==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 27-SEP-01 1K2I . COMPND 2 MOLECULE: CHYMOTRYPSINOGEN A; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR U.GHANI,K.K.S.NG,ATTA-UR-RAHMAN,M.I.CHOUDHARY,N.ULLAH,M.N.G. . 236 3 5 3 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10399.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 155 65.7 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 . 73 30.9 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 . 4 1.7 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 . 22 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 14 5.9 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 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 . 4 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 1 a 0 0 105 0, 0.0 116,-0.2 0, 0.0 117,-0.1 0.000 360.0 360.0 360.0 164.1 14.2 18.8 23.8 2 2 1 G + 0 0 0 114,-2.5 198,-2.6 197,-0.2 115,-0.1 0.531 360.0 106.5 64.0 12.2 13.4 18.0 27.4 3 3 1 V - 0 0 105 113,-0.3 -1,-0.1 196,-0.2 113,-0.1 -0.828 59.0-150.0-125.5 93.5 9.6 18.0 27.1 4 4 1 P - 0 0 13 0, 0.0 3,-0.1 0, 0.0 109,-0.1 -0.276 12.5-142.2 -61.0 142.5 8.1 14.4 27.3 5 5 1 A S S+ 0 0 60 107,-0.5 2,-0.7 1,-0.2 108,-0.1 0.831 100.5 52.1 -72.2 -32.5 4.9 13.8 25.4 6 6 1 I S S- 0 0 43 106,-0.5 -1,-0.2 15,-0.4 13,-0.1 -0.914 98.9-131.1-106.1 107.6 3.9 11.5 28.3 7 7 1 Q - 0 0 159 -2,-0.7 15,-0.1 -3,-0.1 16,-0.1 -0.336 17.0-120.4 -65.4 134.4 4.4 13.5 31.5 8 8 1 P - 0 0 23 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 -0.382 18.3-145.3 -70.7 149.8 6.4 12.0 34.4 9 9 1 V 0 0 97 1,-0.1 10,-0.2 -2,-0.1 13,-0.0 -0.977 360.0 360.0-120.9 116.6 4.6 11.5 37.7 10 10 1 L 0 0 94 -2,-0.5 -1,-0.1 8,-0.1 142,-0.1 0.850 360.0 360.0-104.8 360.0 6.8 12.0 40.8 11 ! 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 12 16 1 I > 0 0 0 0, 0.0 3,-0.7 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 125.9 18.2 2.6 41.8 13 17 1 V B 3 +A 182 0A 17 169,-3.2 169,-1.4 1,-0.2 128,-0.1 -0.748 360.0 1.4 -88.7 130.4 17.8 1.7 45.5 14 18 1 N T 3 S+ 0 0 105 126,-0.8 -1,-0.2 -2,-0.4 2,-0.1 0.765 100.1 130.4 65.9 28.6 14.5 2.8 47.0 15 19 1 G < - 0 0 27 -3,-0.7 2,-0.3 167,-0.1 136,-0.2 -0.119 50.4-121.8 -93.0-163.7 13.3 4.3 43.8 16 20 1 E E -B 150 0B 88 134,-2.6 134,-2.7 -3,-0.1 2,-0.2 -0.938 28.6 -85.9-140.5 163.3 9.9 3.8 42.2 17 21 1 E E -B 149 0B 95 -2,-0.3 132,-0.2 132,-0.2 2,-0.1 -0.494 47.4-132.3 -70.4 134.4 8.5 2.5 39.0 18 22 1 A - 0 0 3 130,-2.5 -1,-0.1 -2,-0.2 130,-0.1 -0.411 25.9 -93.8 -85.4 163.0 8.2 5.2 36.3 19 23 1 V > - 0 0 48 -10,-0.2 3,-2.3 1,-0.1 4,-0.2 -0.625 59.0 -94.0 -73.4 131.0 5.2 6.0 34.1 20 24 1 P T 3 S+ 0 0 72 0, 0.0 -1,-0.1 0, 0.0 47,-0.1 -0.231 105.3 0.6 -51.1 125.1 5.8 4.0 30.9 21 25 1 G T 3 S+ 0 0 18 45,-0.2 -15,-0.4 2,-0.1 -16,-0.2 0.480 92.8 121.2 75.7 5.2 7.4 6.2 28.3 22 26 1 S S < S+ 0 0 0 -3,-2.3 3,-0.1 1,-0.3 -1,-0.1 0.530 74.2 49.4 -78.5 -7.6 7.7 9.3 30.5 23 27 1 W S > S+ 0 0 7 -4,-0.2 3,-1.7 90,-0.1 -1,-0.3 -0.626 72.5 171.9-128.5 69.3 11.5 9.5 30.3 24 28 1 P T 3 S+ 0 0 3 0, 0.0 91,-0.9 0, 0.0 41,-0.3 0.593 70.5 57.7 -55.4 -21.1 11.7 9.2 26.4 25 29 1 W T 3 S+ 0 0 0 89,-0.2 17,-2.2 91,-0.1 2,-0.3 0.610 80.7 107.7 -88.7 -12.7 15.5 9.9 26.2 26 30 1 Q E < +J 41 0C 5 -3,-1.7 39,-0.5 15,-0.2 40,-0.3 -0.498 47.1 178.0 -70.0 124.4 16.4 7.0 28.4 27 31 1 V E -JK 40 64C 0 13,-2.3 13,-1.2 -2,-0.3 2,-0.4 -0.833 23.4-131.4-123.4 162.5 18.0 4.1 26.5 28 32 1 S E -JK 39 63C 0 35,-2.1 35,-2.7 -2,-0.3 2,-0.6 -0.946 11.8-144.1-114.9 134.5 19.4 0.8 27.6 29 33 1 L E +JK 38 62C 0 9,-3.3 8,-2.6 -2,-0.4 9,-1.2 -0.900 27.4 178.4 -99.5 119.2 22.8 -0.4 26.5 30 34 1 Q E -JK 36 61C 17 31,-2.5 31,-3.4 -2,-0.6 6,-0.2 -0.931 23.0-131.8-122.9 145.3 22.7 -4.2 26.0 31 35 1 D > - 0 0 46 4,-1.8 3,-2.2 -2,-0.3 29,-0.1 -0.252 47.4 -83.1 -83.3-179.2 25.4 -6.6 24.8 32 36 1 K T 3 S+ 0 0 172 1,-0.3 -1,-0.1 2,-0.1 28,-0.1 0.688 128.8 59.6 -61.6 -17.9 24.7 -9.2 22.0 33 37 1 T T 3 S- 0 0 114 2,-0.1 -1,-0.3 1,-0.0 -3,-0.0 0.481 120.0-107.7 -87.6 -1.4 23.2 -11.6 24.6 34 38 1 G < + 0 0 42 -3,-2.2 2,-0.4 1,-0.3 -2,-0.1 0.558 68.4 151.1 87.9 10.1 20.6 -9.0 25.5 35 39 1 F - 0 0 123 1,-0.0 -4,-1.8 -4,-0.0 2,-0.5 -0.631 43.9-133.9 -79.4 123.5 22.1 -8.3 28.9 36 40 1 H E +J 30 0C 9 -2,-0.4 -6,-0.2 -6,-0.2 3,-0.1 -0.661 38.8 156.3 -77.8 125.5 21.5 -4.7 30.1 37 41 1 F E + 0 0 44 -8,-2.6 2,-0.3 -2,-0.5 149,-0.3 0.543 57.8 11.7-126.6 -13.0 24.7 -3.3 31.4 38 42 1 b E -J 29 0C 5 -9,-1.2 -9,-3.3 149,-0.1 -1,-0.3 -0.992 60.0-128.8-161.3 159.6 24.4 0.5 31.2 39 43 1 G E +J 28 0C 2 149,-3.3 12,-0.4 -2,-0.3 2,-0.3 -0.493 25.3 179.2-102.8 178.0 22.0 3.4 30.7 40 44 1 G E -J 27 0C 0 -13,-1.2 -13,-2.3 -2,-0.2 2,-0.4 -0.965 20.8-123.4-168.1 169.6 22.3 6.3 28.3 41 45 1 S E -JL 26 49C 1 8,-2.4 8,-2.8 -2,-0.3 2,-0.3 -0.992 16.9-131.0-132.8 132.0 20.5 9.4 27.0 42 46 1 L E + L 0 48C 0 -17,-2.2 75,-2.2 -2,-0.4 6,-0.2 -0.621 22.1 176.7 -76.8 130.8 19.4 10.5 23.5 43 47 1 I S S- 0 0 21 4,-2.0 2,-0.3 1,-0.4 -1,-0.1 0.484 72.4 -19.9-109.5 -9.3 20.5 14.0 22.7 44 48 1 N S S- 0 0 38 3,-1.0 3,-0.4 71,-0.1 -1,-0.4 -0.941 87.9 -70.9-176.6-178.9 19.1 13.8 19.2 45 49 1 E S S+ 0 0 88 -2,-0.3 63,-2.9 1,-0.2 3,-0.0 0.719 127.3 32.8 -65.1 -19.5 18.2 11.2 16.5 46 50 1 N S S+ 0 0 60 61,-0.2 58,-2.9 1,-0.1 2,-0.4 0.519 109.2 65.4-115.5 -6.1 21.8 10.1 15.9 47 51 1 W E - M 0 103C 12 -3,-0.4 -4,-2.0 56,-0.2 -3,-1.0 -0.951 48.5-171.2-129.1 143.5 23.6 10.5 19.2 48 52 1 V E -LM 42 102C 0 54,-2.1 54,-2.8 -2,-0.4 2,-0.5 -0.974 13.8-148.1-126.6 137.5 23.6 8.9 22.6 49 53 1 V E +LM 41 101C 2 -8,-2.8 -8,-2.4 -2,-0.4 2,-0.2 -0.905 31.7 147.2-107.6 134.6 25.5 10.1 25.6 50 54 1 T E - M 0 100C 0 50,-2.7 50,-2.5 -2,-0.5 2,-0.3 -0.785 49.7 -67.3-146.7-171.3 26.7 7.6 28.2 51 55 1 A > - 0 0 1 -12,-0.4 3,-1.1 48,-0.3 5,-0.3 -0.677 30.5-137.5 -90.1 143.2 29.5 7.0 30.7 52 56 1 A G > S+ 0 0 7 -2,-0.3 3,-1.6 1,-0.2 4,-0.1 0.867 102.7 61.5 -65.5 -34.5 33.0 6.3 29.4 53 57 1 H G 3 S+ 0 0 68 1,-0.3 -1,-0.2 2,-0.1 135,-0.0 0.602 81.5 82.5 -70.5 -7.9 33.5 3.5 32.0 54 58 1 b G < S- 0 0 14 -3,-1.1 -1,-0.3 1,-0.1 -2,-0.2 0.688 90.0-143.7 -67.4 -17.5 30.6 1.6 30.5 55 59 1 G < - 0 0 54 -3,-1.6 -2,-0.1 -4,-0.2 -3,-0.1 0.854 24.2-170.9 57.1 42.4 33.1 0.3 28.0 56 60 1 V - 0 0 15 -5,-0.3 2,-0.3 -4,-0.1 -1,-0.1 -0.309 4.1-168.5 -65.0 144.3 30.7 0.2 25.0 57 61 1 T > - 0 0 63 26,-0.0 3,-1.6 -2,-0.0 24,-0.1 -0.812 38.8-102.5-126.3 169.1 31.8 -1.4 21.8 58 62 1 T T 3 S+ 0 0 88 -2,-0.3 23,-0.5 1,-0.3 -2,-0.1 0.499 118.6 64.7 -72.6 -2.2 30.3 -1.4 18.3 59 63 1 S T 3 S+ 0 0 63 21,-0.1 -1,-0.3 2,-0.1 2,-0.1 0.540 86.9 89.7 -94.0 -9.3 28.9 -4.9 18.9 60 64 1 D S < S- 0 0 15 -3,-1.6 21,-0.6 -29,-0.1 2,-0.4 -0.412 73.1-130.9 -82.2 164.0 26.7 -3.6 21.7 61 65 1 V E -KN 30 80C 37 -31,-3.4 -31,-2.5 19,-0.1 2,-0.6 -0.935 0.9-139.9-124.5 142.7 23.1 -2.4 21.0 62 66 1 V E -KN 29 79C 0 17,-2.7 17,-3.5 -2,-0.4 2,-0.6 -0.871 19.2-161.2 -98.5 122.6 21.2 0.8 22.0 63 67 1 V E -KN 28 78C 1 -35,-2.7 -35,-2.1 -2,-0.6 2,-0.3 -0.922 10.5-176.0-110.1 118.8 17.6 0.0 22.9 64 68 1 A E +KN 27 77C 0 13,-2.6 13,-2.5 -2,-0.6 -37,-0.1 -0.821 60.1 26.4-113.0 152.5 15.1 3.0 22.8 65 69 1 G S S+ 0 0 20 -39,-0.5 2,-0.3 -2,-0.3 -1,-0.2 0.645 84.0 138.7 75.8 16.2 11.5 3.2 23.8 66 70 1 E + 0 0 21 -40,-0.3 -1,-0.3 -3,-0.3 -45,-0.2 -0.696 19.2 157.5 -97.5 146.5 11.7 0.3 26.3 67 71 1 F S S+ 0 0 21 -2,-0.3 81,-1.5 1,-0.3 2,-0.7 0.576 72.8 37.1-126.3 -55.8 10.0 0.2 29.7 68 72 1 D B > -P 147 0D 26 79,-0.2 3,-1.8 1,-0.1 -1,-0.3 -0.907 61.7-166.6-108.5 106.2 9.6 -3.4 30.7 69 73 1 Q T 3 S+ 0 0 46 77,-2.9 -1,-0.1 -2,-0.7 78,-0.1 0.568 88.7 60.1 -68.3 -7.2 12.7 -5.4 29.6 70 74 1 G T 3 S+ 0 0 56 76,-0.1 2,-0.3 -3,-0.0 -1,-0.3 0.449 89.1 91.3 -98.5 -1.8 10.7 -8.6 30.4 71 75 1 S < - 0 0 37 -3,-1.8 3,-0.1 75,-0.1 -4,-0.1 -0.716 50.5-171.1 -96.7 144.7 8.0 -7.7 27.9 72 76 1 S S S+ 0 0 127 -2,-0.3 -1,-0.1 1,-0.1 -3,-0.0 0.352 79.1 70.5-111.4 2.0 7.9 -8.8 24.3 73 77 1 S S S+ 0 0 104 2,-0.1 2,-0.3 0, 0.0 -1,-0.1 0.366 70.8 106.8-101.4 4.1 5.0 -6.7 23.2 74 78 1 E S S- 0 0 52 -6,-0.2 2,-1.6 -3,-0.1 -8,-0.1 -0.655 73.0-127.4 -85.2 138.9 6.6 -3.3 23.4 75 79 1 K + 0 0 201 -2,-0.3 2,-0.2 -10,-0.1 -1,-0.1 -0.656 47.6 167.9 -85.0 86.3 7.5 -1.6 20.2 76 80 1 I - 0 0 55 -2,-1.6 2,-0.5 -13,-0.0 -11,-0.2 -0.512 33.2-128.7 -97.7 167.4 11.1 -0.9 20.9 77 81 1 Q E -N 64 0C 41 -13,-2.5 -13,-2.6 -2,-0.2 2,-0.8 -0.975 11.7-160.4-120.5 119.8 13.9 0.3 18.6 78 82 1 K E -N 63 0C 143 -2,-0.5 2,-0.4 -15,-0.2 -15,-0.2 -0.884 18.5-168.0-100.8 107.7 17.2 -1.7 18.6 79 83 1 L E -N 62 0C 6 -17,-3.5 -17,-2.7 -2,-0.8 2,-0.1 -0.834 13.9-134.4-104.7 132.3 19.8 0.6 17.1 80 84 1 K E -N 61 0C 149 -2,-0.4 25,-1.9 -19,-0.2 26,-0.8 -0.442 21.4-121.7 -79.1 154.1 23.3 -0.4 16.0 81 85 1 I E -O 104 0C 9 -21,-0.6 23,-0.2 -23,-0.5 3,-0.1 -0.868 22.4-175.5-102.9 124.8 26.3 1.7 17.0 82 86 1 A E - 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