==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 05-JUL-05 2A7J . COMPND 2 MOLECULE: ELASTASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: SUS SCROFA; . AUTHOR C.MUELLER-DIECKMANN,S.PANJIKAR,P.A.TUCKER,M.S.WEISS . 240 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10184.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 155 64.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 83 34.6 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 . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 2.5 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 . 21 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 9 3.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 . 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 1 0 0 0 0 1 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 . 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 0 PARALLEL BRIDGES PER LADDER . 6 2 2 6 1 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 1 1 0 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 V > 0 0 0 0, 0.0 3,-0.6 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 122.4 11.1 -4.4 -1.5 2 2 A V B 3 +A 182 0A 4 180,-2.6 180,-2.0 1,-0.2 134,-0.2 -0.780 360.0 11.4 -92.2 134.5 14.6 -5.1 -2.7 3 3 A G T 3 S+ 0 0 40 132,-0.7 146,-0.3 -2,-0.4 -1,-0.2 0.807 98.1 142.2 68.1 30.1 15.9 -8.6 -1.9 4 4 A G < - 0 0 22 -3,-0.6 2,-0.3 131,-0.1 144,-0.2 -0.311 44.5-136.7 -90.0 178.1 12.5 -9.8 -0.9 5 5 A T E -B 147 0B 85 142,-2.7 142,-2.7 -2,-0.1 2,-0.3 -0.934 39.4 -86.4-128.0 157.4 10.7 -13.0 -1.4 6 6 A E E -B 146 0B 100 -2,-0.3 140,-0.3 140,-0.2 2,-0.1 -0.483 45.9-128.1 -66.8 127.8 7.1 -13.5 -2.4 7 7 A A - 0 0 0 138,-2.5 2,-0.2 -2,-0.3 138,-0.1 -0.436 25.3-106.1 -68.5 141.7 4.9 -13.4 0.6 8 8 A Q > - 0 0 134 -2,-0.1 3,-2.0 1,-0.1 4,-0.5 -0.531 39.2-108.9 -62.3 144.0 2.5 -16.3 1.1 9 9 A R T 3 S+ 0 0 105 1,-0.3 -1,-0.1 -2,-0.2 3,-0.1 0.649 114.0 35.6 -51.1 -29.2 -1.0 -14.9 0.3 10 10 A N T 3 S+ 0 0 89 1,-0.1 -1,-0.3 99,-0.0 99,-0.0 0.228 89.3 93.7-118.4 18.3 -2.2 -15.0 3.9 11 11 A S S < S+ 0 0 50 -3,-2.0 -2,-0.1 1,-0.2 -1,-0.1 0.874 97.3 26.4 -74.5 -39.1 0.9 -14.1 5.8 12 12 A W > + 0 0 24 -4,-0.5 3,-1.9 1,-0.1 -1,-0.2 -0.606 66.9 163.6-128.8 64.1 0.3 -10.4 6.1 13 13 A P T 3 S+ 0 0 29 0, 0.0 97,-1.5 0, 0.0 45,-0.3 0.591 72.4 61.4 -68.6 -10.4 -3.4 -9.9 5.9 14 14 A S T 3 S+ 0 0 7 95,-0.2 20,-2.9 97,-0.1 2,-0.2 0.580 79.2 108.2 -88.7 -9.5 -3.3 -6.3 7.3 15 15 A Q E < -I 33 0C 5 -3,-1.9 43,-0.5 18,-0.2 44,-0.4 -0.481 50.3-174.4 -67.1 132.4 -1.2 -5.1 4.4 16 16 A I E -I 32 0C 0 16,-2.4 16,-0.9 -2,-0.2 2,-0.5 -0.852 24.3-128.5-122.4 162.5 -3.0 -2.9 2.0 17 17 A S E -IJ 31 56C 0 39,-2.3 39,-2.6 -2,-0.3 2,-0.6 -0.960 17.8-154.5-107.4 122.5 -2.3 -1.3 -1.3 18 18 A L E -IJ 30 55C 0 12,-3.3 11,-3.1 -2,-0.5 12,-1.9 -0.892 23.5-178.8 -98.8 123.7 -2.9 2.4 -1.5 19 19 A Q E -IJ 28 54C 9 35,-2.9 35,-2.5 -2,-0.6 2,-0.3 -0.853 18.8-144.9-126.8 153.4 -3.6 3.4 -5.0 20 20 A Y E -IJ 27 53C 58 7,-2.6 7,-2.6 -2,-0.3 2,-0.3 -0.916 29.8-103.3-119.2 154.8 -4.4 6.5 -6.9 21 21 A R E +I 26 0C 110 31,-2.1 2,-0.4 -2,-0.3 31,-0.3 -0.549 39.5 176.4 -75.3 128.0 -6.6 7.1 -9.9 22 22 A S E > -I 25 0C 41 3,-3.2 3,-2.1 -2,-0.3 2,-0.2 -0.917 59.9 -51.8-137.6 108.8 -4.6 7.5 -13.1 23 23 A G T 3 S- 0 0 73 -2,-0.4 -1,-0.0 1,-0.3 -2,-0.0 -0.448 120.2 -22.3 62.2-127.6 -6.6 7.9 -16.2 24 24 A S T 3 S+ 0 0 111 -2,-0.2 -1,-0.3 -3,-0.1 2,-0.2 0.325 133.8 59.1 -93.1 7.0 -9.1 5.0 -16.4 25 25 A S E < S-I 22 0C 61 -3,-2.1 -3,-3.2 -5,-0.0 2,-0.4 -0.568 76.9-116.2-126.8-174.7 -6.9 3.0 -14.1 26 26 A W E -I 21 0C 75 -5,-0.3 2,-0.5 -2,-0.2 -5,-0.2 -0.960 19.5-155.7-127.3 144.6 -5.4 2.8 -10.6 27 27 A A E -I 20 0C 25 -7,-2.6 -7,-2.6 -2,-0.4 2,-0.2 -0.983 20.9-120.6-124.3 131.4 -1.8 2.8 -9.7 28 28 A H E +I 19 0C 17 -2,-0.5 -9,-0.3 -9,-0.3 3,-0.1 -0.477 39.2 160.8 -60.9 134.0 -0.3 1.4 -6.6 29 29 A T E + 0 0 23 -11,-3.1 2,-0.3 1,-0.4 157,-0.2 0.624 56.2 0.6-124.5 -30.4 1.6 4.1 -4.7 30 30 A a E -I 18 0C 4 -12,-1.9 -12,-3.3 157,-0.1 -1,-0.4 -0.970 60.0-116.1-154.2 163.5 2.1 3.0 -1.2 31 31 A G E +I 17 0C 0 157,-3.2 12,-0.4 -2,-0.3 2,-0.3 -0.389 30.0 178.2 -91.7 176.9 1.4 0.4 1.4 32 32 A G E -I 16 0C 0 -16,-0.9 -16,-2.4 -2,-0.1 2,-0.4 -0.945 26.3-117.4-165.8 172.3 -0.7 0.7 4.5 33 33 A T E -IK 15 41C 0 8,-2.7 8,-3.1 -2,-0.3 2,-0.5 -0.993 22.1-131.6-124.9 124.5 -1.9 -1.3 7.4 34 34 A L E + K 0 40C 0 -20,-2.9 78,-3.7 -2,-0.4 6,-0.2 -0.634 34.8 165.9 -70.1 121.7 -5.5 -2.0 8.0 35 35 A I E + 0 0 2 4,-2.8 2,-0.3 -2,-0.5 5,-0.2 0.615 66.4 14.4-118.3 -18.4 -6.0 -1.1 11.6 36 36 A R E > S- K 0 39C 87 3,-1.8 3,-1.6 74,-0.1 -1,-0.4 -0.917 90.0 -99.8-138.9 166.6 -9.8 -1.0 11.9 37 37 A Q T 3 S+ 0 0 88 -2,-0.3 66,-2.6 1,-0.3 64,-0.1 0.799 127.4 28.4 -61.3 -20.7 -12.3 -2.3 9.4 38 38 A N T 3 S+ 0 0 49 64,-0.2 61,-2.4 62,-0.1 2,-0.4 0.096 112.3 76.3-123.1 23.1 -12.6 1.3 8.2 39 39 A W E < -KL 36 98C 4 -3,-1.6 -4,-2.8 59,-0.2 -3,-1.8 -0.990 51.7-168.8-139.9 134.9 -9.2 2.7 9.0 40 40 A V E -KL 34 97C 0 57,-2.5 57,-3.1 -2,-0.4 2,-0.5 -0.954 13.4-145.8-117.8 137.3 -5.8 2.4 7.4 41 41 A M E +KL 33 96C 0 -8,-3.1 -8,-2.7 -2,-0.4 2,-0.2 -0.898 36.8 145.3 -97.2 127.1 -2.5 3.5 8.8 42 42 A T E - L 0 95C 0 53,-2.7 53,-2.3 -2,-0.5 2,-0.3 -0.711 51.1 -69.4-143.2-169.9 -0.1 4.7 6.2 43 43 A A > - 0 0 0 -12,-0.4 3,-0.9 51,-0.3 4,-0.5 -0.715 32.2-133.9 -89.6 140.3 2.7 7.3 5.8 44 44 A A G > S+ 0 0 0 -2,-0.3 3,-1.9 1,-0.2 4,-0.2 0.900 106.3 60.7 -54.1 -42.4 1.8 11.0 5.6 45 45 A H G > S+ 0 0 50 1,-0.3 3,-1.0 2,-0.2 4,-0.4 0.772 92.9 66.2 -64.5 -20.2 4.1 11.4 2.7 46 46 A a G < S+ 0 0 3 -3,-0.9 -1,-0.3 1,-0.3 -2,-0.2 0.767 108.3 38.8 -69.8 -22.4 1.9 8.9 0.7 47 47 A V G < S+ 0 0 14 -3,-1.9 -1,-0.3 -4,-0.5 -2,-0.2 0.150 80.3 102.1-120.1 22.5 -0.9 11.3 0.8 48 48 A D < + 0 0 57 -3,-1.0 2,-0.1 -4,-0.2 -1,-0.1 0.875 70.0 82.8 -66.3 -37.2 0.8 14.7 0.3 49 49 A R S S- 0 0 121 -4,-0.4 2,-1.9 -3,-0.2 0, 0.0 -0.466 89.6-123.9 -73.8 144.7 -0.4 14.6 -3.3 50 50 A E + 0 0 190 -2,-0.1 2,-0.1 2,-0.0 -1,-0.1 -0.308 63.2 140.4 -84.4 55.9 -4.0 15.7 -4.0 51 51 A L - 0 0 59 -2,-1.9 2,-0.7 -4,-0.0 -29,-0.1 -0.422 62.6-104.2 -98.3 166.1 -4.9 12.5 -5.7 52 52 A T - 0 0 90 -31,-0.3 -31,-2.1 -2,-0.1 2,-0.3 -0.858 48.2-164.1 -86.0 121.0 -7.9 10.3 -5.6 53 53 A F E +J 20 0C 11 -2,-0.7 21,-1.6 -33,-0.2 2,-0.3 -0.784 17.0 180.0-110.7 146.2 -7.0 7.4 -3.4 54 54 A R E -JM 19 73C 45 -35,-2.5 -35,-2.9 -2,-0.3 2,-0.4 -0.962 19.8-134.9-131.7 162.5 -8.4 4.0 -2.9 55 55 A V E -JM 18 72C 0 17,-3.2 17,-2.5 -2,-0.3 2,-0.5 -0.927 10.2-159.3-111.5 138.6 -7.4 1.2 -0.7 56 56 A V E -JM 17 71C 0 -39,-2.6 -39,-2.3 -2,-0.4 3,-0.3 -0.979 11.2-175.2-117.1 122.1 -7.2 -2.4 -1.7 57 57 A V E + M 0 70C 1 13,-2.3 13,-2.3 -2,-0.5 52,-0.1 -0.739 68.5 33.9-106.1 160.1 -7.3 -5.0 1.0 58 58 A G S S+ 0 0 5 50,-0.6 2,-0.3 -43,-0.5 10,-0.3 0.828 86.8 149.5 65.3 29.5 -6.9 -8.7 0.3 59 59 A E + 0 0 19 -44,-0.4 -1,-0.2 -3,-0.3 3,-0.1 -0.751 17.1 152.0 -98.9 143.8 -4.5 -7.9 -2.4 60 60 A H + 0 0 5 -2,-0.3 85,-2.0 1,-0.3 2,-0.5 0.557 69.3 35.7-129.8 -48.9 -1.6 -10.1 -3.4 61 61 A N B > -O 144 0D 9 3,-0.3 3,-1.0 83,-0.2 -1,-0.3 -0.953 58.8-161.6-116.9 117.3 -0.8 -9.5 -7.1 62 62 A L T 3 S+ 0 0 40 81,-2.9 -1,-0.1 -2,-0.5 82,-0.1 0.694 94.0 45.6 -69.0 -14.1 -1.2 -6.0 -8.4 63 63 A N T 3 S+ 0 0 99 80,-0.2 2,-0.3 -3,-0.0 -1,-0.2 0.371 111.1 49.2-113.8 5.5 -1.3 -7.4 -11.9 64 64 A Q S < S- 0 0 120 -3,-1.0 2,-0.6 79,-0.2 -3,-0.3 -0.977 85.6-101.8-144.7 150.6 -3.7 -10.3 -11.6 65 65 A N - 0 0 134 -2,-0.3 -3,-0.1 1,-0.2 -6,-0.0 -0.638 31.7-177.4 -72.2 120.6 -7.1 -11.0 -10.1 66 66 A D - 0 0 25 -2,-0.6 -1,-0.2 -5,-0.2 -4,-0.0 0.563 35.1-129.5 -93.0 -13.3 -6.5 -12.8 -6.9 67 67 A G S S+ 0 0 61 1,-0.1 -2,-0.1 -3,-0.1 -8,-0.1 0.578 94.5 76.0 72.4 14.3 -10.2 -13.3 -6.1 68 68 A T + 0 0 24 -10,-0.3 -9,-0.1 40,-0.0 40,-0.1 0.409 62.7 120.2-130.4 -5.2 -9.7 -11.9 -2.7 69 69 A E - 0 0 26 -13,-0.1 2,-0.4 40,-0.0 -11,-0.2 -0.355 38.2-168.1 -71.7 143.1 -9.5 -8.1 -3.2 70 70 A Q E -M 57 0C 44 -13,-2.3 -13,-2.3 -2,-0.1 2,-0.5 -0.997 11.3-153.8-124.8 135.0 -11.8 -5.6 -1.7 71 71 A Y E +M 56 0C 116 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.914 17.5 174.3-112.8 133.2 -11.6 -2.1 -3.1 72 72 A V E -M 55 0C 6 -17,-2.5 -17,-3.2 -2,-0.5 -2,-0.0 -0.998 27.4-120.8-144.0 137.5 -12.6 0.8 -1.0 73 73 A G E -M 54 0C 32 -2,-0.4 27,-2.7 -19,-0.2 2,-0.7 -0.329 28.5-115.6 -69.7 153.9 -12.5 4.6 -1.4 74 74 A V E -N 99 0C 30 -21,-1.6 25,-0.2 25,-0.2 -21,-0.2 -0.861 32.6-179.9 -88.8 119.9 -10.7 6.8 1.0 75 75 A Q E + 0 0 106 23,-2.6 2,-0.3 -2,-0.7 24,-0.2 0.771 64.3 11.3 -91.3 -34.1 -13.2 9.0 2.7 76 76 A K E -N 98 0C 86 22,-1.6 22,-2.8 2,-0.0 2,-0.5 -0.987 59.7-152.9-150.6 142.4 -11.1 11.0 5.0 77 77 A I E -N 97 0C 66 -2,-0.3 2,-0.6 20,-0.2 20,-0.2 -0.971 8.1-172.9-120.8 121.1 -7.4 11.6 5.4 78 78 A V E -N 96 0C 25 18,-3.4 18,-2.9 -2,-0.5 2,-0.3 -0.921 8.6-170.1-117.2 102.4 -6.0 12.5 8.7 79 79 A V E -N 95 0C 44 -2,-0.6 16,-0.2 16,-0.3 14,-0.1 -0.663 39.9 -92.7 -88.0 145.8 -2.3 13.4 8.5 80 80 A H > - 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