==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 02-APR-03 1OXG . COMPND 2 MOLECULE: CHYMOTRYPSINOGEN A; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR N.SINGH,T.JABEEN,S.SHARMA,I.ROY,M.N.GUPTA,S.BILGRAMI, . 255 4 5 3 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10689.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 164 64.3 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 . 77 30.2 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 . 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 . 25 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 15 5.9 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 1 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 . 3 2 3 2 4 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 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 1 A a 0 0 104 0, 0.0 119,-0.3 0, 0.0 120,-0.1 0.000 360.0 360.0 360.0 153.1 3.9 18.6 25.6 2 2 A G + 0 0 0 117,-2.6 203,-3.1 202,-0.2 118,-0.1 0.631 360.0 104.5 63.7 19.1 7.2 16.8 25.3 3 3 A V - 0 0 94 116,-0.4 2,-0.1 201,-0.2 -1,-0.1 -0.854 59.5-148.7-135.1 96.7 7.8 17.7 21.7 4 4 A P - 0 0 10 0, 0.0 112,-0.1 0, 0.0 21,-0.1 -0.428 10.9-145.5 -60.8 131.9 10.4 20.4 20.8 5 5 A A S S+ 0 0 62 110,-0.5 2,-0.8 1,-0.2 111,-0.1 0.843 101.9 53.4 -62.8 -34.8 9.6 22.4 17.7 6 6 A I S S- 0 0 47 109,-0.6 -1,-0.2 18,-0.5 16,-0.1 -0.904 100.6-132.4-104.3 106.1 13.4 22.4 17.3 7 7 A Q - 0 0 159 -2,-0.8 18,-0.1 1,-0.1 19,-0.1 -0.316 13.9-124.8 -59.5 130.4 14.5 18.7 17.6 8 8 A P - 0 0 19 0, 0.0 2,-0.7 0, 0.0 -1,-0.1 -0.409 13.4-134.8 -70.3 151.5 17.3 17.9 19.9 9 9 A V > - 0 0 66 1,-0.1 3,-1.4 -2,-0.1 13,-0.1 -0.954 18.3-159.4-108.8 108.3 20.2 16.1 18.3 10 10 A L T 3 S+ 0 0 63 -2,-0.7 147,-0.2 1,-0.3 -1,-0.1 0.704 85.9 65.2 -67.1 -24.9 20.9 13.3 20.9 11 11 A S T 3 S- 0 0 100 1,-0.3 -1,-0.3 -3,-0.1 2,-0.2 0.783 108.3-134.2 -63.5 -24.3 24.4 12.5 19.9 12 12 A G < 0 0 3 -3,-1.4 -1,-0.3 1,-0.1 9,-0.1 -0.562 360.0 360.0 95.2-170.3 24.9 16.1 21.1 13 13 A L 0 0 134 7,-0.6 7,-0.2 -2,-0.2 -1,-0.1 -0.608 360.0 360.0-122.5 360.0 27.0 18.5 19.0 14 ! 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 15 16 A I 0 0 1 0, 0.0 3,-0.5 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 134.6 26.4 18.2 33.9 16 17 A V B +A 187 0A 20 171,-2.6 171,-1.7 1,-0.2 128,-0.1 -0.857 360.0 4.9 -99.5 133.8 29.7 16.4 33.7 17 18 A N S S+ 0 0 98 -2,-0.5 -1,-0.2 126,-0.3 2,-0.1 0.810 100.6 130.2 64.6 34.1 30.8 14.8 30.4 18 19 A G - 0 0 18 -3,-0.5 2,-0.3 138,-0.1 138,-0.2 -0.246 50.3-124.2-101.9-165.8 27.8 16.2 28.6 19 20 A E E -B 155 0B 82 136,-2.7 136,-2.6 -2,-0.1 2,-0.1 -0.935 30.3 -90.6-137.7 162.9 27.4 18.1 25.3 20 21 A E E -B 154 0B 71 -2,-0.3 -7,-0.6 134,-0.2 134,-0.2 -0.443 44.2-126.9 -72.0 140.7 25.9 21.5 24.3 21 22 A A - 0 0 2 132,-1.5 -1,-0.1 -2,-0.1 3,-0.1 -0.540 30.6 -94.8 -84.4 159.5 22.3 21.1 23.3 22 23 A V > - 0 0 29 -2,-0.2 3,-2.0 -13,-0.1 4,-0.2 -0.572 62.3 -93.1 -65.0 133.7 21.2 22.5 19.9 23 24 A P T 3 S+ 0 0 34 0, 0.0 -1,-0.1 0, 0.0 46,-0.1 -0.287 108.0 9.0 -53.7 134.6 19.9 25.9 21.0 24 25 A G T 3 S+ 0 0 1 44,-0.2 -18,-0.5 2,-0.1 -19,-0.2 0.456 92.9 117.2 73.7 3.4 16.1 25.9 21.8 25 26 A S S < S+ 0 0 0 -3,-2.0 -1,-0.1 1,-0.2 -3,-0.0 0.483 70.9 50.4 -82.9 -6.6 15.9 22.1 21.6 26 27 A W S > S+ 0 0 5 -4,-0.2 3,-1.2 90,-0.1 -1,-0.2 -0.719 71.8 175.2-130.4 77.8 14.8 21.5 25.4 27 28 A P T 3 S+ 0 0 2 0, 0.0 41,-0.5 0, 0.0 91,-0.1 0.764 71.8 51.8 -54.6 -35.8 11.9 24.1 25.6 28 29 A W T 3 S+ 0 0 0 89,-0.2 17,-1.9 91,-0.1 2,-0.3 0.637 81.4 109.0 -86.2 -15.8 10.8 23.4 29.0 29 30 A Q E < -K 44 0C 3 -3,-1.2 39,-0.4 15,-0.2 2,-0.3 -0.472 48.5-179.8 -66.1 123.0 14.1 23.7 30.6 30 31 A V E -K 43 0C 0 13,-3.0 13,-1.7 -2,-0.3 2,-0.5 -0.896 25.4-130.4-124.7 159.5 14.3 26.8 32.7 31 32 A S E -KL 42 66C 0 35,-2.2 35,-2.5 -2,-0.3 2,-0.6 -0.900 14.3-148.9-106.8 125.0 16.9 28.5 34.9 32 33 A L E +KL 41 65C 0 9,-3.1 8,-2.6 -2,-0.5 9,-1.2 -0.877 27.3 175.6 -94.4 124.3 15.9 29.6 38.4 33 34 A Q E -KL 39 64C 8 31,-2.4 31,-2.5 -2,-0.6 6,-0.2 -0.913 28.7-122.6-128.4 151.7 17.9 32.8 39.3 34 35 A D > - 0 0 33 4,-1.8 3,-2.0 -2,-0.3 29,-0.1 -0.339 46.1 -90.6 -80.7 176.9 17.9 35.1 42.3 35 36 A K T 3 S+ 0 0 151 1,-0.3 -1,-0.1 27,-0.2 28,-0.1 0.865 127.6 61.5 -57.0 -37.9 17.3 38.8 41.8 36 37 A T T 3 S- 0 0 106 1,-0.1 -1,-0.3 2,-0.1 0, 0.0 0.655 123.2-107.7 -67.2 -8.7 21.0 39.5 41.4 37 38 A G < + 0 0 40 -3,-2.0 2,-0.6 1,-0.3 -2,-0.2 0.616 66.8 152.2 95.6 12.6 20.7 37.1 38.4 38 39 A F - 0 0 129 111,-0.1 -4,-1.8 2,-0.0 2,-0.4 -0.678 42.0-137.0 -82.1 117.3 22.6 34.2 39.9 39 40 A H E +K 33 0C 10 -2,-0.6 -6,-0.3 -6,-0.2 3,-0.1 -0.656 35.9 160.9 -72.9 124.7 21.4 30.9 38.4 40 41 A F E - 0 0 44 -8,-2.6 2,-0.3 -2,-0.4 151,-0.3 0.551 58.4 -0.2-121.7 -17.0 21.1 28.4 41.3 41 42 A b E -K 32 0C 8 -9,-1.2 -9,-3.1 151,-0.1 -1,-0.4 -0.942 64.0-125.2-160.9 171.1 18.8 25.6 40.1 42 43 A G E -K 31 0C 2 151,-2.0 12,-0.4 -2,-0.3 2,-0.3 -0.594 23.6-179.4-117.4 175.9 16.9 24.5 37.0 43 44 A G E -K 30 0C 0 -13,-1.7 -13,-3.0 -2,-0.2 2,-0.4 -0.951 22.5-116.0-165.4 174.4 13.2 23.6 36.5 44 45 A S E -KM 29 52C 0 8,-2.4 8,-3.3 -2,-0.3 2,-0.3 -0.991 19.5-129.0-130.7 129.1 10.8 22.4 33.8 45 46 A L E - M 0 51C 0 -17,-1.9 75,-2.5 -2,-0.4 6,-0.3 -0.595 22.4-179.1 -68.3 131.4 7.7 24.2 32.5 46 47 A I E S- 0 0 18 4,-2.5 2,-0.3 1,-0.4 -1,-0.1 0.564 71.8 -15.8-108.4 -13.6 4.7 21.9 32.7 47 48 A N E > S- M 0 50C 47 3,-1.0 3,-0.6 71,-0.1 -1,-0.4 -0.878 91.5 -75.1-169.1 179.6 2.2 24.4 31.1 48 49 A E T 3 S+ 0 0 87 -2,-0.3 63,-2.9 1,-0.2 61,-0.0 0.653 127.5 37.8 -66.9 -12.9 2.3 28.1 30.6 49 50 A N T 3 S+ 0 0 75 61,-0.2 58,-2.9 1,-0.1 2,-0.4 0.476 108.6 62.7-116.1 -6.2 1.7 29.0 34.2 50 51 A W E < -MN 47 106C 14 -3,-0.6 -4,-2.5 56,-0.2 -3,-1.0 -0.955 49.1-168.3-133.5 145.1 3.6 26.4 36.1 51 52 A V E -MN 45 105C 0 54,-2.4 54,-2.9 -2,-0.4 2,-0.5 -0.974 13.9-148.5-125.9 137.0 7.2 25.2 36.7 52 53 A V E +MN 44 104C 2 -8,-3.3 -8,-2.4 -2,-0.4 2,-0.2 -0.905 31.0 148.5-108.9 134.0 8.2 22.1 38.4 53 54 A T E - N 0 103C 0 50,-3.3 50,-2.7 -2,-0.5 2,-0.3 -0.805 47.6 -68.2-145.5-178.0 11.5 22.0 40.4 54 55 A A > - 0 0 1 -12,-0.4 3,-1.2 48,-0.3 5,-0.4 -0.662 30.1-137.4 -84.4 141.1 13.1 20.4 43.4 55 56 A A G > S+ 0 0 5 -2,-0.3 3,-1.7 1,-0.2 4,-0.1 0.869 100.5 62.7 -60.9 -39.6 12.1 21.2 46.9 56 57 A H G 3 S+ 0 0 43 1,-0.3 -1,-0.2 42,-0.1 156,-0.0 0.690 83.7 79.9 -63.8 -15.5 15.7 21.4 48.2 57 58 A b G < S- 0 0 16 -3,-1.2 -1,-0.3 1,-0.1 -2,-0.2 0.689 91.1-141.1 -66.0 -16.6 16.3 24.3 45.9 58 59 A G < - 0 0 52 -3,-1.7 -2,-0.1 -4,-0.2 -3,-0.1 0.783 28.3-176.6 63.6 31.7 14.6 26.7 48.4 59 60 A V + 0 0 14 -5,-0.4 2,-0.3 -4,-0.1 -1,-0.2 -0.268 2.8 179.4 -62.4 143.7 12.9 28.8 45.7 60 61 A T > - 0 0 62 26,-0.0 3,-2.0 4,-0.0 24,-0.1 -0.870 48.0 -92.9-134.8 172.2 10.9 31.8 46.9 61 62 A T T 3 S+ 0 0 87 -2,-0.3 23,-0.3 1,-0.3 -2,-0.1 0.450 119.1 70.4 -66.1 -0.3 8.8 34.5 45.3 62 63 A S T 3 S+ 0 0 65 21,-0.1 -1,-0.3 2,-0.1 -27,-0.2 0.586 89.0 80.4 -91.6 -8.3 12.0 36.7 45.3 63 64 A D S < S- 0 0 17 -3,-2.0 21,-0.9 -29,-0.1 2,-0.3 -0.492 72.1-141.9 -92.2 164.4 13.5 34.4 42.6 64 65 A V E -LO 33 83C 24 -31,-2.5 -31,-2.4 19,-0.2 2,-0.5 -0.929 7.1-131.3-130.0 151.7 12.7 34.5 38.9 65 66 A V E -LO 32 82C 0 17,-3.0 17,-4.0 -2,-0.3 2,-0.6 -0.882 16.7-159.9-103.3 127.7 12.2 31.9 36.2 66 67 A V E -LO 31 81C 1 -35,-2.5 -35,-2.2 -2,-0.5 2,-0.2 -0.946 13.9-178.4-111.9 118.2 14.1 32.5 33.0 67 68 A A E + O 0 80C 0 13,-2.6 13,-1.9 -2,-0.6 2,-0.3 -0.722 39.5 37.3-110.9 157.7 12.7 30.6 30.1 68 69 A G E S- O 0 79C 6 -41,-0.5 2,-1.1 -39,-0.4 11,-0.3 -0.787 107.4 -12.4 113.3-154.7 14.0 30.5 26.5 69 70 A E S > S+ 0 0 12 9,-4.1 8,-0.8 -2,-0.3 3,-0.7 -0.383 75.4 169.5 -93.3 55.7 17.5 30.4 24.8 70 71 A F T 3 - 0 0 33 -2,-1.1 83,-0.4 1,-0.3 5,-0.1 -0.500 65.9 -28.2 -75.9 124.0 19.2 31.2 27.9 71 72 A D T 3 S+ 0 0 13 -2,-0.4 82,-2.3 1,-0.1 -1,-0.3 0.839 105.0 119.9 39.8 63.8 22.9 30.9 27.7 72 73 A Q S < S- 0 0 5 -3,-0.7 -1,-0.1 80,-0.2 -2,-0.1 0.328 83.4 -45.8-148.1 27.1 22.8 28.2 25.0 73 74 A G S S+ 0 0 33 -4,-0.1 -3,-0.1 -50,-0.1 -2,-0.0 0.262 144.2 29.4 136.5 -23.8 24.4 28.5 21.5 74 75 A S S S- 0 0 70 -5,-0.2 -3,-0.1 0, 0.0 -5,-0.0 0.049 103.9-164.3-136.7 -7.3 23.3 31.9 20.4 75 76 A S + 0 0 29 -5,-0.1 3,-0.1 2,-0.0 -6,-0.1 0.072 64.0 41.8 44.9-161.0 23.4 32.7 24.1 76 77 A S S S+ 0 0 111 1,-0.1 2,-0.2 -3,-0.0 -6,-0.2 0.362 95.8 130.1 -8.8 83.0 21.6 35.8 25.4 77 78 A E - 0 0 68 -8,-0.8 2,-0.2 1,-0.2 -1,-0.1 -0.414 60.7 -12.8-130.1-153.2 18.8 35.1 23.0 78 79 A K S S+ 0 0 126 -2,-0.2 -9,-4.1 -3,-0.1 2,-0.3 -0.334 81.6 153.5 -51.8 112.8 15.1 34.8 23.0 79 80 A I E -O 68 0C 62 -11,-0.3 2,-0.4 -2,-0.2 -11,-0.2 -0.984 35.2-154.3-145.2 157.5 14.3 34.7 26.8 80 81 A Q E -O 67 0C 40 -13,-1.9 -13,-2.6 -2,-0.3 2,-0.7 -0.999 9.4-151.7-133.0 127.5 11.6 35.6 29.3 81 82 A K E -O 66 0C 110 -2,-0.4 2,-0.5 -15,-0.2 -15,-0.2 -0.916 22.6-171.2 -99.1 117.7 12.2 36.5 32.8 82 83 A L E -O 65 0C 4 -17,-4.0 -17,-3.0 -2,-0.7 29,-0.1 -0.936 14.2-138.4-116.0 120.7 9.1 35.5 34.7 83 84 A K E -O 64 0C 83 -2,-0.5 25,-1.8 -19,-0.2 26,-0.6 -0.288 21.8-116.5 -72.1 161.8 8.5 36.3 38.2 84 85 A I E -P 107 0C 7 -21,-0.9 23,-0.2 -23,-0.3 3,-0.1 -0.875 23.0-175.2-104.0 130.8 7.0 33.8 40.7 85 86 A A E + 0 0 46 21,-2.3 2,-0.3 -2,-0.5 22,-0.2 0.806 69.5 2.4 -91.6 -33.6 3.7 34.3 42.4 86 87 A K E -P 106 0C 90 20,-1.4 20,-2.6 -26,-0.1 2,-0.4 -0.981 58.1-145.3-155.2 147.0 3.4 31.4 44.7 87 88 A V E -P 105 0C 43 -2,-0.3 2,-0.5 18,-0.2 18,-0.2 -0.947 8.6-164.8-117.6 133.4 5.6 28.4 45.7 88 89 A F E -P 104 0C 32 16,-2.8 16,-2.6 -2,-0.4 2,-0.3 -0.908 7.5-168.7-122.9 100.4 4.0 25.1 46.6 89 90 A K E -P 103 0C 127 -2,-0.5 2,-0.5 14,-0.2 14,-0.2 -0.701 32.9-110.0 -86.6 140.8 6.5 22.8 48.4 90 91 A N > - 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