==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER COMPLEX (HYDROLASE/INHIBITOR) 28-MAR-96 1MTN . COMPND 2 MOLECULE: ALPHA-CHYMOTRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR C.CAPASSO,M.RIZZI,E.MENEGATTI,P.ASCENZI,M.BOLOGNESI . 594 8 16 12 4 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24677.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 379 63.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 168 28.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 1.2 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 . 2 0.3 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 . 64 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 54 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 46 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.5 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 4 0 0 0 0 0 2 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 . 12 5 3 6 8 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 ANTIPARALLEL BRIDGES PER LADDER . 0 2 0 0 0 2 0 0 2 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 98 0, 0.0 117,-0.2 0, 0.0 202,-0.1 0.000 360.0 360.0 360.0 164.4 13.4 50.8 -10.3 2 2 A G + 0 0 1 115,-2.4 201,-1.6 200,-0.2 116,-0.1 0.749 360.0 107.6 60.1 31.3 17.1 51.1 -10.3 3 3 A V - 0 0 97 114,-0.4 2,-0.1 199,-0.2 -1,-0.1 -0.817 57.0-151.2-140.3 95.0 17.7 50.2 -13.9 4 4 A P - 0 0 8 0, 0.0 110,-0.1 0, 0.0 19,-0.1 -0.407 19.6-133.7 -73.8 145.2 18.7 53.1 -16.1 5 5 A A S S+ 0 0 59 108,-0.4 2,-0.6 1,-0.2 109,-0.1 0.883 103.3 46.3 -51.7 -45.0 18.0 53.4 -19.8 6 6 A I S S- 0 0 47 16,-0.7 -1,-0.2 107,-0.5 14,-0.0 -0.918 93.5-127.7-109.8 116.3 21.5 54.4 -20.1 7 7 A Q - 0 0 129 -2,-0.6 16,-0.1 1,-0.1 17,-0.1 -0.411 23.0-129.6 -66.3 129.7 24.1 52.4 -18.3 8 8 A P - 0 0 15 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 -0.306 25.8-127.0 -71.5 160.3 26.4 54.5 -16.2 9 9 A V - 0 0 83 -2,-0.1 2,-1.3 1,-0.0 11,-0.1 -0.949 63.2 -15.3-135.7 136.5 30.1 54.0 -16.6 10 10 A L 0 0 138 1,-0.5 9,-0.0 -2,-0.5 144,-0.0 -0.717 360.0 360.0 91.5 -65.1 33.1 53.2 -14.3 11 11 A S 0 0 24 -2,-1.3 -1,-0.5 6,-0.0 123,-0.1 0.733 360.0 360.0 -74.7 360.0 31.1 54.1 -11.4 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,-0.7 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 130.5 32.0 66.0 -5.1 14 17 B V B 3 +A 185 0A 14 171,-3.6 171,-1.6 1,-0.2 128,-0.1 -0.826 360.0 0.4 -94.2 122.1 35.6 66.3 -4.4 15 18 B N T 3 S+ 0 0 121 126,-0.7 -1,-0.2 -2,-0.6 2,-0.1 0.745 97.7 139.5 76.2 28.7 37.7 64.1 -6.7 16 19 B G < - 0 0 29 -3,-0.7 2,-0.4 125,-0.1 138,-0.2 -0.184 48.0-119.1 -92.5-175.9 34.8 62.7 -8.6 17 20 B E E -B 153 0B 65 136,-2.8 136,-2.3 -2,-0.1 2,-0.1 -0.967 30.7-100.0-128.1 147.4 34.5 62.1 -12.3 18 21 B E E -B 152 0B 99 -2,-0.4 134,-0.2 134,-0.2 2,-0.2 -0.402 45.7-129.7 -63.2 135.7 32.0 63.5 -14.7 19 22 B A - 0 0 1 132,-2.0 -1,-0.1 -2,-0.1 3,-0.1 -0.472 16.2 -98.4 -92.4 164.8 29.2 61.2 -15.4 20 23 B V > - 0 0 48 -2,-0.2 3,-2.8 -11,-0.1 4,-0.3 -0.621 52.8-100.2 -79.5 122.5 27.5 59.9 -18.5 21 24 B P T 3 S+ 0 0 68 0, 0.0 -1,-0.1 0, 0.0 47,-0.1 0.008 101.9 6.2 -44.2 145.2 24.4 61.8 -19.3 22 25 B G T 3 S+ 0 0 17 45,-0.3 -16,-0.7 44,-0.1 -17,-0.2 0.524 93.2 116.7 54.7 12.0 21.2 60.2 -18.3 23 26 B S S < S+ 0 0 1 -3,-2.8 -1,-0.1 1,-0.2 3,-0.1 0.690 77.2 42.6 -83.3 -13.7 23.0 57.4 -16.4 24 27 B W S > S+ 0 0 9 -4,-0.3 3,-1.6 1,-0.1 -1,-0.2 -0.627 72.4 170.5-124.0 64.1 21.6 58.3 -12.9 25 28 B P T 3 + 0 0 6 0, 0.0 91,-0.4 0, 0.0 41,-0.2 0.656 66.8 63.0 -51.5 -24.7 18.1 59.0 -14.0 26 29 B W T 3 S+ 0 0 0 89,-0.2 17,-2.0 91,-0.1 2,-0.3 0.726 79.9 103.8 -76.8 -25.3 16.7 59.2 -10.4 27 30 B Q E < +K 42 0C 11 -3,-1.6 39,-0.5 15,-0.2 15,-0.2 -0.415 47.9 175.2 -61.9 119.8 18.8 62.2 -9.5 28 31 B V E -K 41 0C 1 13,-1.7 13,-1.2 -2,-0.3 2,-0.4 -0.628 24.8-126.5-118.1 178.8 17.2 65.7 -9.4 29 32 B S E -KL 40 64C 0 35,-1.9 35,-2.2 11,-0.2 2,-0.6 -0.990 12.4-147.8-128.4 126.5 18.1 69.2 -8.5 30 33 B L E +KL 39 63C 0 9,-2.8 8,-2.1 -2,-0.4 9,-1.1 -0.890 29.2 170.4 -98.1 127.9 16.3 71.4 -6.1 31 34 B Q E -KL 37 62C 20 31,-2.5 31,-3.4 -2,-0.6 6,-0.2 -0.879 28.1-118.7-133.1 166.9 16.5 75.0 -6.9 32 35 B D > - 0 0 41 4,-1.9 3,-2.0 -2,-0.3 29,-0.1 -0.266 47.9 -83.5 -89.3-175.8 15.0 78.3 -5.9 33 36 B K T 3 S+ 0 0 179 1,-0.3 28,-0.0 2,-0.2 -1,-0.0 0.925 129.0 53.9 -54.4 -49.2 13.0 80.6 -7.9 34 37 B T T 3 S- 0 0 116 1,-0.1 -1,-0.3 2,-0.0 0, 0.0 0.465 123.9-104.6 -68.9 2.9 16.1 82.2 -9.5 35 38 B G < + 0 0 36 -3,-2.0 2,-0.3 1,-0.2 -2,-0.2 0.734 67.4 158.0 82.9 18.6 17.1 78.8 -10.5 36 39 B F - 0 0 48 1,-0.0 -4,-1.9 2,-0.0 2,-0.6 -0.633 35.7-136.5 -84.8 131.0 19.8 78.5 -7.8 37 40 B H E +K 31 0C 3 -2,-0.3 -6,-0.2 -6,-0.2 3,-0.1 -0.812 36.2 156.0 -90.2 121.8 20.8 74.9 -6.9 38 41 B F E + 0 0 16 -8,-2.1 221,-2.3 -2,-0.6 2,-0.3 0.595 59.3 8.7-122.4 -11.7 21.1 74.2 -3.3 39 42 B b E -K 30 0C 0 -9,-1.1 -9,-2.8 219,-0.2 -1,-0.3 -0.988 60.3-122.4-162.8 159.3 20.6 70.5 -2.8 40 43 B G E -K 29 0C 3 151,-3.1 12,-0.4 -2,-0.3 2,-0.3 -0.387 26.4-178.9 -95.2 175.9 20.2 67.1 -4.6 41 44 B G E -K 28 0C 0 -13,-1.2 -13,-1.7 10,-0.1 2,-0.4 -0.959 19.3-122.4-163.0 171.6 17.3 64.7 -4.3 42 45 B S E -KM 27 50C 0 8,-1.7 8,-2.2 -2,-0.3 2,-0.5 -0.986 16.1-128.0-131.1 144.5 16.2 61.3 -5.6 43 46 B L E + M 0 49C 2 -17,-2.0 75,-2.7 -2,-0.4 6,-0.2 -0.737 24.8 173.2 -86.5 131.7 13.2 60.2 -7.5 44 47 B I E S- 0 0 18 4,-2.8 2,-0.3 1,-0.5 73,-0.2 0.528 71.2 -26.2-113.0 -7.8 11.4 57.2 -5.9 45 48 B N E > S- M 0 48C 35 3,-0.8 3,-0.8 71,-0.1 -1,-0.5 -0.894 87.6 -67.7 175.1 178.9 8.4 57.2 -8.2 46 49 B E T 3 S+ 0 0 88 -2,-0.3 63,-2.7 1,-0.2 3,-0.1 0.533 128.8 33.4 -68.6 -5.6 6.6 59.8 -10.4 47 50 B N T 3 S+ 0 0 59 61,-0.2 58,-4.1 1,-0.2 2,-0.4 0.444 106.4 71.8-126.4 -2.8 5.2 61.7 -7.4 48 51 B W E < -MN 45 104C 15 -3,-0.8 -4,-2.8 56,-0.2 -3,-0.8 -0.990 46.2-172.0-135.0 136.5 7.8 61.6 -4.7 49 52 B V E -MN 43 103C 0 54,-2.1 54,-3.8 -2,-0.4 2,-0.5 -0.964 12.1-153.4-121.2 127.2 11.2 62.9 -4.0 50 53 B V E +MN 42 102C 2 -8,-2.2 -8,-1.7 -2,-0.4 2,-0.3 -0.856 31.5 147.7 -99.8 121.0 13.4 61.9 -1.1 51 54 B T E - N 0 101C 0 50,-2.9 50,-2.6 -2,-0.5 2,-0.1 -0.876 47.4 -68.7-143.5-178.6 15.9 64.5 0.1 52 55 B A > - 0 0 1 -12,-0.4 3,-0.9 -2,-0.3 5,-0.4 -0.407 31.4-134.7 -77.6 148.3 17.6 65.7 3.3 53 56 B A G > S+ 0 0 6 1,-0.2 3,-1.4 2,-0.1 4,-0.1 0.876 101.3 58.4 -68.3 -41.2 15.8 67.4 6.0 54 57 B H G 3 S+ 0 0 9 1,-0.2 -1,-0.2 42,-0.1 204,-0.1 0.546 82.6 83.3 -72.4 2.3 18.3 70.1 6.5 55 58 B b G < S- 0 0 3 -3,-0.9 -1,-0.2 -15,-0.1 -2,-0.1 0.787 90.0-142.4 -73.0 -23.4 18.0 71.3 3.0 56 59 B G < - 0 0 39 -3,-1.4 -2,-0.1 -4,-0.3 -3,-0.1 0.873 24.2-168.1 68.3 37.8 15.0 73.2 4.2 57 60 B V - 0 0 12 -5,-0.4 2,-0.3 -4,-0.1 -1,-0.1 -0.175 4.1-168.7 -60.8 150.0 12.9 72.6 1.2 58 61 B T > - 0 0 56 26,-0.0 3,-3.5 45,-0.0 24,-0.1 -0.986 39.3-101.7-143.4 152.8 9.7 74.6 0.7 59 62 B T T 3 S+ 0 0 93 -2,-0.3 23,-0.5 1,-0.3 -2,-0.1 0.570 118.7 59.3 -45.7 -15.8 6.7 74.6 -1.4 60 63 B S T 3 S+ 0 0 75 21,-0.1 -1,-0.3 2,-0.1 2,-0.1 0.368 87.7 88.3-102.0 5.7 8.3 77.4 -3.4 61 64 B D S < S- 0 0 22 -3,-3.5 21,-0.6 -29,-0.1 2,-0.4 -0.468 73.2-123.8 -92.0 175.8 11.4 75.6 -4.4 62 65 B V E -LO 31 81C 33 -31,-3.4 -31,-2.5 -2,-0.1 2,-0.5 -0.955 4.4-141.4-129.3 145.0 11.6 73.6 -7.6 63 66 B V E -LO 30 80C 1 17,-1.9 17,-2.9 -2,-0.4 2,-0.6 -0.777 19.3-162.7 -96.2 136.3 12.4 70.1 -8.5 64 67 B V E +LO 29 79C 4 -35,-2.2 -35,-1.9 -2,-0.5 2,-0.3 -0.901 10.8 176.2-130.6 115.1 14.3 69.6 -11.5 65 68 B A E + O 0 78C 2 13,-2.5 13,-2.7 -2,-0.6 -37,-0.1 -0.791 56.3 40.9-109.2 151.2 14.6 66.4 -13.3 66 69 B G S S+ 0 0 18 -39,-0.5 10,-0.2 48,-0.3 -1,-0.1 0.128 80.7 122.9 107.7 -23.1 16.3 65.5 -16.6 67 70 B E + 0 0 36 11,-0.2 -45,-0.3 1,-0.1 -1,-0.2 0.105 22.4 155.6 -69.4 179.5 19.5 67.6 -16.4 68 71 B F S S+ 0 0 24 81,-0.2 83,-2.2 1,-0.1 2,-0.7 0.084 77.3 50.9-171.1 -42.5 23.1 66.9 -16.5 69 72 B D B -Q 150 0D 25 81,-0.2 81,-0.2 1,-0.1 3,-0.2 -0.934 58.2-173.4-116.9 109.6 24.5 70.1 -17.6 70 73 B Q S S+ 0 0 54 79,-4.0 2,-0.9 -2,-0.7 -1,-0.1 0.674 79.0 69.6 -69.7 -22.6 23.2 72.9 -15.5 71 74 B G S S+ 0 0 42 78,-0.3 2,-0.4 -3,-0.1 -1,-0.2 -0.586 70.1 118.5-101.0 66.8 25.0 75.4 -17.9 72 75 B S - 0 0 54 -2,-0.9 3,-0.2 -3,-0.2 -3,-0.0 -0.890 64.4-138.9-139.8 104.8 22.8 75.0 -20.9 73 76 B S S S- 0 0 138 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.768 93.4 -12.1 -24.9 -44.5 20.7 77.8 -22.4 74 77 B S S S+ 0 0 109 -3,-0.1 -1,-0.2 2,-0.0 2,-0.1 -0.864 70.7 166.5-168.2 130.4 18.1 75.2 -22.8 75 78 B E - 0 0 77 -2,-0.3 2,-0.2 -3,-0.2 -8,-0.1 -0.298 50.1 -82.5-119.7-153.2 17.9 71.4 -22.5 76 79 B K S S+ 0 0 188 -10,-0.2 2,-0.3 -2,-0.1 -2,-0.0 -0.510 74.5 131.7-119.6 64.4 15.1 68.8 -22.3 77 80 B I - 0 0 50 -2,-0.2 2,-0.5 -11,-0.0 -11,-0.2 -0.736 51.6-116.7-118.1 168.8 14.2 68.7 -18.6 78 81 B Q E -O 65 0C 47 -13,-2.7 -13,-2.5 -2,-0.3 2,-0.7 -0.861 12.2-162.4-110.6 129.9 11.3 68.9 -16.3 79 82 B K E -O 64 0C 163 -2,-0.5 2,-0.3 -15,-0.2 -15,-0.2 -0.914 22.0-169.8-104.1 106.3 10.6 71.6 -13.7 80 83 B L E -O 63 0C 4 -17,-2.9 -17,-1.9 -2,-0.7 2,-0.3 -0.687 15.0-126.7-105.0 156.1 8.2 70.2 -11.2 81 84 B K E -O 62 0C 151 -2,-0.3 25,-3.5 -19,-0.2 2,-0.7 -0.728 23.1-113.1 -99.8 147.4 6.3 71.9 -8.5 82 85 B I E -P 105 0C 9 -21,-0.6 23,-0.2 -23,-0.5 3,-0.1 -0.657 27.1-180.0 -84.1 113.3 6.1 71.0 -4.9 83 86 B A E - 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