==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE (SERINE PROTEINASE) 06-FEB-87 6CHA . COMPND 2 MOLECULE: ALPHA-CHYMOTRYPSIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR A.TULINSKY,R.A.BLEVINS . 472 6 10 6 4 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18886.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 300 63.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 142 30.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 1.7 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 . 3 0.6 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 . 35 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 47 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 30 6.4 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 2 0 0 0 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 . 6 5 2 7 7 3 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 2 0 2 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 0 106 0, 0.0 114,-0.2 0, 0.0 115,-0.1 0.000 360.0 360.0 360.0 161.2 39.8 14.1 2.5 2 2 A G + 0 0 1 112,-2.2 198,-2.6 197,-0.2 113,-0.1 0.808 360.0 123.4 67.3 42.4 38.1 12.2 5.3 3 3 A V - 0 0 95 111,-0.4 -1,-0.1 196,-0.2 196,-0.1 -0.836 51.6-151.5-133.0 87.7 40.2 9.1 4.7 4 4 A P - 0 0 11 0, 0.0 107,-0.1 0, 0.0 16,-0.1 -0.432 12.9-142.8 -60.1 145.8 42.0 8.2 7.9 5 5 A A S S+ 0 0 66 105,-0.7 2,-0.7 1,-0.2 106,-0.1 0.759 102.8 52.9 -70.2 -32.5 45.3 6.4 7.4 6 6 A I S S- 0 0 57 104,-0.6 -1,-0.2 13,-0.4 11,-0.1 -0.936 100.9-133.7-104.1 104.9 44.3 4.4 10.5 7 7 A Q 0 0 162 -2,-0.7 13,-0.1 1,-0.1 14,-0.1 -0.512 360.0 360.0 -70.5 119.5 40.8 3.1 9.6 8 8 A P 0 0 66 0, 0.0 -1,-0.1 0, 0.0 8,-0.0 -0.023 360.0 360.0 -51.9 360.0 38.0 3.5 12.2 9 !* 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 10 16 B I > 0 0 1 0, 0.0 3,-0.5 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 137.2 28.9 10.2 24.7 11 17 B V B 3 +A 182 0A 17 171,-3.3 171,-1.2 1,-0.2 128,-0.1 -0.910 360.0 10.9-105.7 125.8 26.8 7.9 26.8 12 18 B N T 3 S+ 0 0 109 126,-0.6 -1,-0.2 -2,-0.5 2,-0.1 0.621 99.5 125.7 79.6 25.8 26.8 4.3 25.8 13 19 B G < - 0 0 26 -3,-0.5 2,-0.3 169,-0.1 138,-0.2 -0.043 51.4-125.3 -97.9-166.6 29.7 4.7 23.3 14 20 B E E -B 150 0B 106 136,-2.8 136,-3.8 -2,-0.1 2,-0.0 -0.921 30.6 -84.9-147.8 159.2 33.0 2.8 23.1 15 21 B E E -B 149 0B 81 -2,-0.3 134,-0.3 134,-0.3 2,-0.2 -0.355 45.6-133.4 -62.6 149.1 36.6 3.6 23.0 16 22 B A - 0 0 5 132,-2.9 -1,-0.1 49,-0.1 132,-0.1 -0.531 25.4 -99.4 -99.0 170.5 38.0 4.5 19.4 17 23 B V > - 0 0 82 -2,-0.2 3,-2.0 1,-0.1 4,-0.2 -0.739 52.4-106.2 -83.8 126.7 41.2 3.1 17.9 18 24 B P T 3 S+ 0 0 61 0, 0.0 47,-0.1 0, 0.0 -1,-0.1 -0.238 104.7 21.3 -54.8 140.5 43.7 5.9 18.4 19 25 B G T 3 S+ 0 0 19 2,-0.2 -13,-0.4 92,-0.1 -14,-0.2 0.061 93.3 107.1 89.8 -33.6 44.5 7.8 15.2 20 26 B S S < S+ 0 0 1 -3,-2.0 -1,-0.1 1,-0.3 3,-0.1 0.531 82.9 38.7 -61.0 -12.8 41.2 6.7 13.6 21 27 B W S > S+ 0 0 13 -4,-0.2 3,-1.7 90,-0.2 -1,-0.3 -0.687 74.7 169.9-137.0 64.5 39.4 10.1 13.7 22 28 B P T 3 + 0 0 5 0, 0.0 91,-0.9 0, 0.0 41,-0.2 0.636 68.8 60.5 -65.6 -13.0 42.5 12.2 13.0 23 29 B W T 3 S+ 0 0 0 89,-0.2 17,-2.2 91,-0.1 2,-0.2 0.696 79.4 113.0 -84.7 -16.0 40.5 15.5 12.5 24 30 B Q E < +J 39 0C 3 -3,-1.7 39,-0.5 15,-0.2 2,-0.3 -0.249 45.9 179.5 -63.8 121.7 39.3 15.3 16.1 25 31 B V E -J 38 0C 0 13,-2.7 13,-1.8 -2,-0.2 2,-0.4 -0.936 22.1-144.1-119.5 157.8 40.7 18.1 18.4 26 32 B S E -JK 37 61C 0 35,-1.6 35,-3.0 -2,-0.3 2,-0.5 -0.958 14.2-145.3-120.2 124.9 40.3 19.0 22.0 27 33 B L E -JK 36 60C 0 9,-2.6 8,-2.6 -2,-0.4 9,-1.1 -0.867 16.4-167.0 -94.9 129.5 40.3 22.7 23.0 28 34 B Q E -JK 34 59C 40 31,-2.8 31,-2.4 -2,-0.5 6,-0.2 -0.831 14.4-131.2-114.6 149.2 41.9 23.5 26.4 29 35 B D - 0 0 16 4,-1.5 29,-0.1 -2,-0.3 4,-0.0 -0.337 40.9 -87.7 -83.7 175.9 41.6 26.8 28.3 30 36 B K S S+ 0 0 149 1,-0.2 -1,-0.1 2,-0.1 28,-0.0 0.812 126.6 62.1 -61.7 -29.1 44.6 28.7 29.7 31 37 B T S S- 0 0 55 2,-0.1 -1,-0.2 1,-0.1 -3,-0.0 0.991 122.8-100.9 -60.3 -53.7 44.3 26.7 33.0 32 38 B G S S+ 0 0 36 1,-0.3 2,-0.4 27,-0.0 -2,-0.1 0.635 73.5 92.0 148.5 18.0 45.0 23.5 31.0 33 39 B F - 0 0 55 -4,-0.0 -4,-1.5 238,-0.0 -1,-0.3 -0.989 68.8 -70.8-154.6 170.8 42.1 21.3 30.1 34 40 B H E +J 28 0C 23 -2,-0.4 -6,-0.2 -6,-0.2 3,-0.1 -0.172 44.2 148.0 -50.9 114.0 39.2 20.1 27.9 35 41 B F E + 0 0 28 -8,-2.6 2,-0.3 1,-0.4 151,-0.3 0.431 68.8 2.2-121.5 -17.4 36.2 22.4 27.5 36 42 B b E -J 27 0C 3 -9,-1.1 -9,-2.6 151,-0.1 -1,-0.4 -0.988 62.1-118.9-163.6 169.4 35.2 21.5 24.0 37 43 B G E -J 26 0C 1 151,-4.7 12,-0.4 -2,-0.3 2,-0.3 -0.601 28.4-180.0-112.2 176.8 35.8 19.5 20.9 38 44 B G E -J 25 0C 0 -13,-1.8 -13,-2.7 -2,-0.2 2,-0.4 -0.967 20.4-125.8-167.3 170.0 36.7 20.6 17.4 39 45 B S E -JL 24 47C 2 8,-2.0 8,-3.4 -2,-0.3 2,-0.4 -0.996 16.3-133.9-138.1 121.8 37.4 19.4 13.8 40 46 B L E + L 0 46C 1 -17,-2.2 75,-1.9 -2,-0.4 6,-0.2 -0.616 25.4 170.7 -74.7 133.5 40.4 20.1 11.6 41 47 B I E S- 0 0 12 4,-2.0 2,-0.3 1,-0.4 5,-0.1 0.519 72.7 -0.5-112.7 -10.0 39.4 21.0 8.1 42 48 B N E > S- L 0 45C 59 3,-0.9 3,-0.5 71,-0.1 -1,-0.4 -0.841 86.8 -91.1-162.9 168.6 43.0 22.1 6.9 43 49 B E T 3 S+ 0 0 87 -2,-0.3 63,-1.9 1,-0.2 3,-0.1 0.260 127.3 39.1 -75.5 3.1 46.3 22.3 8.5 44 50 B N T 3 S+ 0 0 59 61,-0.2 58,-3.5 1,-0.2 2,-0.3 0.526 110.0 54.2-129.5 -8.5 45.4 25.9 9.4 45 51 B W E < -LM 42 101C 12 -3,-0.5 -4,-2.0 56,-0.2 -3,-0.9 -0.961 50.5-172.1-133.6 147.0 41.7 25.9 10.4 46 52 B V E -LM 40 100C 0 54,-2.8 54,-2.7 -2,-0.3 2,-0.4 -0.987 17.9-139.1-130.5 145.5 39.5 24.1 12.9 47 53 B V E +LM 39 99C 7 -8,-3.4 -8,-2.0 -2,-0.4 2,-0.3 -0.874 32.1 156.1-104.2 139.6 35.7 24.2 13.1 48 54 B T E - M 0 98C 0 50,-3.6 50,-3.0 -2,-0.4 2,-0.3 -0.797 44.9 -77.4-144.6-177.4 33.9 24.3 16.5 49 55 B A > - 0 0 0 -12,-0.4 3,-0.6 48,-0.3 5,-0.4 -0.617 28.9-137.0 -87.0 156.7 30.7 25.4 18.1 50 56 B A G > S+ 0 0 11 -2,-0.3 3,-2.0 1,-0.2 4,-0.1 0.814 99.7 66.6 -73.0 -33.2 30.2 29.1 18.8 51 57 B H G 3 S+ 0 0 6 1,-0.3 -1,-0.2 2,-0.1 327,-0.1 0.638 82.0 77.6 -64.0 -12.2 28.7 28.4 22.3 52 58 B b G < S- 0 0 5 -3,-0.6 330,-0.5 1,-0.1 -1,-0.3 0.532 93.8-141.7 -72.4 -10.3 32.1 27.1 23.4 53 59 B G < - 0 0 21 -3,-2.0 -2,-0.1 328,-0.2 -1,-0.1 0.691 26.0-168.3 45.1 37.6 33.2 30.8 23.7 54 60 B V - 0 0 11 -5,-0.4 2,-0.2 -4,-0.1 -1,-0.1 -0.265 5.0-171.4 -57.2 139.6 36.7 30.1 22.4 55 61 B T > - 0 0 65 26,-0.0 3,-2.8 4,-0.0 24,-0.1 -0.768 44.2 -94.6-129.4 164.7 39.2 32.8 22.7 56 62 B T T 3 S+ 0 0 87 1,-0.3 23,-0.4 -2,-0.2 -2,-0.1 0.708 123.2 64.4 -51.6 -9.1 42.8 33.7 21.5 57 63 B S T 3 S+ 0 0 64 21,-0.1 -1,-0.3 2,-0.1 -3,-0.1 0.732 82.1 88.5 -93.7 -15.2 43.6 32.2 24.9 58 64 B D < - 0 0 8 -3,-2.8 21,-0.5 -29,-0.1 2,-0.3 -0.184 68.5-139.7 -74.2 176.4 42.5 28.6 24.4 59 65 B V E -KN 28 78C 30 -31,-2.4 -31,-2.8 19,-0.1 2,-0.5 -0.943 5.0-137.7-128.5 147.3 44.8 26.1 22.9 60 66 B V E -KN 27 77C 0 17,-2.5 17,-4.3 -2,-0.3 2,-0.5 -0.953 16.0-158.0-107.4 130.3 43.9 23.4 20.3 61 67 B V E -KN 26 76C 8 -35,-3.0 -35,-1.6 -2,-0.5 2,-0.3 -0.967 13.2-178.3-110.3 129.6 45.4 20.0 20.9 62 68 B A E + N 0 75C 1 13,-2.5 13,-1.8 -2,-0.5 -37,-0.1 -0.882 60.1 31.2-123.7 149.4 45.7 17.6 18.0 63 69 B G S S+ 0 0 26 -39,-0.5 2,-0.3 -2,-0.3 -1,-0.1 0.395 84.2 139.6 85.1 3.1 46.9 14.0 17.7 64 70 B E + 0 0 23 -40,-0.2 -1,-0.3 11,-0.1 -45,-0.1 -0.631 18.0 153.5 -82.1 135.7 45.7 13.3 21.2 65 71 B F + 0 0 27 -2,-0.3 83,-1.6 1,-0.2 2,-0.4 0.752 67.5 45.7-119.3 -52.9 44.0 10.0 22.2 66 72 B D B > -P 147 0D 42 81,-0.2 3,-0.7 1,-0.1 -1,-0.2 -0.876 57.6-164.2-102.9 117.9 44.7 9.5 26.1 67 73 B Q T 3 S+ 0 0 35 79,-2.1 80,-0.1 -2,-0.4 -1,-0.1 0.410 83.2 59.2 -86.0 7.9 44.2 12.5 28.5 68 74 B G T 3 + 0 0 41 78,-0.1 -1,-0.2 3,-0.0 2,-0.1 0.368 68.2 131.6-114.5 2.2 46.1 11.0 31.4 69 75 B S < - 0 0 53 -3,-0.7 3,-0.3 1,-0.2 0, 0.0 -0.339 59.8-136.5 -61.3 131.7 49.6 10.4 29.9 70 76 B S S S- 0 0 137 1,-0.3 2,-0.2 -2,-0.1 -1,-0.2 0.744 95.6 -15.6 -56.8 -23.6 52.5 11.7 32.0 71 77 B S S S- 0 0 113 2,-0.0 -1,-0.3 0, 0.0 2,-0.3 -0.703 76.8-174.8 177.5 128.3 53.6 12.9 28.6 72 78 B E - 0 0 69 -3,-0.3 2,-1.0 -2,-0.2 -8,-0.1 -0.853 36.0 -99.1-130.4 164.2 52.4 11.9 25.1 73 79 B K S S+ 0 0 200 -2,-0.3 2,-0.2 -10,-0.1 -2,-0.0 -0.770 71.0 117.9 -90.0 98.8 53.4 12.7 21.5 74 80 B I - 0 0 56 -2,-1.0 2,-0.3 -10,-0.1 -11,-0.2 -0.657 58.4-104.1-141.1-165.4 51.0 15.4 20.3 75 81 B Q E -N 62 0C 46 -13,-1.8 -13,-2.5 -2,-0.2 2,-0.7 -0.919 16.1-160.9-141.7 108.3 50.7 18.9 19.1 76 82 B K E -N 61 0C 156 -2,-0.3 2,-0.5 -15,-0.2 -15,-0.2 -0.810 20.0-160.9 -87.6 109.1 49.4 22.0 21.0 77 83 B L E -N 60 0C 5 -17,-4.3 -17,-2.5 -2,-0.7 2,-0.1 -0.865 10.8-138.2-102.5 134.8 48.4 24.7 18.6 78 84 B K E -N 59 0C 153 -2,-0.5 25,-2.7 -19,-0.2 26,-0.7 -0.427 22.2-125.3 -79.7 152.7 47.9 28.5 19.4 79 85 B I E -O 102 0C 9 -21,-0.5 23,-0.2 -23,-0.4 3,-0.1 -0.842 18.7-170.6-100.2 130.9 44.9 30.3 17.8 80 86 B A E S- 0 0 53 21,-3.1 2,-0.3 1,-0.4 22,-0.2 0.861 73.2 -7.3 -89.6 -41.7 45.6 33.4 15.8 81 87 B K E -O 101 0C 125 20,-1.4 20,-1.9 -26,-0.1 -1,-0.4 -0.954 60.4-140.1-153.8 153.8 42.1 34.6 15.4 82 88 B V E -O 100 0C 19 -2,-0.3 2,-0.4 18,-0.2 18,-0.2 -0.876 13.7-158.9-114.2 148.1 38.6 33.2 16.2 83 89 B F E -O 99 0C 35 16,-2.3 16,-2.4 -2,-0.3 2,-0.3 -0.916 8.6-166.1-133.0 94.0 35.8 33.8 13.6 84 90 B K E -O 98 0C 143 -2,-0.4 2,-0.4 14,-0.2 14,-0.2 -0.677 33.5-106.5 -85.5 142.6 32.3 33.5 15.1 85 91 B N > - 0 0 8 12,-1.9 3,-2.7 -2,-0.3 12,-0.1 -0.401 26.8-145.5 -55.7 113.7 29.3 33.2 12.8 86 92 B S T 3 S+ 0 0 114 -2,-0.4 -1,-0.2 1,-0.3 -2,-0.1 0.686 97.9 64.0 -60.1 -12.2 27.8 36.7 13.2 87 93 B K T 3 S+ 0 0 153 2,-0.1 -1,-0.3 8,-0.1 7,-0.1 0.296 75.4 129.3 -85.7 -0.1 24.4 35.1 12.7 88 94 B Y < - 0 0 54 -3,-2.7 2,-0.7 7,-0.2 7,-0.2 -0.282 49.3-152.2 -61.6 127.0 25.0 33.1 16.0 89 95 B N > - 0 0 61 5,-1.7 4,-2.3 1,-0.1 5,-0.3 -0.956 6.8-165.3-111.6 108.2 22.1 33.5 18.4 90 96 B S T 4 S+ 0 0 46 -2,-0.7 289,-0.2 2,-0.2 -1,-0.1 0.655 90.4 41.8 -74.8 -8.5 23.3 33.2 22.0 91 97 B L T 4 S+ 0 0 148 1,-0.1 -1,-0.2 362,-0.0 360,-0.1 0.766 126.7 35.0-101.8 -30.7 19.6 32.7 23.5 92 98 B T T 4 S- 0 0 44 2,-0.1 -2,-0.2 3,-0.0 78,-0.1 0.626 90.8-142.3 -95.5 -17.2 18.6 30.4 20.6 93 99 B I < + 0 0 3 -4,-2.3 3,-0.4 1,-0.2 -3,-0.1 0.569 49.5 147.6 61.0 11.4 21.8 28.6 19.9 94 100 B N + 0 0 31 -5,-0.3 -5,-1.7 1,-0.2 -1,-0.2 -0.457 62.3 25.5 -71.5 144.6 21.0 28.7 16.1 95 101 B N S S- 0 0 26 77,-0.2 2,-2.2 1,-0.2 -10,-0.2 0.913 80.0-179.2 62.3 50.3 24.1 29.0 13.8 96 102 B D + 0 0 1 -3,-0.4 2,-0.3 76,-0.3 -1,-0.2 -0.472 32.1 111.7 -83.8 78.9 26.3 27.3 16.4 97 103 B I - 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