==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER COMPLEX (HYDROLASE/INHIBITOR) 09-JUL-97 1HJA . COMPND 2 MOLECULE: ALPHA-CHYMOTRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR J.-H.DING,M.N.G.JAMES . 289 4 8 6 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11906.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 186 64.4 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 . 84 29.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.4 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 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 23 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.7 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 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 . 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 4 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 . 0 1 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 0 108 0, 0.0 116,-0.2 0, 0.0 117,-0.1 0.000 360.0 360.0 360.0 158.8 -12.6 62.4 -15.3 2 2 A G + 0 0 1 114,-1.9 200,-2.6 199,-0.2 115,-0.1 0.522 360.0 107.4 65.4 8.7 -11.5 65.1 -12.9 3 3 A V - 0 0 93 113,-0.3 -1,-0.1 198,-0.2 198,-0.1 -0.837 58.9-151.2-119.2 92.4 -9.8 67.4 -15.4 4 4 A P - 0 0 4 0, 0.0 18,-0.1 0, 0.0 108,-0.1 -0.329 11.7-142.9 -61.7 141.8 -11.9 70.5 -16.0 5 5 A A S S+ 0 0 66 107,-0.6 2,-0.7 16,-0.2 17,-0.1 0.822 99.9 52.4 -70.6 -35.4 -11.5 72.1 -19.4 6 6 A I S S- 0 0 54 106,-0.7 -1,-0.2 15,-0.5 13,-0.0 -0.924 99.0-132.9-100.2 112.9 -11.8 75.5 -17.7 7 7 A Q - 0 0 97 -2,-0.7 15,-0.1 1,-0.1 2,-0.1 -0.500 16.0-119.7 -75.6 134.3 -9.2 75.4 -14.9 8 8 A P - 0 0 22 0, 0.0 2,-0.7 0, 0.0 -1,-0.1 -0.406 14.1-144.4 -70.1 144.3 -10.2 76.5 -11.4 9 9 A V 0 0 102 1,-0.2 10,-0.1 -2,-0.1 13,-0.0 -0.933 360.0 360.0-113.0 102.7 -8.5 79.4 -9.8 10 10 A L 0 0 81 -2,-0.7 -1,-0.2 8,-0.1 144,-0.1 0.837 360.0 360.0 -99.0 360.0 -8.1 78.7 -6.1 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 B I > 0 0 0 0, 0.0 3,-0.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 122.7 -20.2 78.1 2.1 13 17 B V B 3 +A 184 0A 19 171,-2.1 171,-1.2 1,-0.3 128,-0.1 -0.740 360.0 2.5 -84.5 123.1 -19.2 80.5 4.9 14 18 B N T 3 S+ 0 0 111 126,-0.6 -1,-0.3 -2,-0.5 2,-0.1 0.931 98.3 141.9 66.9 46.6 -16.2 82.6 3.9 15 19 B G < - 0 0 26 -3,-0.8 2,-0.3 138,-0.1 138,-0.2 -0.153 42.9-128.4 -97.7-162.0 -15.9 81.1 0.4 16 20 B E E -B 152 0B 84 136,-1.3 136,-1.6 -2,-0.1 2,-0.1 -0.983 30.9 -89.0-151.4 148.1 -15.0 82.9 -2.8 17 21 B E E -B 151 0B 99 -2,-0.3 134,-0.2 134,-0.2 2,-0.2 -0.372 46.1-133.9 -60.4 134.8 -16.7 83.1 -6.2 18 22 B A - 0 0 3 132,-2.6 132,-0.1 49,-0.1 -1,-0.1 -0.572 25.0 -94.4 -91.3 156.6 -15.6 80.3 -8.5 19 23 B V > - 0 0 44 -2,-0.2 3,-2.0 -10,-0.1 4,-0.3 -0.506 54.7 -96.2 -67.6 133.0 -14.5 80.6 -12.1 20 24 B P T 3 S+ 0 0 69 0, 0.0 -1,-0.1 0, 0.0 47,-0.1 -0.382 106.2 3.6 -55.9 117.1 -17.5 79.9 -14.4 21 25 B G T 3 S+ 0 0 16 -2,-0.2 -15,-0.5 45,-0.2 -16,-0.2 0.461 91.4 120.5 85.8 5.7 -17.4 76.3 -15.5 22 26 B S S < S+ 0 0 0 -3,-2.0 91,-0.1 1,-0.3 -3,-0.0 0.574 75.8 45.3 -78.7 -13.3 -14.3 75.2 -13.5 23 27 B W S > S+ 0 0 7 -4,-0.3 3,-1.7 90,-0.1 -1,-0.3 -0.654 71.4 174.4-128.8 70.8 -16.1 72.5 -11.5 24 28 B P T 3 S+ 0 0 4 0, 0.0 91,-1.7 0, 0.0 41,-0.2 0.490 71.2 58.6 -57.3 -13.2 -18.1 70.8 -14.3 25 29 B W T 3 S+ 0 0 1 89,-0.2 17,-2.0 91,-0.1 2,-0.4 0.547 77.5 112.1 -95.9 -9.1 -19.5 67.9 -12.2 26 30 B Q E < -K 41 0C 7 -3,-1.7 39,-0.5 15,-0.2 40,-0.3 -0.519 46.8-177.5 -69.6 119.5 -21.3 70.2 -9.7 27 31 B V E -K 40 0C 0 13,-2.2 13,-1.1 -2,-0.4 2,-0.5 -0.749 23.3-132.1-116.7 163.7 -25.1 69.9 -10.0 28 32 B S E -KL 39 63C 0 35,-1.6 35,-2.7 -2,-0.3 2,-0.6 -0.977 13.2-148.6-116.4 124.0 -28.0 71.6 -8.3 29 33 B L E +KL 38 62C 1 9,-3.1 8,-2.8 -2,-0.5 9,-1.2 -0.885 30.4 169.4 -94.1 118.0 -30.8 69.5 -7.0 30 34 B Q E -KL 36 61C 9 31,-2.5 31,-3.0 -2,-0.6 6,-0.2 -0.884 32.7-117.7-127.8 159.8 -34.1 71.5 -7.3 31 35 B D > - 0 0 40 4,-1.7 3,-1.1 -2,-0.3 29,-0.1 -0.173 48.5 -88.1 -81.0-174.3 -37.8 70.8 -6.9 32 36 B K T 3 S+ 0 0 132 1,-0.2 28,-0.1 2,-0.1 -1,-0.1 0.931 126.7 57.2 -62.6 -43.3 -40.2 71.2 -9.8 33 37 B T T 3 S- 0 0 111 1,-0.1 -1,-0.2 2,-0.1 0, 0.0 0.457 123.7 -98.1 -68.8 -2.9 -40.7 74.9 -9.0 34 38 B G S < S+ 0 0 37 -3,-1.1 2,-0.6 1,-0.2 -2,-0.1 0.535 72.3 143.8 100.2 7.1 -37.0 75.7 -9.2 35 39 B F - 0 0 105 1,-0.0 -4,-1.7 2,-0.0 2,-0.3 -0.736 42.5-140.3 -90.2 120.9 -35.8 75.7 -5.6 36 40 B H E +K 30 0C 18 -2,-0.6 -6,-0.3 -6,-0.2 3,-0.1 -0.561 30.9 162.4 -74.1 128.7 -32.3 74.4 -5.0 37 41 B F E + 0 0 4 -8,-2.8 219,-2.9 1,-0.4 2,-0.3 0.617 62.7 6.8-121.5 -22.8 -32.2 72.3 -1.8 38 42 B b E -K 29 0C 0 -9,-1.2 -9,-3.1 217,-0.2 -1,-0.4 -0.972 64.3-125.9-155.7 160.7 -29.0 70.3 -2.2 39 43 B G E +K 28 0C 1 151,-3.5 12,-0.4 -2,-0.3 2,-0.3 -0.342 27.1 179.5-100.2-175.5 -25.9 70.0 -4.4 40 44 B G E -K 27 0C 0 -13,-1.1 -13,-2.2 10,-0.1 2,-0.4 -0.981 20.8-119.6-171.5 176.3 -24.5 67.0 -6.1 41 45 B S E -KM 26 49C 0 8,-2.0 8,-2.7 -2,-0.3 2,-0.3 -0.996 16.7-132.1-138.9 135.9 -21.8 65.6 -8.4 42 46 B L E + M 0 48C 0 -17,-2.0 75,-2.0 -2,-0.4 6,-0.2 -0.648 20.3 177.9 -81.4 133.5 -21.9 63.8 -11.8 43 47 B I S S- 0 0 18 4,-2.1 2,-0.3 1,-0.3 5,-0.2 0.520 72.7 -18.5-109.9 -13.7 -19.7 60.7 -11.8 44 48 B N S S- 0 0 41 3,-1.1 -1,-0.3 71,-0.1 3,-0.3 -0.902 89.1 -70.8-170.8-172.7 -20.7 59.8 -15.4 45 49 B E S S+ 0 0 90 -2,-0.3 63,-2.7 1,-0.2 3,-0.1 0.647 127.2 28.5 -73.9 -15.1 -23.4 60.7 -18.0 46 50 B N S S+ 0 0 62 61,-0.2 58,-1.9 1,-0.1 2,-0.4 0.331 111.1 69.7-125.3 1.3 -26.3 58.9 -16.4 47 51 B W E - N 0 103C 12 -3,-0.3 -4,-2.1 56,-0.2 -3,-1.1 -0.984 48.2-176.7-133.1 138.6 -25.4 58.9 -12.7 48 52 B V E -MN 42 102C 0 54,-1.8 54,-3.0 -2,-0.4 2,-0.4 -0.932 14.6-148.5-125.0 143.3 -25.2 61.5 -10.0 49 53 B V E +MN 41 101C 4 -8,-2.7 -8,-2.0 -2,-0.3 2,-0.2 -0.962 30.8 145.2-115.7 135.2 -24.0 61.0 -6.4 50 54 B T E - N 0 100C 0 50,-2.2 50,-2.1 -2,-0.4 2,-0.3 -0.770 49.6 -61.4-147.6-169.1 -25.5 63.1 -3.5 51 55 B A > - 0 0 0 -12,-0.4 3,-0.8 48,-0.3 5,-0.4 -0.646 29.2-139.7 -88.5 145.8 -26.4 62.8 0.2 52 56 B A G > S+ 0 0 8 -2,-0.3 3,-1.3 1,-0.2 -1,-0.1 0.848 102.8 62.2 -69.7 -32.8 -29.0 60.4 1.5 53 57 B H G 3 S+ 0 0 24 1,-0.2 -1,-0.2 2,-0.1 202,-0.1 0.628 84.6 78.9 -69.0 -12.4 -30.4 63.0 3.9 54 58 B b G < S- 0 0 2 -3,-0.8 -1,-0.2 1,-0.1 -2,-0.2 0.806 89.8-144.2 -66.7 -26.1 -31.3 65.2 0.9 55 59 B G < - 0 0 44 -3,-1.3 -2,-0.1 -4,-0.3 -3,-0.1 0.857 24.1-172.3 65.4 40.0 -34.4 63.1 0.4 56 60 B V - 0 0 12 -5,-0.4 2,-0.2 -4,-0.1 -1,-0.2 -0.304 3.3-174.8 -65.7 140.8 -34.3 63.3 -3.4 57 61 B T > - 0 0 68 26,-0.0 3,-1.0 4,-0.0 24,-0.1 -0.737 41.3 -95.4-127.5 179.2 -37.4 61.9 -5.3 58 62 B T T 3 S+ 0 0 87 -2,-0.2 23,-0.3 1,-0.2 -2,-0.1 0.478 118.3 62.4 -76.8 -3.3 -38.4 61.3 -8.9 59 63 B S T 3 S+ 0 0 54 21,-0.1 -1,-0.2 2,-0.1 2,-0.1 0.467 90.0 88.6 -98.3 -4.2 -40.3 64.6 -9.1 60 64 B D S < S- 0 0 15 -3,-1.0 21,-0.7 -29,-0.1 2,-0.3 -0.402 70.4-130.8 -87.8 167.7 -37.1 66.6 -8.5 61 65 B V E -LO 30 80C 18 -31,-3.0 -31,-2.5 19,-0.1 2,-0.6 -0.946 3.3-140.6-128.5 147.4 -34.6 67.9 -11.1 62 66 B V E -LO 29 79C 0 17,-2.7 17,-3.2 -2,-0.3 2,-0.7 -0.908 19.7-160.6-102.7 114.8 -30.9 67.8 -11.7 63 67 B V E -LO 28 78C 0 -35,-2.7 -35,-1.6 -2,-0.6 3,-0.3 -0.885 12.7-174.5-102.3 112.4 -29.6 71.1 -13.1 64 68 B A E + O 0 77C 1 13,-2.8 13,-2.3 -2,-0.7 -37,-0.1 -0.753 59.6 31.2-106.3 155.5 -26.2 70.8 -14.8 65 69 B G S S+ 0 0 17 -39,-0.5 2,-0.2 48,-0.3 -1,-0.2 0.556 84.3 147.4 78.4 12.1 -24.0 73.5 -16.3 66 70 B E + 0 0 26 -3,-0.3 -1,-0.3 -40,-0.3 -45,-0.2 -0.555 15.1 147.0 -86.6 141.9 -25.2 76.1 -13.8 67 71 B F + 0 0 15 1,-0.3 83,-1.1 -2,-0.2 2,-0.7 0.569 68.7 38.1-132.2 -62.3 -23.2 79.0 -12.3 68 72 B D B > -Q 149 0D 23 81,-0.2 3,-0.8 1,-0.1 -1,-0.3 -0.922 59.0-168.3-104.7 111.7 -25.3 82.1 -11.6 69 73 B Q T 3 S+ 0 0 48 79,-2.8 -1,-0.1 -2,-0.7 80,-0.1 0.682 87.8 58.7 -73.5 -18.1 -28.7 81.1 -10.3 70 74 B G T 3 S+ 0 0 54 78,-0.2 -1,-0.2 -3,-0.1 79,-0.1 0.593 100.9 71.1 -84.4 -12.9 -30.0 84.7 -10.7 71 75 B S < - 0 0 44 -3,-0.8 0, 0.0 77,-0.2 0, 0.0 -0.162 52.3-175.5 -89.7-174.5 -29.1 84.5 -14.4 72 76 B S + 0 0 103 -2,-0.1 -3,-0.1 3,-0.0 4,-0.0 0.103 68.8 83.8-176.1 33.1 -30.9 82.6 -17.2 73 77 B S S S+ 0 0 111 2,-0.1 2,-0.3 0, 0.0 -2,-0.0 0.383 70.0 95.0-116.8 -15.6 -28.7 83.3 -20.3 74 78 B E S S- 0 0 46 -6,-0.2 2,-0.7 1,-0.0 -8,-0.0 -0.620 85.4-120.8 -74.1 136.0 -26.3 80.5 -19.3 75 79 B K + 0 0 164 -2,-0.3 2,-0.2 -10,-0.1 -2,-0.1 -0.793 43.1 171.6 -91.3 116.7 -27.3 77.3 -21.1 76 80 B I - 0 0 48 -2,-0.7 2,-0.5 -4,-0.0 -11,-0.2 -0.678 29.5-126.5-113.8 169.9 -28.1 74.7 -18.5 77 81 B Q E -O 64 0C 47 -13,-2.3 -13,-2.8 -2,-0.2 2,-0.8 -0.987 9.9-158.0-126.3 120.4 -29.5 71.2 -18.7 78 82 B K E -O 63 0C 114 -2,-0.5 2,-0.3 -15,-0.2 -15,-0.2 -0.880 21.5-169.7 -99.2 102.6 -32.5 70.2 -16.5 79 83 B L E -O 62 0C 11 -17,-3.2 -17,-2.7 -2,-0.8 2,-0.2 -0.751 13.9-132.6 -98.7 140.0 -32.4 66.4 -16.3 80 84 B K E -O 61 0C 133 -2,-0.3 25,-2.5 -19,-0.2 26,-0.9 -0.621 17.5-122.6 -90.8 151.3 -35.1 64.2 -14.9 81 85 B I E -P 104 0C 8 -21,-0.7 23,-0.3 -23,-0.3 3,-0.1 -0.814 22.1-177.7 -94.2 127.6 -34.5 61.4 -12.3 82 86 B A E S+ 0 0 55 21,-2.8 2,-0.3 -2,-0.5 22,-0.2 0.810 72.0 2.7 -91.2 -35.3 -35.6 57.9 -13.4 83 87 B K E -P 103 0C 117 20,-1.8 20,-3.1 -26,-0.1 2,-0.5 -0.995 58.7-142.3-155.9 148.8 -34.7 56.2 -10.1 84 88 B V E -P 102 0C 43 -2,-0.3 2,-0.6 18,-0.2 18,-0.2 -0.931 9.9-165.0-113.0 127.8 -33.3 57.0 -6.6 85 89 B F E -P 101 0C 37 16,-3.1 16,-2.6 -2,-0.5 2,-0.3 -0.821 8.4-172.7-115.5 91.7 -30.9 54.6 -4.9 86 90 B K E -P 100 0C 104 -2,-0.6 2,-0.4 14,-0.2 14,-0.2 -0.623 39.4-100.8 -79.7 140.1 -30.6 55.4 -1.2 87 91 B N > - 0 0 6 12,-1.9 3,-2.1 -2,-0.3 12,-0.1 -0.498 27.4-142.5 -64.8 117.1 -27.9 53.5 0.7 88 92 B S T 3 S+ 0 0 98 -2,-0.4 -1,-0.2 1,-0.3 -2,-0.0 0.764 98.8 57.7 -51.2 -30.3 -29.8 50.7 2.5 89 93 B K T 3 S+ 0 0 151 8,-0.1 2,-0.4 2,-0.1 -1,-0.3 0.185 76.8 131.5 -91.0 20.8 -27.4 51.0 5.4 90 94 B Y < - 0 0 38 -3,-2.1 2,-0.6 9,-0.1 7,-0.2 -0.592 40.3-162.0 -77.5 125.1 -28.2 54.7 6.0 91 95 B N B >> -R 96 0E 61 5,-1.6 4,-2.8 -2,-0.4 5,-0.9 -0.935 13.1-163.8-112.8 118.2 -29.0 55.6 9.6 92 96 B S T 45S+ 0 0 91 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.728 89.7 63.5 -68.4 -25.8 -30.9 58.9 10.2 93 97 B L T 45S+ 0 0 150 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.948 122.1 17.2 -64.4 -48.6 -29.9 58.7 13.9 94 98 B T T 45S- 0 0 38 2,-0.1 -2,-0.2 -3,-0.1 -1,-0.1 0.653 93.5-129.4-100.8 -17.7 -26.2 58.9 13.2 95 99 B I T ><5 + 0 0 28 -4,-2.8 3,-0.5 1,-0.3 2,-0.3 0.795 56.4 153.1 68.9 30.9 -26.2 60.3 9.6 96 100 B N B 3 < +R 91 0E 31 -5,-0.9 -5,-1.6 1,-0.2 -1,-0.3 -0.689 56.2 22.2 -93.4 144.9 -23.8 57.4 8.7 97 101 B N T 3 S+ 0 0 33 -2,-0.3 2,-1.6 77,-0.2 -10,-0.2 0.876 79.3 177.4 64.9 40.9 -23.6 56.0 5.1 98 102 B D < + 0 0 1 -3,-0.5 2,-0.3 76,-0.2 -1,-0.2 -0.592 29.6 113.6 -80.8 84.7 -25.1 59.3 3.9 99 103 B I - 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