==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 04-OCT-99 1QMN . COMPND 2 MOLECULE: ALPHA-1-ANTICHYMOTRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.GOOPTU,B.HAZES,D.A.LOMAS . 365 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17732.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 267 73.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 2.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 95 26.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.8 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 . 35 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 82 22.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.1 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 1 1 0 0 1 1 3 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 1 1 2 1 1 3 1 2 0 2 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 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 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 26 A L >> 0 0 154 0, 0.0 3,-1.5 0, 0.0 4,-0.8 0.000 360.0 360.0 360.0-156.0 1.6 -15.7 -0.1 2 27 A A H 3> + 0 0 24 1,-0.3 4,-1.8 2,-0.2 5,-0.2 0.641 360.0 72.8 -69.7 -13.3 1.7 -11.9 -0.5 3 28 A S H 3> S+ 0 0 89 1,-0.2 4,-1.4 2,-0.2 -1,-0.3 0.730 94.7 54.1 -71.4 -20.9 -1.9 -11.9 0.8 4 29 A A H <> S+ 0 0 4 -3,-1.5 4,-2.8 2,-0.2 -2,-0.2 0.911 106.5 49.4 -76.5 -44.3 -0.4 -12.6 4.1 5 30 A N H X S+ 0 0 20 -4,-0.8 4,-1.4 2,-0.2 -2,-0.2 0.845 114.1 44.7 -64.4 -36.5 2.0 -9.6 4.0 6 31 A V H X S+ 0 0 5 -4,-1.8 4,-1.7 348,-0.2 -1,-0.2 0.894 113.3 50.6 -75.1 -38.9 -0.9 -7.2 3.1 7 32 A D H X S+ 0 0 63 -4,-1.4 4,-1.7 1,-0.2 -2,-0.2 0.940 110.6 49.9 -60.7 -48.4 -3.2 -8.7 5.7 8 33 A F H X S+ 0 0 0 -4,-2.8 4,-1.8 47,-0.3 -1,-0.2 0.848 106.4 57.9 -58.8 -37.4 -0.4 -8.3 8.3 9 34 A A H X S+ 0 0 0 -4,-1.4 4,-2.1 1,-0.2 -1,-0.2 0.923 107.7 42.7 -63.1 -48.4 0.1 -4.7 7.3 10 35 A F H X S+ 0 0 11 -4,-1.7 4,-2.0 1,-0.2 -1,-0.2 0.845 112.3 55.0 -69.2 -31.7 -3.5 -3.5 7.9 11 36 A S H X S+ 0 0 20 -4,-1.7 4,-1.1 -5,-0.2 -1,-0.2 0.889 109.5 47.1 -66.5 -39.8 -3.7 -5.4 11.2 12 37 A L H >X S+ 0 0 1 -4,-1.8 4,-2.0 1,-0.2 3,-0.6 0.950 109.5 53.8 -65.3 -50.3 -0.6 -3.7 12.5 13 38 A Y H 3X S+ 0 0 5 -4,-2.1 4,-2.2 1,-0.2 5,-0.2 0.874 103.6 56.1 -51.5 -46.1 -1.9 -0.2 11.4 14 39 A K H 3X S+ 0 0 132 -4,-2.0 4,-1.1 1,-0.2 -1,-0.2 0.872 110.3 45.2 -56.9 -39.9 -5.1 -0.7 13.4 15 40 A Q H > - 0 0 2 -2,-0.3 4,-1.4 330,-0.2 3,-1.2 -0.870 17.4-169.8-115.0 96.0 7.7 -0.5 6.7 29 54 A P H 3> S+ 0 0 3 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.853 83.3 57.8 -50.1 -49.4 5.7 -3.8 6.9 30 55 A P H 3> S+ 0 0 10 0, 0.0 4,-1.4 0, 0.0 5,-0.1 0.739 106.3 51.5 -59.9 -21.1 8.1 -6.0 4.8 31 56 A S H <> S+ 0 0 0 -3,-1.2 4,-1.8 2,-0.2 5,-0.2 0.892 112.3 44.1 -79.7 -43.8 11.0 -5.2 7.3 32 57 A I H X S+ 0 0 2 -4,-1.4 4,-1.6 2,-0.2 5,-0.1 0.852 114.5 51.0 -68.7 -35.1 8.9 -6.1 10.3 33 58 A S H X S+ 0 0 3 -4,-2.7 4,-1.8 2,-0.2 -2,-0.2 0.914 111.6 45.5 -68.4 -45.5 7.7 -9.3 8.6 34 59 A T H X S+ 0 0 0 -4,-1.4 4,-2.0 -5,-0.2 -2,-0.2 0.863 110.3 53.8 -67.1 -39.3 11.2 -10.5 7.6 35 60 A A H X S+ 0 0 15 -4,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.940 110.2 46.8 -61.8 -47.0 12.7 -9.8 11.0 36 61 A L H X S+ 0 0 11 -4,-1.6 4,-2.5 1,-0.2 -1,-0.2 0.890 114.8 46.1 -63.0 -40.0 10.1 -11.9 12.8 37 62 A A H < S+ 0 0 0 -4,-1.8 4,-0.4 2,-0.2 -1,-0.2 0.792 108.8 56.6 -72.1 -27.7 10.4 -14.8 10.3 38 63 A F H >< S+ 0 0 2 -4,-2.0 3,-0.8 1,-0.2 -2,-0.2 0.917 111.0 44.8 -67.0 -42.0 14.2 -14.4 10.6 39 64 A L H >< S+ 0 0 22 -4,-2.2 3,-2.1 1,-0.2 -2,-0.2 0.927 102.4 63.9 -66.0 -47.2 13.7 -15.0 14.4 40 65 A S G >< S+ 0 0 0 -4,-2.5 3,-1.3 1,-0.3 -1,-0.2 0.597 83.0 83.8 -55.8 -10.5 11.3 -17.9 13.9 41 66 A L G < S+ 0 0 29 -3,-0.8 -1,-0.3 -4,-0.4 -2,-0.2 0.802 97.1 36.3 -64.8 -31.1 14.2 -19.8 12.3 42 67 A G G < S+ 0 0 1 -3,-2.1 252,-1.4 -4,-0.2 253,-0.4 0.020 101.9 102.7-110.9 26.8 15.5 -20.9 15.7 43 68 A A < - 0 0 2 -3,-1.3 2,-0.3 251,-0.2 249,-0.2 -0.708 48.4-165.4-108.8 160.2 12.1 -21.3 17.3 44 69 A H >> - 0 0 88 247,-1.7 3,-1.0 -2,-0.2 4,-0.6 -0.984 43.8 -17.6-146.0 154.9 10.1 -24.5 18.1 45 70 A N H >> S+ 0 0 110 -2,-0.3 4,-2.5 1,-0.2 3,-0.8 -0.143 122.6 0.5 54.0-141.4 6.6 -25.6 19.1 46 71 A T H 3> S+ 0 0 70 1,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.815 133.7 54.6 -46.9 -40.6 4.1 -23.1 20.5 47 72 A T H <> S+ 0 0 2 -3,-1.0 4,-1.2 1,-0.2 -1,-0.3 0.917 112.5 44.8 -62.0 -41.3 6.6 -20.2 20.2 48 73 A L H S+ 0 0 6 -4,-2.0 5,-1.7 1,-0.2 -2,-0.2 0.830 118.9 43.1 -62.1 -36.3 3.8 -17.8 11.9 53 78 A K H ><5S+ 0 0 129 -4,-1.8 3,-1.7 -5,-0.2 -1,-0.2 0.822 108.5 57.8 -79.5 -33.0 0.1 -17.4 12.7 54 79 A G H 3<5S+ 0 0 2 -4,-1.7 -2,-0.2 1,-0.3 -1,-0.2 0.850 102.1 57.5 -63.1 -30.5 0.7 -13.9 14.1 55 80 A L T 3<5S- 0 0 3 -4,-1.6 -47,-0.3 -5,-0.1 -1,-0.3 0.442 120.9-113.0 -78.7 -0.0 2.2 -13.1 10.6 56 81 A K T < 5 + 0 0 77 -3,-1.7 2,-0.2 1,-0.2 -3,-0.2 0.691 64.5 146.5 77.0 23.8 -1.2 -14.2 9.1 57 82 A F < - 0 0 19 -5,-1.7 2,-0.9 -53,-0.1 -1,-0.2 -0.615 50.7-125.5 -87.1 151.7 -0.1 -17.4 7.2 58 83 A N >> - 0 0 87 -2,-0.2 4,-2.0 1,-0.2 3,-1.6 -0.863 21.4-170.3 -99.3 104.0 -2.5 -20.3 7.0 59 84 A L T 34 S+ 0 0 64 -2,-0.9 -1,-0.2 1,-0.3 5,-0.1 0.726 83.3 66.3 -66.3 -23.1 -0.7 -23.3 8.4 60 85 A T T 34 S+ 0 0 131 1,-0.2 -1,-0.3 -3,-0.1 3,-0.1 0.665 115.5 30.4 -71.5 -14.2 -3.4 -25.6 7.2 61 86 A E T <4 S+ 0 0 143 -3,-1.6 2,-0.4 1,-0.2 -2,-0.2 0.655 120.4 47.0-116.3 -25.5 -2.3 -24.6 3.7 62 87 A T < - 0 0 29 -4,-2.0 -1,-0.2 3,-0.0 2,-0.2 -0.973 66.3-139.0-129.8 136.9 1.5 -23.9 4.0 63 88 A S > - 0 0 61 -2,-0.4 4,-1.4 1,-0.1 3,-0.3 -0.490 31.0-111.7 -85.2 157.2 4.4 -25.7 5.6 64 89 A E H > S+ 0 0 73 1,-0.2 4,-1.5 2,-0.2 3,-0.5 0.901 116.7 57.9 -52.8 -44.9 7.1 -23.8 7.6 65 90 A A H > S+ 0 0 61 1,-0.3 4,-1.4 2,-0.2 3,-0.3 0.899 103.6 50.9 -53.9 -46.2 9.6 -24.7 4.9 66 91 A E H > S+ 0 0 91 -3,-0.3 4,-1.6 1,-0.2 -1,-0.3 0.818 105.1 59.1 -63.4 -30.6 7.6 -23.0 2.2 67 92 A I H X S+ 0 0 0 -4,-1.4 4,-1.4 -3,-0.5 -1,-0.2 0.888 105.8 45.9 -67.3 -39.5 7.4 -19.9 4.3 68 93 A H H X S+ 0 0 9 -4,-1.5 4,-1.4 -3,-0.3 -1,-0.2 0.779 109.0 56.8 -74.7 -25.1 11.1 -19.4 4.5 69 94 A Q H X S+ 0 0 110 -4,-1.4 4,-2.0 -5,-0.2 -1,-0.2 0.867 104.2 53.7 -70.6 -37.3 11.4 -20.0 0.8 70 95 A S H X S+ 0 0 49 -4,-1.6 4,-2.3 1,-0.2 -2,-0.2 0.889 110.0 46.0 -63.8 -42.1 9.0 -17.1 0.2 71 96 A F H X S+ 0 0 4 -4,-1.4 4,-1.4 2,-0.2 -1,-0.2 0.793 110.0 54.2 -72.5 -28.2 11.1 -14.7 2.2 72 97 A Q H X S+ 0 0 22 -4,-1.4 4,-1.4 2,-0.2 -2,-0.2 0.897 112.1 45.1 -70.0 -39.1 14.2 -15.9 0.5 73 98 A H H X S+ 0 0 122 -4,-2.0 4,-1.4 1,-0.2 -2,-0.2 0.888 108.7 56.5 -69.3 -40.0 12.5 -15.1 -2.8 74 99 A L H X S+ 0 0 31 -4,-2.3 4,-1.6 1,-0.2 -1,-0.2 0.811 106.9 50.1 -61.6 -32.2 11.3 -11.8 -1.4 75 100 A L H X S+ 0 0 17 -4,-1.4 4,-1.4 37,-0.2 -1,-0.2 0.851 106.9 53.1 -75.7 -36.6 14.9 -10.7 -0.6 76 101 A R H < S+ 0 0 176 -4,-1.4 -2,-0.2 1,-0.2 -1,-0.2 0.772 112.5 44.7 -70.8 -27.2 16.2 -11.6 -4.1 77 102 A T H < S+ 0 0 73 -4,-1.4 -2,-0.2 1,-0.1 -1,-0.2 0.935 107.2 56.4 -82.3 -50.7 13.6 -9.5 -5.8 78 103 A L H < S+ 0 0 14 -4,-1.6 2,-0.4 -5,-0.2 9,-0.2 0.925 84.3 86.4 -45.6 -62.1 13.8 -6.4 -3.7 79 104 A N < + 0 0 80 -4,-1.4 9,-0.2 10,-0.1 -1,-0.1 -0.226 50.8 126.4 -49.8 100.2 17.5 -5.7 -4.1 80 105 A Q + 0 0 85 7,-2.4 2,-1.1 -2,-0.4 3,-0.2 -0.441 20.9 164.2-159.3 73.3 17.5 -3.6 -7.3 81 106 A S + 0 0 56 5,-0.3 5,-0.2 1,-0.2 -2,-0.1 -0.685 62.6 57.2 -97.5 80.7 19.4 -0.3 -6.8 82 107 A S S S+ 0 0 84 -2,-1.1 2,-2.7 3,-0.8 -1,-0.2 0.270 70.4 83.3-166.8 -48.8 20.0 0.7 -10.5 83 108 A D S S- 0 0 96 2,-0.4 2,-0.1 1,-0.2 3,-0.0 -0.213 115.6 -87.0 -72.2 53.4 16.9 1.1 -12.7 84 109 A E S S+ 0 0 98 -2,-2.7 2,-0.7 1,-0.1 81,-0.3 0.224 119.8 88.8 63.1 -19.2 16.2 4.6 -11.4 85 110 A L - 0 0 8 79,-0.1 -3,-0.8 -2,-0.1 2,-0.5 -0.924 66.6-165.4-111.4 106.5 14.3 2.8 -8.7 86 111 A Q E +I 163 0B 69 77,-2.6 77,-2.3 -2,-0.7 2,-0.3 -0.831 18.6 156.4 -99.6 126.9 16.5 2.0 -5.8 87 112 A L E +I 162 0B 23 -2,-0.5 -7,-2.4 75,-0.2 2,-0.3 -0.975 9.2 170.0-148.2 126.4 15.4 -0.5 -3.2 88 113 A S E +I 161 0B 27 73,-1.8 73,-2.1 -2,-0.3 2,-0.3 -0.997 8.0 179.4-143.5 148.5 17.6 -2.5 -0.9 89 114 A M E +I 160 0B 8 -2,-0.3 2,-0.3 71,-0.2 71,-0.2 -0.991 6.1 173.6-149.3 136.6 17.3 -4.8 2.2 90 115 A G E -I 159 0B 12 69,-1.5 69,-2.3 -2,-0.3 2,-0.3 -0.965 15.9-145.9-143.7 160.1 19.7 -6.8 4.4 91 116 A N E +I 158 0B 4 22,-0.3 25,-0.7 23,-0.3 2,-0.3 -0.865 21.3 161.3-123.6 158.0 19.8 -8.9 7.5 92 117 A A E -Ij 157 116B 0 65,-1.7 65,-2.2 -2,-0.3 2,-0.4 -0.985 24.1-136.4-167.5 164.0 22.5 -9.4 10.2 93 118 A M E -Ij 156 117B 7 23,-2.5 25,-2.2 -2,-0.3 2,-0.6 -0.996 4.4-153.9-135.8 136.9 23.2 -10.6 13.7 94 119 A F E -Ij 155 118B 4 61,-2.1 61,-1.9 -2,-0.4 2,-0.4 -0.954 23.3-172.7-109.5 118.1 25.3 -9.2 16.5 95 120 A V E -Ij 154 119B 15 23,-2.1 25,-3.5 -2,-0.6 59,-0.2 -0.907 27.9-109.9-117.4 141.2 26.5 -11.9 18.9 96 121 A K E - j 0 120B 64 57,-2.2 25,-0.2 -2,-0.4 3,-0.1 -0.440 54.5 -86.5 -66.7 136.7 28.4 -11.6 22.2 97 122 A E S S+ 0 0 97 23,-1.7 -1,-0.1 1,-0.2 25,-0.0 -0.063 108.7 15.1 -45.4 133.8 32.0 -12.9 22.0 98 123 A Q S S+ 0 0 194 1,-0.2 2,-0.5 -3,-0.1 -1,-0.2 0.988 82.8 149.8 62.2 62.7 32.5 -16.6 22.4 99 124 A L - 0 0 39 -3,-0.1 -1,-0.2 -4,-0.1 2,-0.1 -0.958 40.7-133.8-129.8 112.0 28.9 -17.7 22.1 100 125 A S - 0 0 105 -2,-0.5 2,-0.3 196,-0.0 195,-0.0 -0.389 25.4-176.2 -68.4 137.6 28.2 -21.2 20.7 101 126 A L - 0 0 43 -2,-0.1 195,-0.2 196,-0.1 2,-0.2 -0.958 31.3 -98.4-133.9 151.5 25.6 -21.7 17.9 102 127 A L >> - 0 0 73 193,-2.1 4,-2.1 -2,-0.3 3,-0.6 -0.485 27.3-129.4 -72.3 135.0 24.2 -24.7 16.1 103 128 A D H 3> S+ 0 0 138 1,-0.2 4,-2.2 -2,-0.2 5,-0.2 0.842 108.2 52.1 -49.8 -41.1 25.6 -25.3 12.7 104 129 A R H 3> S+ 0 0 174 2,-0.2 4,-2.6 1,-0.2 5,-0.3 0.863 107.2 51.8 -67.8 -36.8 22.2 -25.6 11.1 105 130 A F H <> S+ 0 0 11 -3,-0.6 4,-2.2 2,-0.2 5,-0.2 0.961 113.5 43.7 -63.4 -51.0 21.1 -22.2 12.5 106 131 A T H X S+ 0 0 63 -4,-2.1 4,-1.3 2,-0.2 -2,-0.2 0.883 116.8 47.5 -60.4 -42.3 24.1 -20.4 11.2 107 132 A E H X S+ 0 0 112 -4,-2.2 4,-2.6 -5,-0.3 3,-0.3 0.966 113.5 44.5 -65.5 -56.3 23.8 -22.2 7.8 108 133 A D H X>S+ 0 0 25 -4,-2.6 4,-2.6 1,-0.2 5,-0.6 0.868 109.3 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115.9 35.6 -53.6 -43.7 27.2 2.7 25.4 127 152 A A H <> S+ 0 0 54 -3,-1.0 4,-1.7 2,-0.2 -1,-0.2 0.818 113.8 57.0 -80.2 -33.1 29.4 2.0 22.4 128 153 A A H X S+ 0 0 10 -4,-2.0 4,-1.2 1,-0.2 -2,-0.2 0.841 107.6 50.1 -66.6 -31.6 27.8 -1.3 21.5 129 154 A K H X S+ 0 0 127 -4,-2.4 4,-1.9 -5,-0.2 -1,-0.2 0.848 107.9 51.6 -75.0 -35.9 24.4 0.6 21.2 130 155 A K H X S+ 0 0 127 -4,-1.0 4,-2.0 -5,-0.2 -2,-0.2 0.883 105.8 55.0 -68.9 -38.3 25.8 3.3 18.9 131 156 A L H X S+ 0 0 91 -4,-1.7 4,-1.0 1,-0.2 -1,-0.2 0.899 111.2 45.0 -60.9 -42.7 27.3 0.9 16.5 132 157 A I H X S+ 0 0 12 -4,-1.2 4,-1.3 2,-0.2 -1,-0.2 0.889 111.8 50.8 -70.3 -40.4 24.0 -0.9 16.0 133 158 A N H < S+ 0 0 77 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.845 110.7 50.1 -66.2 -32.8 21.9 2.3 15.7 134 159 A D H < S+ 0 0 106 -4,-2.0 -1,-0.2 1,-0.2 3,-0.2 0.744 108.5 53.1 -76.0 -25.1 24.4 3.6 13.0 135 160 A Y H < S+ 0 0 68 -4,-1.0 2,-0.5 1,-0.2 -2,-0.2 0.767 110.4 49.9 -80.2 -26.8 24.1 0.3 11.1 136 161 A V < + 0 0 10 -4,-1.3 -1,-0.2 1,-0.2 3,-0.2 -0.804 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