0.3 -0.636 82.8 178.6-119.5 63.1 3.7 30.5 16.0 28 28 A P T 3 + 0 0 7 0, 0.0 84,-2.0 0, 0.0 -2,-0.1 0.351 68.9 55.9 -35.6 -17.4 1.3 28.4 14.2 29 29 A W T 3 S+ 0 0 1 82,-0.2 17,-1.8 -2,-0.1 2,-0.4 0.269 77.3 122.4-108.4 -6.4 3.7 26.0 12.2 30 30 A Q E < -J 45 0C 7 -3,-2.3 39,-0.7 15,-0.2 2,-0.3 -0.501 40.5-177.6 -58.8 130.7 5.4 24.9 15.3 31 31 A V E -JK 44 68C 0 13,-1.4 13,-1.3 -2,-0.4 2,-0.3 -0.874 18.4-145.1-129.6 155.7 5.3 21.2 15.7 32 32 A S E -JK 43 67C 19 35,-1.0 35,-1.5 11,-0.3 2,-0.7 -0.879 14.7-139.9-111.7 156.0 6.5 18.9 18.4 33 33 A L E -JK 42 66C 0 9,-2.5 8,-2.0 -2,-0.3 9,-0.9 -0.903 18.8-167.9-140.4 120.6 7.9 15.5 17.7 34 34 A Q E -JK 40 65C 30 31,-1.2 31,-2.9 -2,-0.7 6,-0.3 -0.704 15.2-129.8 -98.6 149.4 7.0 12.7 20.0 35 35 A D > - 0 0 51 4,-2.5 3,-1.4 -2,-0.3 30,-0.1 0.078 48.5 -73.7 -94.4-175.0 8.4 9.4 20.1 36 36 A K T 3 S+ 0 0 173 1,-0.2 -2,-0.1 2,-0.1 28,-0.0 0.880 135.6 42.6 -57.6 -31.0 6.4 6.0 20.1 37 37 A T T 3 S- 0 0 125 1,-0.0 -1,-0.2 2,-0.0 3,-0.1 -0.156 126.1 -90.5-105.5 26.5 5.4 6.8 23.7 38 38 A G S < S+ 0 0 40 -3,-1.4 2,-0.4 1,-0.3 -2,-0.1 0.778 78.2 143.4 73.6 43.1 4.5 10.7 23.7 39 39 A F - 0 0 112 -4,-0.1 -4,-2.5 2,-0.0 2,-0.5 -0.814 41.5-145.1-112.3 134.9 7.9 11.8 24.5 40 40 A H E +J 34 0C 59 -2,-0.4 -6,-0.2 -6,-0.3 3,-0.1 -0.905 34.8 151.6-111.4 131.3 9.0 14.9 22.8 41 41 A F E + 0 0 62 -8,-2.0 137,-0.3 -2,-0.5 2,-0.3 0.378 68.3 13.1-134.9 -25.1 12.5 15.4 21.7 42 42 A b E -J 33 0C 4 -9,-0.9 -9,-2.5 135,-0.1 -1,-0.4 -0.984 53.5-169.3-147.3 150.3 12.4 17.8 18.7 43 43 A G E +J 32 0C 0 135,-1.6 12,-0.3 -11,-0.3 2,-0.3 -0.330 15.3 173.8-136.6-146.0 9.9 19.9 17.3 44 44 A G E -J 31 0C 0 -13,-1.3 -13,-1.4 -2,-0.1 2,-0.3 -0.970 31.0 -68.1 168.9-179.4 10.1 21.8 13.6 45 45 A S E -JL 30 53C 0 8,-1.5 8,-1.7 134,-0.4 2,-0.4 -0.883 25.4-145.2-118.4 150.4 8.2 23.9 11.1 46 46 A L E + L 0 52C 1 -17,-1.8 68,-2.3 66,-0.3 6,-0.2 -0.813 19.4 170.1-104.4 139.9 5.0 23.2 8.7 47 47 A I S S+ 0 0 24 4,-1.2 2,-0.3 -2,-0.4 66,-0.2 0.419 74.3 10.2-122.8 -16.8 5.1 25.0 5.3 48 48 A N S S- 0 0 38 3,-0.9 -1,-0.3 64,-0.1 66,-0.1 -0.800 85.6 -92.6-156.9 176.5 2.1 22.9 4.2 49 49 A E S S+ 0 0 83 -2,-0.3 56,-3.3 1,-0.2 52,-0.1 0.633 121.9 34.9 -65.7 -26.3 -0.5 20.5 5.2 50 50 A N S S+ 0 0 56 54,-0.2 51,-1.4 1,-0.1 2,-0.3 0.645 106.3 65.8-112.5 -7.3 1.7 17.6 4.3 51 51 A W E - M 0 100C 15 49,-0.2 -4,-1.2 54,-0.0 -3,-0.9 -0.986 44.7-170.6-132.0 155.9 5.3 18.5 5.2 52 52 A V E -LM 46 99C 0 47,-0.7 47,-4.3 -2,-0.3 2,-0.5 -0.925 9.9-159.1-135.2 144.8 7.7 19.3 8.2 53 53 A V E +LM 45 98C 3 -8,-1.7 -8,-1.5 -2,-0.4 45,-0.2 -0.975 32.4 144.0-110.1 138.1 11.0 20.4 7.8 54 54 A T E - M 0 97C 0 43,-3.9 43,-1.5 -2,-0.5 125,-0.2 -0.815 50.8 -67.9-157.0-169.7 13.1 19.7 11.0 55 55 A A - 0 0 0 -12,-0.3 5,-0.4 -2,-0.2 41,-0.2 -0.420 26.0-137.0 -89.2 162.0 16.6 18.8 11.7 56 56 A A S > S+ 0 0 7 2,-0.2 3,-4.1 1,-0.2 -1,-0.1 0.894 101.9 64.5 -93.8 -32.0 18.3 15.5 10.9 57 57 A H T 3 S+ 0 0 70 1,-0.4 -1,-0.2 2,-0.1 140,-0.1 0.932 88.4 70.7 -55.1 -29.7 20.2 15.2 14.3 58 58 A b T 3 S- 0 0 11 1,-0.1 -1,-0.4 -15,-0.0 -2,-0.2 0.753 95.9-159.2 -56.8 -21.6 16.6 14.9 15.5 59 59 A G < - 0 0 59 -3,-4.1 -1,-0.1 1,-0.1 -3,-0.1 0.525 17.4-174.8 43.4 26.3 17.1 11.6 13.7 60 60 A V - 0 0 12 -5,-0.4 2,-0.2 1,-0.1 -1,-0.1 0.092 8.8-162.1 -36.7 134.1 13.6 11.1 13.4 61 61 A T > - 0 0 64 19,-0.0 3,-1.0 1,-0.0 17,-0.1 -0.666 38.0 -85.6-136.9 179.5 11.9 8.0 12.0 62 62 A T T 3 S+ 0 0 80 1,-0.3 16,-0.1 -2,-0.2 -2,-0.0 0.424 119.3 57.5 -84.9 13.3 8.7 6.8 10.6 63 63 A S T 3 S+ 0 0 55 14,-0.1 2,-0.3 2,-0.1 -1,-0.3 -0.089 82.1 101.6-123.0 40.0 7.2 6.0 14.0 64 64 A D < - 0 0 16 -3,-1.0 14,-1.2 -29,-0.1 2,-0.4 -0.750 68.2-130.6-107.5 151.7 7.5 9.5 15.4 65 65 A V E -KN 34 77C 23 -31,-2.9 -31,-1.2 -2,-0.3 2,-0.7 -0.859 3.0-132.2-120.2 144.2 4.3 11.6 15.5 66 66 A V E -KN 33 76C 0 10,-3.9 10,-3.5 -2,-0.4 2,-0.6 -0.922 23.1-164.0 -85.7 124.1 3.7 15.2 14.3 67 67 A V E -KN 32 75C 16 -35,-1.5 -35,-1.0 -2,-0.7 2,-0.5 -0.947 10.8-168.9-114.3 104.4 2.0 17.0 17.0 68 68 A A E KN 31 74C 1 6,-4.4 6,-2.3 -2,-0.6 -37,-0.1 -0.916 360.0 360.0-122.6 133.4 0.3 20.2 15.7 69 69 A G 0 0 47 -39,-0.7 4,-0.1 -2,-0.5 42,-0.1 -0.612 360.0 360.0 100.4 360.0 -1.2 23.0 17.4 70 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 71 78 A E 0 0 218 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 115.1 -7.4 18.1 22.0 72 79 A K + 0 0 155 2,-0.1 2,-0.3 38,-0.0 38,-0.1 0.220 360.0 112.8 -88.9 13.9 -7.5 21.0 19.5 73 80 A I - 0 0 74 -4,-0.1 2,-0.5 -6,-0.0 -4,-0.2 -0.624 62.9-145.8 -93.7 145.4 -4.4 19.0 18.3 74 81 A Q E -N 68 0C 39 -6,-2.3 -6,-4.4 -2,-0.3 2,-0.6 -0.910 6.0-167.0-106.7 123.4 -3.3 17.0 15.3 75 82 A K E -N 67 0C 121 -2,-0.5 2,-0.4 -8,-0.2 -8,-0.3 -0.994 18.5-167.5-105.8 121.9 -1.0 14.1 16.0 76 83 A L E -N 66 0C 7 -10,-3.5 -10,-3.9 -2,-0.6 2,-0.3 -0.967 10.6-139.7-121.3 128.2 0.1 13.4 12.4 77 84 A K E -N 65 0C 152 -2,-0.4 25,-2.1 -12,-0.2 2,-0.5 -0.592 24.1-105.8 -91.3 146.9 1.9 10.0 11.8 78 85 A I E +O 101 0C 8 -14,-1.2 23,-0.2 23,-0.3 3,-0.1 -0.538 30.3 177.6 -82.5 139.1 4.9 9.8 9.4 79 86 A A E S- 0 0 38 21,-3.0 2,-0.3 -2,-0.5 22,-0.2 0.937 70.7 -7.0 -98.4 -47.8 4.8 8.3 6.1 80 87 A K E -O 100 0C 118 20,-1.3 20,-3.2 -19,-0.1 2,-0.5 -0.919 60.0-139.3-149.8 161.0 8.3 8.8 4.8 81 88 A V E -O 99 0C 29 -2,-0.3 2,-0.5 18,-0.2 18,-0.2 -0.932 8.4-158.1-130.4 123.6 11.3 10.7 6.0 82 89 A F E +O 98 0C 22 16,-2.4 16,-3.2 -2,-0.5 2,-0.3 -0.984 19.1 169.3 -99.2 98.8 13.4 12.7 3.7 83 90 A K E -O 97 0C 131 -2,-0.5 2,-0.5 14,-0.3 14,-0.2 -0.809 28.7-124.9-110.2 159.0 16.8 13.2 5.1 84 91 A N > - 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