==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 28-APR-00 1EX3 . COMPND 2 MOLECULE: CHYMOTRYPSINOGEN A; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR P.E.PJURA,A.M.LENHOFF,S.A.LEONARD,A.G.GITTIS . 245 1 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10483.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 156 63.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 66 26.9 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 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 26 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 16 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 1 0 0 0 0 1 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 . 2 3 2 2 4 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 . 0 0 1 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 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 0 111 0, 0.0 120,-0.2 0, 0.0 121,-0.2 0.000 360.0 360.0 360.0 150.1 14.1 58.8 6.0 2 2 A G + 0 0 0 118,-3.1 205,-2.0 204,-0.1 119,-0.1 0.748 360.0 108.7 46.0 33.2 12.0 61.9 6.5 3 3 A V - 0 0 91 117,-0.4 -1,-0.1 203,-0.2 203,-0.1 -0.772 63.2-145.9-134.3 84.0 8.7 60.0 7.4 4 4 A P - 0 0 6 0, 0.0 3,-0.2 0, 0.0 113,-0.1 -0.064 16.0-135.7 -57.0 153.0 8.1 60.5 11.0 5 5 A A S S+ 0 0 57 111,-0.9 2,-0.5 1,-0.3 112,-0.1 0.713 107.0 42.7 -74.5 -23.2 6.6 57.9 13.2 6 6 A I S S- 0 0 43 19,-0.4 -1,-0.3 110,-0.4 17,-0.1 -0.920 94.8-137.5-124.2 93.9 4.5 60.7 14.6 7 7 A Q - 0 0 91 -2,-0.5 19,-0.1 -3,-0.2 20,-0.1 -0.414 24.9-116.8 -63.2 127.3 3.4 62.9 11.8 8 8 A P - 0 0 27 0, 0.0 2,-0.6 0, 0.0 -1,-0.1 -0.332 17.3-138.6 -66.0 145.6 3.7 66.5 12.8 9 9 A V - 0 0 94 -2,-0.1 2,-0.7 0, 0.0 14,-0.2 -0.915 18.7-170.2-105.9 115.2 0.6 68.9 13.1 10 10 A L - 0 0 65 -2,-0.6 12,-0.1 12,-0.1 11,-0.0 -0.853 2.5-173.8-118.4 108.5 1.1 72.3 11.7 11 11 A S > - 0 0 50 -2,-0.7 3,-0.6 1,-0.1 9,-0.1 -0.034 42.6-100.5 -81.5-178.3 -1.5 74.9 12.3 12 12 A G G > S+ 0 0 48 1,-0.3 3,-6.1 2,-0.2 4,-0.3 0.880 119.8 72.3 -75.8 -30.7 -1.5 78.4 10.8 13 13 A L G > S+ 0 0 109 1,-0.3 3,-1.4 2,-0.2 -1,-0.3 0.831 83.6 70.3 -53.1 -21.4 -0.1 79.7 14.0 14 14 A S G < S+ 0 0 2 -3,-0.6 145,-3.2 1,-0.2 -1,-0.3 0.717 94.5 58.2 -62.9 -17.5 2.9 77.9 12.7 15 15 A R G < S+ 0 0 141 -3,-6.1 2,-0.4 143,-0.2 -1,-0.2 0.373 98.9 63.6 -95.1 3.7 2.9 80.8 10.1 16 16 A I S < S- 0 0 80 -3,-1.4 2,-0.8 -4,-0.3 172,-0.3 -0.973 98.0 -30.5-144.1 144.8 3.1 83.8 12.3 17 17 A V B S-a 188 0A 82 170,-0.7 172,-5.5 -2,-0.4 171,-0.1 -0.550 127.2 -7.4 69.3-107.7 5.3 85.6 14.8 18 18 A N S S- 0 0 50 -2,-0.8 -1,-0.2 1,-0.4 139,-0.1 -0.144 97.1-123.4-113.8 34.9 7.2 83.1 16.6 19 19 A G - 0 0 16 -3,-0.2 -1,-0.4 -6,-0.1 2,-0.3 -0.077 34.5 -81.4 57.9-158.4 5.6 79.9 15.3 20 20 A E E -B 157 0B 33 137,-2.0 137,-3.6 -6,-0.2 -3,-0.0 -0.967 41.3 -80.6-145.7 159.5 4.0 77.2 17.5 21 21 A E E -B 156 0B 79 -2,-0.3 2,-0.3 135,-0.3 135,-0.3 -0.054 46.5-126.4 -53.0 159.9 4.8 74.2 19.6 22 22 A A - 0 0 3 133,-2.0 -1,-0.1 49,-0.1 -12,-0.1 -0.780 23.4 -98.9-115.0 152.3 5.4 70.9 18.0 23 23 A V > - 0 0 47 -2,-0.3 3,-3.6 -14,-0.2 4,-0.2 -0.570 57.4 -98.4 -69.2 129.6 3.8 67.5 18.5 24 24 A P T 3 S+ 0 0 64 0, 0.0 -1,-0.1 0, 0.0 47,-0.1 -0.329 110.5 10.5 -57.4 118.8 6.3 65.8 20.7 25 25 A G T 3 S+ 0 0 15 45,-0.3 -19,-0.4 2,-0.2 -20,-0.2 0.352 88.6 127.9 89.4 -5.1 8.4 63.5 18.6 26 26 A S S < S+ 0 0 0 -3,-3.6 -20,-0.1 1,-0.2 -3,-0.0 0.727 76.9 39.1 -52.6 -23.3 6.9 65.2 15.5 27 27 A W > + 0 0 8 -4,-0.2 3,-0.6 90,-0.1 -1,-0.2 -0.852 67.7 169.2-132.7 90.0 10.6 65.8 14.3 28 28 A P T 3 S+ 0 0 2 0, 0.0 41,-0.4 0, 0.0 91,-0.4 0.778 71.3 60.8 -81.5 -31.3 12.9 62.9 15.0 29 29 A W T 3 S+ 0 0 0 89,-0.2 17,-2.7 91,-0.1 2,-0.6 0.481 85.1 112.7 -72.3 1.1 16.1 63.7 13.0 30 30 A Q E < +G 45 0C 5 -3,-0.6 40,-0.4 15,-0.2 39,-0.3 -0.711 45.5 170.9 -85.9 117.6 16.1 66.7 15.3 31 31 A V E -G 44 0C 1 13,-2.2 13,-2.9 -2,-0.6 2,-0.3 -0.804 24.7-138.3-123.9 163.5 19.0 66.8 17.9 32 32 A S E -GH 43 67C 0 35,-2.1 35,-5.2 -2,-0.3 2,-0.5 -0.890 12.3-139.0-123.3 144.5 20.6 69.1 20.3 33 33 A L E -GH 42 66C 0 9,-1.6 8,-3.1 -2,-0.3 9,-1.4 -0.924 22.0-176.2-103.6 126.0 24.2 69.7 21.0 34 34 A Q E -GH 40 65C 38 31,-2.8 31,-2.4 -2,-0.5 6,-0.2 -0.904 15.3-137.4-121.1 143.7 25.2 70.0 24.6 35 35 A D - 0 0 36 4,-1.1 29,-0.1 -2,-0.4 -1,-0.0 -0.263 39.2 -84.3 -85.0-166.3 28.6 70.8 25.9 36 36 A K S S+ 0 0 169 1,-0.3 -1,-0.1 2,-0.2 28,-0.0 0.995 134.5 46.8 -56.9 -69.7 30.4 69.3 28.9 37 37 A T S S- 0 0 117 1,-0.1 -1,-0.3 2,-0.1 27,-0.0 0.733 126.1-113.1 -47.2 -19.6 28.8 71.5 31.4 38 38 A G + 0 0 34 1,-0.2 2,-0.7 27,-0.0 -2,-0.2 0.832 56.0 163.7 88.1 42.5 25.7 70.5 29.4 39 39 A F - 0 0 130 1,-0.0 -4,-1.1 2,-0.0 2,-0.6 -0.821 40.7-130.0 -96.1 115.2 24.7 73.7 27.8 40 40 A H E +G 34 0C 28 -2,-0.7 -6,-0.3 -6,-0.2 3,-0.1 -0.550 48.1 154.5 -63.8 111.3 22.4 73.1 24.9 41 41 A F E + 0 0 51 -8,-3.1 2,-0.3 -2,-0.6 154,-0.2 0.505 46.8 23.8-121.9 -16.7 24.2 75.2 22.4 42 42 A b E -G 33 0C 4 -9,-1.4 -9,-1.6 -3,-0.1 2,-0.4 -0.941 60.9-126.8-144.2 177.1 23.4 74.0 19.0 43 43 A G E +G 32 0C 0 152,-4.3 12,-0.5 -2,-0.3 2,-0.3 -0.930 27.9 167.5-127.1 155.1 21.0 72.2 16.8 44 44 A G E -G 31 0C 0 -13,-2.9 -13,-2.2 -2,-0.4 2,-0.3 -0.891 25.1-121.9-152.4-179.3 21.3 69.3 14.4 45 45 A S E -GI 30 53C 2 8,-1.3 8,-2.0 -2,-0.3 2,-0.6 -0.990 18.7-131.6-137.1 128.5 19.8 66.6 12.2 46 46 A L E + I 0 52C 2 -17,-2.7 75,-2.4 73,-0.4 6,-0.2 -0.643 27.3 168.8 -77.2 116.3 20.1 62.8 12.1 47 47 A I S S- 0 0 21 4,-1.5 2,-0.3 -2,-0.6 -1,-0.2 0.463 77.0 -10.2-101.3 -8.9 20.7 61.9 8.6 48 48 A N S S- 0 0 42 3,-1.3 -1,-0.2 71,-0.1 64,-0.1 -0.933 78.9 -92.7-166.8-174.4 21.5 58.5 9.9 49 49 A E S S+ 0 0 83 -2,-0.3 63,-2.2 1,-0.2 3,-0.1 0.606 125.2 38.7 -91.9 -0.0 22.1 56.7 13.1 50 50 A N S S+ 0 0 54 61,-0.2 58,-2.0 1,-0.1 2,-0.4 0.481 112.8 59.4-117.5 -11.5 25.8 57.3 12.8 51 51 A W E - J 0 107C 13 56,-0.2 -4,-1.5 61,-0.1 -3,-1.3 -0.942 51.8-165.6-134.3 154.0 25.8 60.7 11.5 52 52 A V E -IJ 46 106C 0 54,-1.5 54,-1.5 -2,-0.4 -6,-0.2 -0.963 13.4-146.0-134.4 118.8 24.8 64.3 12.2 53 53 A V E +IJ 45 105C 4 -8,-2.0 -8,-1.3 -2,-0.4 2,-0.3 -0.412 33.0 160.4 -76.0 146.6 24.6 67.3 10.0 54 54 A T E - J 0 104C 0 50,-0.9 50,-3.1 -10,-0.2 2,-0.3 -0.974 42.6 -83.0-162.2 169.3 25.3 70.6 11.5 55 55 A A E > - J 0 103C 0 -12,-0.5 3,-1.5 -2,-0.3 5,-0.4 -0.645 32.9-138.1 -82.4 134.5 26.3 74.2 11.1 56 56 A A G > S+ 0 0 7 46,-1.2 3,-2.7 -2,-0.3 4,-0.3 0.947 99.1 59.4 -55.6 -51.5 30.0 74.8 10.8 57 57 A H G 3 S+ 0 0 57 1,-0.3 -1,-0.3 2,-0.1 -2,-0.0 0.236 80.2 83.7 -66.5 13.1 30.0 77.7 13.0 58 58 A b G < S- 0 0 16 -3,-1.5 -1,-0.3 -2,-0.2 -2,-0.2 0.594 85.2-151.4 -89.2 -9.0 28.7 75.8 15.8 59 59 A G < - 0 0 57 -3,-2.7 2,-0.2 1,-0.2 -2,-0.1 0.828 23.9-175.2 43.6 45.9 32.3 74.9 16.2 60 60 A V - 0 0 9 -5,-0.4 2,-0.4 -4,-0.3 -1,-0.2 -0.425 4.4-171.3 -73.8 142.7 31.4 71.7 17.8 61 61 A T > - 0 0 71 -2,-0.2 3,-4.1 -3,-0.1 24,-0.1 -0.922 43.7 -92.3-134.2 167.2 33.9 69.4 19.1 62 62 A T T 3 S+ 0 0 84 -2,-0.4 23,-0.2 1,-0.3 -2,-0.1 0.463 117.1 70.7 -53.3 3.6 34.3 66.1 20.5 63 63 A S T 3 S+ 0 0 59 21,-0.1 -1,-0.3 2,-0.1 -3,-0.1 0.785 88.2 75.2 -90.4 -27.4 33.7 67.6 23.8 64 64 A D S < S- 0 0 16 -3,-4.1 21,-0.5 -29,-0.1 2,-0.3 -0.152 72.7-142.7 -74.0 175.4 30.1 68.2 23.1 65 65 A V E -HK 34 84C 19 -31,-2.4 -31,-2.8 19,-0.1 2,-0.6 -0.989 12.3-120.1-143.0 145.7 27.5 65.5 23.1 66 66 A V E -HK 33 83C 1 17,-3.4 17,-5.4 -2,-0.3 2,-0.4 -0.793 21.6-153.5 -93.9 125.7 24.5 65.0 21.0 67 67 A V E -HK 32 82C 0 -35,-5.2 -35,-2.1 -2,-0.6 2,-0.3 -0.738 16.8-172.5 -99.9 141.6 21.2 64.9 22.5 68 68 A A E + K 0 81C 0 13,-2.7 13,-0.7 -2,-0.4 -37,-0.1 -0.867 52.6 21.0-131.4 163.6 18.4 63.0 21.0 69 69 A G S S+ 0 0 16 -41,-0.4 10,-0.3 -39,-0.3 2,-0.2 0.831 82.3 149.3 50.1 41.8 14.8 62.3 21.2 70 70 A E + 0 0 24 -40,-0.4 -45,-0.3 -3,-0.2 -1,-0.2 -0.600 22.9 162.4 -99.1 162.5 14.2 65.4 23.2 71 71 A F S S+ 0 0 18 1,-0.2 84,-2.2 -2,-0.2 2,-0.8 0.431 71.0 35.1-142.4 -53.8 11.2 67.6 23.3 72 72 A D B > -M 154 0D 29 82,-0.2 3,-0.9 1,-0.1 82,-0.3 -0.890 64.9-155.2-115.4 108.2 11.2 69.7 26.2 73 73 A Q T 3 S+ 0 0 54 80,-2.4 -1,-0.1 -2,-0.8 81,-0.1 0.429 91.6 63.4 -54.2 -4.4 14.6 70.9 27.1 74 74 A G T 3 S+ 0 0 61 -3,-0.0 2,-0.4 2,-0.0 -1,-0.3 -0.194 86.6 101.8-112.4 39.4 13.5 71.4 30.7 75 75 A S < - 0 0 32 -3,-0.9 3,-0.4 1,-0.1 -4,-0.1 -0.963 42.5-178.5-133.0 129.8 12.6 67.7 31.4 76 76 A S S S+ 0 0 128 -2,-0.4 -1,-0.1 1,-0.2 -3,-0.0 0.676 84.2 71.7 -91.9 -15.5 14.3 64.9 33.2 77 77 A S S S+ 0 0 111 2,-0.1 -1,-0.2 0, 0.0 -2,-0.0 0.612 73.1 127.2 -69.7 -16.0 11.6 62.5 32.3 78 78 A E - 0 0 49 -3,-0.4 2,-1.5 -6,-0.2 -8,-0.1 -0.062 60.8-143.6 -51.0 139.7 12.8 62.5 28.8 79 79 A K + 0 0 200 -10,-0.3 2,-0.3 2,-0.0 -1,-0.1 -0.591 51.8 154.8 -99.1 73.8 13.5 59.2 27.2 80 80 A I - 0 0 40 -2,-1.5 2,-0.5 2,-0.0 -11,-0.2 -0.786 44.6-131.3-107.8 151.1 16.4 60.8 25.4 81 81 A Q E -K 68 0C 46 -13,-0.7 -13,-2.7 -2,-0.3 2,-0.8 -0.808 11.9-160.6 -99.4 128.4 19.6 59.6 23.9 82 82 A K E -K 67 0C 139 -2,-0.5 2,-0.4 -15,-0.2 -15,-0.3 -0.888 21.5-165.9-104.7 105.8 22.8 61.5 24.8 83 83 A L E -K 66 0C 7 -17,-5.4 -17,-3.4 -2,-0.8 2,-0.2 -0.803 14.1-138.6-106.9 140.3 25.4 60.6 22.2 84 84 A K E -K 65 0C 125 -2,-0.4 25,-2.7 -19,-0.2 2,-0.5 -0.482 19.8-129.4 -84.4 148.2 29.2 61.0 22.0 85 85 A I E -L 108 0C 8 -21,-0.5 23,-0.3 23,-0.3 3,-0.1 -0.840 15.6-169.7 -99.1 139.1 31.0 62.1 18.8 86 86 A A E S+ 0 0 51 21,-2.3 2,-0.3 -2,-0.5 22,-0.2 0.920 70.5 2.4 -88.7 -58.5 33.8 60.2 17.5 87 87 A K E -L 107 0C 103 20,-2.2 20,-1.7 -26,-0.1 2,-0.5 -0.889 64.0-139.1-132.8 161.1 35.1 62.4 14.9 88 88 A V E -L 106 0C 35 -2,-0.3 2,-0.8 18,-0.2 18,-0.2 -0.905 9.7-168.0-135.0 117.5 34.3 65.9 13.6 89 89 A F E -L 105 0C 28 16,-2.3 16,-1.9 -2,-0.5 2,-0.3 -0.702 3.3-176.7-112.9 96.4 34.2 67.1 10.0 90 90 A K E -L 104 0C 128 -2,-0.8 14,-0.2 14,-0.2 2,-0.2 -0.538 42.5-102.0 -82.5 136.6 33.9 70.7 9.2 91 91 A N > - 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