==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 13-NOV-01 1KDQ . COMPND 2 MOLECULE: CHYMOTRYPSIN B, B CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: RATTUS NORVEGICUS; . AUTHOR E.SZABO,Z.BOCSKEI,G.NARAY-SZABO,L.GRAF,I.VENEKEI . 225 2 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10359.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 135 60.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 68 30.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 3 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 22 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 17 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 12 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 2 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 . 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 3 2 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 17 A V 0 0 178 0, 0.0 3,-0.1 0, 0.0 168,-0.1 0.000 360.0 360.0 360.0 111.0 20.0 9.0 30.7 2 18 A N - 0 0 48 1,-0.3 2,-0.3 168,-0.1 171,-0.2 0.796 360.0 -45.9 -83.3 -31.0 20.7 12.3 29.0 3 19 A G - 0 0 30 136,-0.1 -1,-0.3 169,-0.1 2,-0.3 -0.961 51.7-126.5 174.3 172.2 21.3 10.8 25.6 4 20 A E E -A 138 0A 117 134,-2.2 134,-2.5 -2,-0.3 2,-0.0 -0.888 36.8 -77.9-138.1 167.6 23.0 8.0 23.6 5 21 A D E -A 137 0A 73 -2,-0.3 2,-0.3 132,-0.2 132,-0.3 -0.338 48.3-127.5 -63.7 141.9 25.3 7.3 20.6 6 22 A A - 0 0 4 130,-3.5 130,-0.2 49,-0.1 -1,-0.1 -0.669 20.0-108.4 -94.7 149.3 23.7 7.6 17.2 7 23 A I > - 0 0 119 -2,-0.3 3,-2.2 1,-0.1 4,-0.3 -0.580 49.6-100.5 -70.8 128.1 23.8 5.0 14.5 8 24 A P T 3 S+ 0 0 79 0, 0.0 -1,-0.1 0, 0.0 47,-0.1 -0.252 107.1 16.6 -57.0 134.4 26.1 6.3 11.8 9 25 A G T 3 S+ 0 0 35 45,-0.2 93,-0.1 2,-0.2 -2,-0.0 0.470 89.9 115.0 83.6 2.9 24.1 7.7 8.9 10 26 A S S < S+ 0 0 57 -3,-2.2 91,-0.0 1,-0.3 -1,-0.0 0.718 83.9 36.5 -75.2 -23.7 20.9 7.9 10.9 11 27 A W S > S+ 0 0 30 -4,-0.3 3,-1.1 1,-0.1 -1,-0.3 -0.732 72.1 172.3-130.1 79.4 21.0 11.7 10.6 12 28 A P T 3 S+ 0 0 24 0, 0.0 91,-0.5 0, 0.0 41,-0.4 0.753 73.2 56.9 -61.6 -31.2 22.3 12.5 7.1 13 29 A W T 3 S+ 0 0 20 89,-0.2 17,-2.5 91,-0.1 2,-0.6 0.574 81.6 107.9 -80.4 -9.3 21.7 16.3 7.1 14 30 A Q E < +I 29 0B 8 -3,-1.1 40,-0.4 15,-0.2 39,-0.2 -0.594 47.7 178.7 -80.3 112.7 23.8 16.8 10.2 15 31 A V E -I 28 0B 1 13,-2.6 13,-1.2 -2,-0.6 2,-0.5 -0.586 25.0-127.8-109.2 171.5 27.2 18.5 9.5 16 32 A S E -IJ 27 51B 0 35,-1.9 35,-2.5 11,-0.2 2,-0.5 -0.976 16.3-144.7-121.5 124.9 30.1 19.7 11.6 17 33 A L E +IJ 26 50B 0 9,-2.9 8,-3.0 -2,-0.5 9,-0.9 -0.801 31.0 164.3 -93.1 126.4 31.4 23.2 11.3 18 34 A Q E -IJ 24 49B 16 31,-1.9 31,-1.5 -2,-0.5 6,-0.2 -0.826 25.8-130.2-134.0 173.2 35.2 23.5 11.7 19 35 A D > - 0 0 53 4,-0.8 3,-2.8 -2,-0.3 4,-0.2 -0.529 50.6 -70.2-116.4-176.1 38.0 25.9 11.0 20 36 A K T 3 S+ 0 0 179 1,-0.3 28,-0.1 27,-0.2 -2,-0.0 0.528 128.9 60.5 -54.3 -5.9 41.5 25.8 9.4 21 37 A T T 3 S- 0 0 86 2,-0.2 -1,-0.3 0, 0.0 3,-0.1 0.661 112.0-116.7 -96.7 -19.6 42.6 23.7 12.2 22 38 A G < + 0 0 45 -3,-2.8 2,-0.6 1,-0.3 -2,-0.1 0.677 68.5 139.9 89.7 20.5 40.2 20.9 11.6 23 39 A F - 0 0 150 -4,-0.2 -4,-0.8 2,-0.0 -1,-0.3 -0.889 53.4-124.9-108.4 121.5 38.5 21.4 15.0 24 40 A H E +I 18 0B 22 -2,-0.6 -6,-0.3 -6,-0.2 3,-0.1 -0.308 37.3 161.1 -58.9 133.9 34.7 21.3 15.3 25 41 A F E + 0 0 29 -8,-3.0 2,-0.3 1,-0.4 -7,-0.2 0.312 60.8 3.5-140.0 6.0 33.2 24.4 16.8 26 42 A a E -I 17 0B 0 -9,-0.9 -9,-2.9 149,-0.1 -1,-0.4 -0.930 65.4-117.7 178.9 161.4 29.5 24.3 15.9 27 43 A G E +I 16 0B 0 149,-4.0 12,-0.4 -2,-0.3 2,-0.3 -0.595 27.5 173.6-109.5 173.5 26.9 22.2 14.2 28 44 A G E -I 15 0B 0 -13,-1.2 -13,-2.6 -2,-0.2 2,-0.4 -0.973 22.8-122.1-168.1 168.2 24.7 22.8 11.2 29 45 A S E -IK 14 37B 1 8,-2.2 8,-3.5 -2,-0.3 2,-0.7 -0.973 18.4-126.5-129.5 142.4 22.2 21.1 8.9 30 46 A L E + K 0 36B 0 -17,-2.5 75,-2.7 -2,-0.4 6,-0.2 -0.780 28.5 170.7 -85.9 111.6 22.2 20.6 5.1 31 47 A I S S- 0 0 15 4,-1.5 2,-0.3 -2,-0.7 5,-0.2 0.409 75.1 -4.5-100.7 -1.3 18.9 22.0 3.7 32 48 A S S S- 0 0 46 3,-1.2 -1,-0.1 71,-0.1 73,-0.1 -0.914 83.9 -92.7-169.7-178.9 20.2 21.5 0.1 33 49 A E S S+ 0 0 98 -2,-0.3 63,-2.4 1,-0.2 3,-0.1 0.642 127.2 29.1 -87.0 -13.3 23.4 20.4 -1.6 34 50 A D S S+ 0 0 47 61,-0.2 58,-1.8 1,-0.1 2,-0.4 0.362 114.5 70.4-123.2 0.6 24.7 24.0 -1.8 35 51 A W E - L 0 91B 16 56,-0.2 -4,-1.5 54,-0.0 -3,-1.2 -0.979 54.1-177.2-125.5 130.2 22.9 25.5 1.2 36 52 A V E -KL 30 90B 0 54,-2.3 54,-3.7 -2,-0.4 2,-0.3 -0.978 14.4-146.4-125.6 138.4 23.7 24.8 4.9 37 53 A V E +KL 29 89B 4 -8,-3.5 -8,-2.2 -2,-0.4 2,-0.2 -0.774 32.1 140.1-103.3 148.2 21.8 26.2 7.9 38 54 A T E - L 0 88B 0 50,-2.3 50,-1.7 -2,-0.3 2,-0.3 -0.805 46.1 -68.6-160.7-161.1 23.4 27.1 11.2 39 55 A A - 0 0 0 -12,-0.4 3,-0.5 48,-0.2 5,-0.3 -0.793 22.1-139.8-111.8 154.9 23.4 29.7 14.0 40 56 A A S > S+ 0 0 2 -2,-0.3 3,-2.7 1,-0.2 4,-0.1 0.916 100.6 63.1 -78.1 -43.5 24.6 33.3 14.1 41 57 A H T 3 S+ 0 0 20 1,-0.3 -1,-0.2 2,-0.1 135,-0.0 0.579 91.8 73.2 -59.3 -2.7 26.2 33.2 17.5 42 58 A a T 3 S- 0 0 0 -3,-0.5 -1,-0.3 -15,-0.0 -2,-0.2 0.744 91.2-148.2 -82.7 -24.7 28.5 30.7 15.8 43 59 A G < - 0 0 41 -3,-2.7 2,-0.2 -4,-0.2 -3,-0.1 0.960 18.1-164.4 55.7 63.4 30.3 33.4 13.8 44 60 A V - 0 0 15 -5,-0.3 2,-0.3 -4,-0.1 -1,-0.1 -0.515 4.6-162.7 -81.8 143.6 31.2 31.5 10.6 45 61 A K > - 0 0 139 -2,-0.2 3,-3.3 1,-0.1 24,-0.1 -0.881 37.1-112.3-123.6 157.2 33.7 32.7 8.1 46 62 A T T 3 S+ 0 0 82 -2,-0.3 23,-0.5 1,-0.3 -1,-0.1 0.683 118.3 69.9 -57.6 -15.2 34.5 31.8 4.5 47 63 A S T 3 S+ 0 0 57 21,-0.1 -1,-0.3 2,-0.1 2,-0.3 0.498 86.1 86.0 -81.3 -5.5 37.6 30.5 6.1 48 64 A D < - 0 0 13 -3,-3.3 21,-0.6 -29,-0.1 -29,-0.2 -0.724 68.5-141.0-100.5 149.5 35.6 27.7 7.8 49 65 A V E -JM 18 68B 26 -31,-1.5 -31,-1.9 -2,-0.3 2,-0.6 -0.649 7.1-131.8-108.3 163.5 34.7 24.3 6.3 50 66 A V E -JM 17 67B 0 17,-2.4 17,-2.8 -2,-0.2 2,-0.6 -0.926 17.5-158.4-117.5 107.5 31.7 22.0 6.3 51 67 A V E -JM 16 66B 6 -35,-2.5 -35,-1.9 -2,-0.6 3,-0.3 -0.755 16.2-171.2 -90.2 121.2 32.3 18.4 7.1 52 68 A A E + M 0 65B 1 13,-2.1 13,-1.1 -2,-0.6 -37,-0.1 -0.722 56.1 21.9-112.3 161.8 29.6 16.0 5.9 53 69 A G S S+ 0 0 11 -41,-0.4 2,-0.2 -2,-0.3 -1,-0.2 0.788 86.2 140.3 58.5 30.4 28.8 12.3 6.4 54 70 A E + 0 0 36 -40,-0.4 -45,-0.2 -3,-0.3 -1,-0.2 -0.672 24.3 162.3-103.8 159.2 30.8 12.1 9.6 55 71 A F + 0 0 21 -2,-0.2 81,-1.0 5,-0.2 2,-0.5 0.538 68.3 40.1-137.7 -45.0 30.0 10.3 12.8 56 72 A D B -O 135 0C 16 4,-0.2 79,-0.3 79,-0.2 6,-0.2 -0.929 50.7-170.5-121.4 106.4 33.2 9.8 14.9 57 73 A Q S S+ 0 0 58 77,-2.9 78,-0.1 -2,-0.5 -1,-0.1 0.486 79.3 80.3 -69.4 -4.1 35.6 12.7 15.0 58 74 A G S S- 0 0 49 76,-0.4 -1,-0.1 2,-0.0 77,-0.0 0.933 115.6 -67.8 -65.2 -91.0 37.8 10.2 16.7 59 75 A S S S+ 0 0 88 2,-0.0 3,-0.4 0, 0.0 -3,-0.2 0.324 76.3 133.0-127.0 -97.7 39.3 8.3 13.9 60 76 A D - 0 0 85 1,-0.2 2,-4.2 -5,-0.1 -4,-0.2 0.894 55.8-136.2 34.2 86.6 37.2 6.0 11.7 61 77 A E + 0 0 199 2,-0.1 -1,-0.2 3,-0.0 2,-0.0 -0.189 42.4 167.4 -65.8 54.0 38.4 7.1 8.3 62 78 A E - 0 0 44 -2,-4.2 2,-1.1 -3,-0.4 -7,-0.0 -0.382 52.1 -87.6 -68.0 151.5 34.7 7.1 7.1 63 79 A N + 0 0 121 -2,-0.0 2,-0.4 -9,-0.0 -1,-0.1 -0.481 60.5 172.4 -67.1 98.7 34.2 8.9 3.8 64 80 A I - 0 0 64 -2,-1.1 2,-0.6 -3,-0.0 -11,-0.2 -0.873 25.4-140.7-110.4 143.0 33.7 12.5 4.8 65 81 A Q E -M 52 0B 46 -13,-1.1 -13,-2.1 -2,-0.4 2,-1.2 -0.908 6.1-149.9-105.0 120.2 33.4 15.4 2.4 66 82 A V E -M 51 0B 81 -2,-0.6 -15,-0.2 -15,-0.2 2,-0.1 -0.704 22.4-162.4 -90.1 91.0 35.1 18.7 3.5 67 83 A L E -M 50 0B 5 -17,-2.8 -17,-2.4 -2,-1.2 2,-0.3 -0.330 9.1-131.9 -72.4 151.5 32.9 21.3 1.8 68 84 A K E -M 49 0B 128 -19,-0.2 25,-3.1 26,-0.2 26,-0.8 -0.812 13.8-130.2-106.4 146.1 34.1 25.0 1.2 69 85 A I E +N 92 0B 4 -21,-0.6 23,-0.3 -23,-0.5 3,-0.1 -0.826 25.4 172.2-101.2 134.3 32.1 28.1 2.0 70 86 A A E + 0 0 48 21,-3.7 2,-0.3 -2,-0.4 22,-0.2 0.781 68.4 15.2-104.9 -44.2 31.6 30.9 -0.5 71 87 A Q E -N 91 0B 102 20,-1.6 20,-2.5 -26,-0.1 2,-0.4 -0.923 58.8-154.3-132.6 160.6 29.1 33.2 1.2 72 88 A V E -N 90 0B 51 -2,-0.3 2,-0.6 18,-0.2 18,-0.2 -0.993 5.1-164.0-137.1 123.9 27.7 33.6 4.7 73 89 A F E -N 89 0B 46 16,-3.3 16,-2.3 -2,-0.4 2,-0.5 -0.816 7.5-173.3-118.5 94.0 24.2 35.1 5.3 74 90 A K E -N 88 0B 112 -2,-0.6 14,-0.2 14,-0.2 4,-0.1 -0.728 35.6-107.4 -86.4 119.8 23.7 36.2 8.9 75 91 A N > - 0 0 8 12,-2.2 3,-0.8 -2,-0.5 -1,-0.1 -0.081 24.4-137.4 -43.0 138.2 20.2 37.3 9.8 76 92 A P T 3 S+ 0 0 108 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 0.698 95.0 66.4 -79.0 -13.9 20.2 41.1 10.2 77 93 A K T 3 S+ 0 0 147 8,-0.1 2,-0.5 2,-0.0 7,-0.3 0.246 79.9 108.9 -89.5 16.1 18.0 41.2 13.3 78 94 A F < + 0 0 21 -3,-0.8 2,-0.2 7,-0.1 7,-0.1 -0.822 39.3 171.3-105.1 126.1 20.5 39.4 15.5 79 95 A N - 0 0 76 -2,-0.5 4,-0.5 5,-0.1 5,-0.1 -0.746 42.3-127.9-119.8 170.0 22.6 40.9 18.3 80 96 A M S S+ 0 0 159 -2,-0.2 -1,-0.0 2,-0.1 -2,-0.0 0.355 110.4 56.3 -94.1 1.5 24.9 39.5 21.0 81 97 A F S S+ 0 0 192 3,-0.0 -1,-0.1 0, 0.0 -3,-0.0 0.855 123.5 14.1 -99.4 -49.6 22.7 41.5 23.4 82 98 A T S S- 0 0 39 2,-0.1 -2,-0.1 0, 0.0 -4,-0.0 0.482 87.0-149.9-104.7 -7.5 19.1 40.2 22.8 83 99 A V + 0 0 28 -4,-0.5 2,-0.2 1,-0.1 3,-0.2 0.866 38.2 152.3 32.5 71.6 20.2 37.2 20.8 84 100 A R + 0 0 96 -7,-0.3 3,-0.2 1,-0.2 -5,-0.1 -0.730 51.7 24.5-118.0 169.2 17.1 37.0 18.6 85 101 A N S S- 0 0 20 -2,-0.2 2,-2.3 1,-0.2 -1,-0.2 0.868 73.8-172.7 39.5 48.4 16.7 35.6 15.1 86 102 A D + 0 0 2 74,-0.3 2,-0.3 -3,-0.2 124,-0.2 -0.489 34.0 125.7 -72.4 78.1 19.7 33.4 15.7 87 103 A I + 0 0 2 -2,-2.3 -12,-2.2 -3,-0.2 2,-0.3 -0.999 33.4 178.9-142.6 143.7 19.9 32.0 12.1 88 104 A T E -LN 38 74B 4 -50,-1.7 -50,-2.3 -2,-0.3 2,-0.5 -0.984 14.1-151.8-147.9 133.4 22.6 31.9 9.5 89 105 A L E -LN 37 73B 0 -16,-2.3 -16,-3.3 -2,-0.3 2,-0.4 -0.907 12.8-156.8-108.1 128.7 22.6 30.5 5.9 90 106 A L E -LN 36 72B 0 -54,-3.7 -54,-2.3 -2,-0.5 2,-0.6 -0.880 3.9-152.7-108.7 135.3 25.9 29.2 4.4 91 107 A K E -LN 35 71B 52 -20,-2.5 -21,-3.7 -2,-0.4 -20,-1.6 -0.931 18.0-141.1-107.2 121.7 26.6 29.0 0.7 92 108 A L E - 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