==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 26-NOV-07 3BG4 . COMPND 2 MOLECULE: CHYMOTRYPSIN A CHAIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR H.KIM,T.T.T.CHU,D.Y.KIM,D.R.KIM,C.M.T.NGUYEN,J.CHOI,J.R.LEE, . 285 4 10 8 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12559.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 171 60.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 83 29.1 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 . 3 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 1.8 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 . 24 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 15 5.3 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 0 1 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 . 2 5 3 3 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 . 2 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 96 0, 0.0 117,-0.3 0, 0.0 43,-0.1 0.000 360.0 360.0 360.0 150.2 14.9 9.8 103.9 2 2 A G + 0 0 1 115,-2.2 201,-1.5 200,-0.2 116,-0.1 0.420 360.0 107.7 76.6 -0.7 16.0 11.8 106.9 3 3 A V - 0 0 108 114,-0.3 -1,-0.1 199,-0.2 199,-0.1 -0.750 60.9-150.1-113.7 85.7 19.4 10.3 107.4 4 4 A P - 0 0 18 0, 0.0 3,-0.1 0, 0.0 19,-0.1 -0.271 10.1-145.0 -54.8 130.4 22.0 12.8 106.3 5 5 A A S S+ 0 0 62 108,-0.6 2,-0.7 1,-0.3 109,-0.1 0.759 101.0 52.2 -67.1 -25.1 25.2 11.2 104.9 6 6 A I S S- 0 0 45 107,-0.4 -1,-0.3 16,-0.4 14,-0.1 -0.902 103.0-129.4-113.8 96.0 27.0 14.1 106.6 7 7 A Q - 0 0 158 -2,-0.7 2,-0.2 -3,-0.1 16,-0.1 -0.168 20.3-117.9 -51.6 132.0 25.7 14.0 110.1 8 8 A P - 0 0 19 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 -0.503 23.9-155.6 -73.5 137.6 24.4 17.4 111.4 9 9 A V + 0 0 91 -2,-0.2 2,-0.2 2,-0.0 11,-0.2 -0.971 16.2 175.4-121.4 120.5 26.2 18.9 114.4 10 10 A L 0 0 57 -2,-0.5 144,-0.0 9,-0.1 9,-0.0 -0.606 360.0 360.0-113.7 175.0 24.4 21.4 116.7 11 11 A S 0 0 141 -2,-0.2 -1,-0.1 6,-0.0 143,-0.0 0.716 360.0 360.0 -88.2 360.0 25.3 23.2 119.9 12 !* 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 13 16 B I > 0 0 0 0, 0.0 3,-1.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 130.1 17.4 32.8 111.1 14 17 B V B 3 +A 185 0A 18 171,-2.8 171,-1.4 1,-0.3 128,-0.1 -0.726 360.0 1.5 -85.5 126.2 18.0 35.1 114.0 15 18 B N T 3 S+ 0 0 99 126,-0.7 -1,-0.3 -2,-0.5 126,-0.1 0.690 101.4 146.5 71.0 21.0 20.5 33.7 116.5 16 19 B G < - 0 0 23 -3,-1.0 2,-0.4 169,-0.1 138,-0.2 -0.019 44.5-119.2 -74.4-172.7 20.9 30.8 114.3 17 20 B E E -B 153 0B 63 136,-2.8 136,-2.3 -3,-0.1 2,-0.2 -0.996 23.6-104.1-137.2 137.4 24.1 28.8 113.8 18 21 B E E -B 152 0B 105 -2,-0.4 134,-0.2 134,-0.2 133,-0.1 -0.416 48.3-134.5 -59.4 123.6 26.3 28.2 110.7 19 22 B A - 0 0 5 132,-2.3 132,-0.1 -2,-0.2 -1,-0.1 -0.240 20.4 -91.2 -79.9 167.8 25.6 24.6 109.8 20 23 B V > - 0 0 49 -11,-0.2 3,-2.4 1,-0.1 4,-0.2 -0.671 57.6 -99.5 -76.2 126.5 27.9 21.8 108.8 21 24 B P T 3 S+ 0 0 70 0, 0.0 -1,-0.1 0, 0.0 47,-0.1 -0.263 104.6 3.3 -52.8 121.0 28.3 22.0 105.0 22 25 B G T 3 S+ 0 0 17 45,-0.2 -16,-0.4 2,-0.1 -17,-0.2 0.342 92.1 119.8 86.5 -6.0 26.0 19.4 103.5 23 26 B S S < S+ 0 0 0 -3,-2.4 -1,-0.1 1,-0.3 91,-0.0 0.496 74.9 50.6 -70.7 -5.5 24.4 18.2 106.8 24 27 B W > + 0 0 9 -4,-0.2 3,-0.9 90,-0.1 -1,-0.3 -0.676 69.4 173.0-134.9 77.6 20.9 19.2 105.6 25 28 B P T 3 S+ 0 0 0 0, 0.0 91,-0.5 0, 0.0 41,-0.4 0.638 72.6 53.7 -57.1 -30.3 20.6 17.5 102.1 26 29 B W T 3 S+ 0 0 0 89,-0.2 17,-1.8 91,-0.1 2,-0.3 0.676 80.0 108.4 -85.9 -18.7 16.9 18.2 101.5 27 30 B Q E < -K 42 0C 4 -3,-0.9 39,-0.5 15,-0.2 40,-0.3 -0.439 48.7-179.7 -64.3 121.4 17.2 22.0 102.0 28 31 B V E -K 41 0C 0 13,-2.3 13,-1.0 -2,-0.3 2,-0.4 -0.788 23.0-132.5-119.2 164.1 16.9 23.8 98.7 29 32 B S E -KL 40 64C 0 35,-2.9 35,-3.8 -2,-0.3 2,-0.5 -0.962 14.7-148.3-117.2 132.8 17.0 27.5 97.8 30 33 B L E -KL 39 63C 1 9,-2.3 8,-1.9 -2,-0.4 9,-0.9 -0.892 20.3-178.7-104.2 131.7 14.4 29.0 95.5 31 34 B Q E -KL 37 62C 42 31,-2.8 31,-3.6 -2,-0.5 6,-0.2 -0.969 17.3-134.7-132.8 145.8 15.5 31.8 93.2 32 35 B D > - 0 0 41 4,-1.4 3,-1.8 -2,-0.3 29,-0.1 -0.237 41.5 -89.8 -87.9 179.7 13.7 34.1 90.7 33 36 B K T 3 S+ 0 0 172 1,-0.3 -1,-0.1 2,-0.1 28,-0.1 0.780 128.7 57.3 -61.2 -25.5 14.8 35.1 87.2 34 37 B T T 3 S- 0 0 93 2,-0.1 -1,-0.3 1,-0.0 -3,-0.0 0.564 118.9-113.5 -82.4 -8.6 16.5 38.1 88.8 35 38 B G < + 0 0 44 -3,-1.8 2,-0.4 1,-0.3 -2,-0.1 0.519 65.4 143.0 92.2 5.5 18.6 35.8 91.0 36 39 B F - 0 0 88 1,-0.0 -4,-1.4 233,-0.0 2,-0.5 -0.655 50.2-131.4 -86.6 132.8 17.2 36.6 94.4 37 40 B H E +K 31 0C 9 -2,-0.4 -6,-0.2 -6,-0.2 110,-0.1 -0.686 38.6 161.1 -75.5 123.1 16.7 33.9 97.0 38 41 B F E + 0 0 14 -8,-1.9 231,-2.0 -2,-0.5 2,-0.3 0.649 55.4 10.0-118.8 -22.8 13.2 34.4 98.3 39 42 B b E -K 30 0C 0 -9,-0.9 -9,-2.3 229,-0.2 -1,-0.3 -0.944 61.7-125.9-151.0 168.5 12.2 31.1 99.9 40 43 B G E -K 29 0C 0 151,-3.7 12,-0.4 -2,-0.3 2,-0.3 -0.459 25.0-175.4-106.8-176.6 13.4 27.8 101.1 41 44 B G E -K 28 0C 0 -13,-1.0 -13,-2.3 -2,-0.2 2,-0.4 -0.972 18.5-127.8-170.4 169.0 12.2 24.3 100.3 42 45 B S E -KM 27 50C 0 8,-1.9 8,-2.7 -2,-0.3 2,-0.4 -0.992 18.0-131.1-137.2 128.1 12.6 20.6 101.1 43 46 B L E + M 0 49C 0 -17,-1.8 75,-2.3 -2,-0.4 6,-0.2 -0.625 20.8 179.2 -75.5 125.3 13.2 17.7 98.7 44 47 B I S S- 0 0 20 4,-1.8 2,-0.3 -2,-0.4 -1,-0.2 0.525 73.9 -24.1-101.0 -11.5 10.8 14.9 99.5 45 48 B N S S- 0 0 45 3,-1.1 3,-0.4 71,-0.1 -1,-0.4 -0.932 87.5 -68.6-176.5-176.6 12.2 12.9 96.6 46 49 B E S S+ 0 0 100 -2,-0.3 63,-2.7 1,-0.2 3,-0.0 0.721 127.8 33.4 -64.1 -25.3 14.1 13.4 93.3 47 50 B N S S+ 0 0 63 61,-0.2 58,-2.4 1,-0.1 2,-0.4 0.502 111.6 64.5-110.3 -5.3 11.2 15.0 91.4 48 51 B W E - N 0 104C 13 -3,-0.4 -4,-1.8 56,-0.2 -3,-1.1 -0.943 48.1-174.3-130.4 147.2 9.4 16.9 94.2 49 52 B V E -MN 43 103C 0 54,-1.8 54,-3.0 -2,-0.4 2,-0.5 -0.977 15.3-146.6-131.5 142.6 10.0 19.8 96.5 50 53 B V E +MN 42 102C 4 -8,-2.7 -8,-1.9 -2,-0.4 2,-0.2 -0.944 32.5 145.6-113.8 131.6 7.7 21.1 99.3 51 54 B T E - N 0 101C 0 50,-2.7 50,-2.5 -2,-0.5 2,-0.3 -0.753 49.8 -62.1-145.7-170.6 7.6 24.8 100.1 52 55 B A > - 0 0 0 -12,-0.4 3,-1.7 48,-0.3 48,-0.3 -0.664 30.8-137.0 -90.3 140.4 5.1 27.4 101.3 53 56 B A G > S+ 0 0 0 -2,-0.3 3,-1.6 1,-0.3 4,-0.2 0.858 102.9 61.5 -59.5 -36.6 2.1 28.4 99.3 54 57 B H G 3 S+ 0 0 12 1,-0.3 -1,-0.3 2,-0.1 212,-0.1 0.503 82.5 80.3 -71.3 -4.2 2.7 32.1 100.0 55 58 B b G < S- 0 0 6 -3,-1.7 -1,-0.3 -15,-0.1 -2,-0.2 0.626 87.4-148.9 -75.3 -12.2 6.1 31.9 98.2 56 59 B G < - 0 0 39 -3,-1.6 2,-0.2 -4,-0.2 -2,-0.1 0.899 20.9-168.6 42.7 59.5 4.1 32.2 95.0 57 60 B V - 0 0 11 -5,-0.3 2,-0.3 -4,-0.2 -1,-0.1 -0.497 6.1-167.7 -79.9 145.9 6.6 30.2 92.9 58 61 B T > - 0 0 69 -2,-0.2 3,-1.5 26,-0.1 24,-0.1 -0.773 38.0-100.2-125.5 170.7 6.3 30.0 89.2 59 62 B T T 3 S+ 0 0 86 1,-0.3 23,-0.4 -2,-0.3 -2,-0.0 0.449 119.5 61.0 -74.9 1.7 7.9 27.9 86.5 60 63 B S T 3 S+ 0 0 68 21,-0.1 -1,-0.3 2,-0.1 2,-0.2 0.481 88.4 92.2-100.8 -8.5 10.5 30.6 85.7 61 64 B D S < S- 0 0 14 -3,-1.5 21,-0.6 -29,-0.1 2,-0.4 -0.519 73.4-134.8 -80.5 153.6 11.8 30.4 89.2 62 65 B V E -LO 31 81C 22 -31,-3.6 -31,-2.8 -2,-0.2 2,-0.6 -0.889 3.3-140.9-119.0 146.7 14.6 28.0 89.9 63 66 B V E -LO 30 80C 0 17,-2.4 17,-2.9 -2,-0.4 2,-0.6 -0.900 17.5-160.8-103.2 120.2 15.3 25.4 92.7 64 67 B V E -LO 29 79C 6 -35,-3.8 -35,-2.9 -2,-0.6 2,-0.3 -0.912 13.8-178.6-106.9 124.2 18.9 25.2 93.9 65 68 B A E + O 0 78C 0 13,-2.0 13,-2.2 -2,-0.6 -37,-0.1 -0.779 53.7 28.1-119.3 162.4 20.0 22.1 95.7 66 69 B G S S+ 0 0 16 -39,-0.5 2,-0.2 -41,-0.4 -1,-0.1 0.653 84.8 134.5 66.8 19.2 23.2 20.8 97.3 67 70 B E + 0 0 24 -40,-0.3 -1,-0.2 -3,-0.2 -45,-0.2 -0.623 26.9 164.2-102.2 160.4 24.4 24.3 98.2 68 71 B F S S+ 0 0 10 1,-0.3 83,-1.1 -2,-0.2 2,-0.8 0.507 75.4 39.1-130.5 -62.2 25.9 25.7 101.4 69 72 B D B > -Q 150 0D 25 81,-0.2 3,-1.4 1,-0.2 -1,-0.3 -0.874 61.3-169.3 -99.8 106.7 27.6 29.0 100.7 70 73 B Q T 3 S+ 0 0 44 79,-2.4 -1,-0.2 -2,-0.8 80,-0.1 0.735 86.9 61.4 -68.6 -19.6 25.5 30.9 98.1 71 74 B G T 3 S+ 0 0 49 -3,-0.1 -1,-0.3 2,-0.0 2,-0.2 0.168 84.3 107.1 -92.3 18.5 28.4 33.3 97.7 72 75 B S < - 0 0 39 -3,-1.4 -4,-0.0 77,-0.1 0, 0.0 -0.653 49.1-168.1 -95.9 154.1 30.7 30.6 96.5 73 76 B S S S+ 0 0 132 -2,-0.2 -1,-0.1 3,-0.0 -3,-0.0 0.248 83.8 48.6-122.7 8.9 31.8 30.2 92.9 74 77 B S S S+ 0 0 100 2,-0.0 -2,-0.0 0, 0.0 2,-0.0 0.588 78.2 105.3-123.3 -19.2 33.4 26.8 93.1 75 78 B E S S- 0 0 70 -6,-0.2 2,-0.9 1,-0.1 -8,-0.1 -0.326 71.6-122.0 -64.9 147.8 30.8 24.5 94.9 76 79 B K + 0 0 186 -10,-0.1 2,-0.2 2,-0.0 -1,-0.1 -0.811 42.3 170.1 -97.1 100.8 28.9 22.1 92.7 77 80 B I - 0 0 68 -2,-0.9 2,-0.6 -10,-0.0 -11,-0.2 -0.602 33.9-120.9-104.7 167.3 25.2 22.8 93.1 78 81 B Q E -O 65 0C 52 -13,-2.2 -13,-2.0 -2,-0.2 2,-1.2 -0.907 16.0-161.0-114.8 104.4 22.2 21.5 91.1 79 82 B K E -O 64 0C 133 -2,-0.6 2,-0.4 -15,-0.2 -15,-0.2 -0.728 20.3-168.2 -84.4 99.2 20.2 24.2 89.4 80 83 B L E -O 63 0C 3 -17,-2.9 -17,-2.4 -2,-1.2 2,-0.2 -0.753 12.0-136.2 -95.4 135.0 16.9 22.3 88.9 81 84 B K E -O 62 0C 115 -2,-0.4 25,-2.8 -19,-0.2 26,-1.2 -0.547 18.3-120.7 -87.5 155.2 14.2 23.7 86.7 82 85 B I E -P 105 0C 6 -21,-0.6 23,-0.3 -23,-0.4 3,-0.1 -0.856 21.9-176.2-102.9 124.3 10.5 23.6 87.6 83 86 B A E S- 0 0 37 21,-2.4 2,-0.3 -2,-0.5 22,-0.2 0.879 70.4 -8.2 -82.6 -42.7 7.9 21.8 85.4 84 87 B K E -P 104 0C 93 20,-1.9 20,-2.6 -26,-0.1 2,-0.4 -0.994 56.1-138.8-158.9 151.9 4.8 22.7 87.4 85 88 B V E -P 103 0C 44 -2,-0.3 2,-0.4 18,-0.2 18,-0.2 -0.888 8.6-166.8-113.2 142.3 3.6 24.3 90.6 86 89 B F E -P 102 0C 51 16,-2.0 16,-2.0 -2,-0.4 2,-0.5 -0.822 7.1-170.3-130.6 91.7 0.7 23.1 92.8 87 90 B K E -P 101 0C 101 -2,-0.4 14,-0.2 14,-0.2 2,-0.2 -0.704 38.7-104.9 -84.4 129.1 -0.5 25.6 95.3 88 91 B N > - 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