==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 22-SEP-98 1BWA . COMPND 2 MOLECULE: PROTEIN (HIV-1 PROTEASE); . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR P.ALA,C.H.CHANG . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9602.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 131 66.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 76 38.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 16 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.0 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 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 RESIDUES PER ALPHA HELIX . 0 4 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 . 3 0 5 0 0 2 2 2 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 1 0 0 0 2 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 P 0 0 86 0, 0.0 198,-2.3 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 164.9 -12.6 39.3 29.9 2 2 A Q E -A 198 0A 131 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.981 360.0-166.4-116.1 133.9 -14.4 37.8 27.0 3 3 A V E -A 197 0A 29 194,-3.4 194,-3.1 -2,-0.5 2,-0.2 -0.953 7.5-152.3-124.6 134.2 -12.5 35.3 25.1 4 4 A T E > -A 196 0A 71 -2,-0.5 3,-0.5 192,-0.2 192,-0.1 -0.651 22.9-120.0-104.0 165.9 -13.3 33.9 21.8 5 5 A L T 3 S+ 0 0 0 190,-0.5 186,-0.2 -2,-0.2 185,-0.1 0.012 78.6 105.2-110.3 28.1 -12.2 30.5 20.8 6 6 A W T 3 S+ 0 0 172 184,-0.1 2,-0.3 2,-0.1 -1,-0.2 0.593 91.6 29.9 -79.2 -12.4 -10.1 31.0 17.7 7 7 A Q S < S- 0 0 144 -3,-0.5 0, 0.0 180,-0.0 0, 0.0 -0.951 109.4 -73.8-135.8 163.2 -7.0 30.3 19.8 8 8 A R - 0 0 74 -2,-0.3 2,-1.7 1,-0.1 119,-0.1 -0.302 49.7-120.7 -49.6 132.8 -6.4 28.2 22.9 9 9 A P + 0 0 5 0, 0.0 15,-2.6 0, 0.0 2,-0.3 -0.603 47.9 173.8 -80.5 88.9 -7.9 30.1 25.8 10 10 A L E +D 23 0B 74 -2,-1.7 2,-0.3 13,-0.2 13,-0.2 -0.735 9.0 179.5-101.0 147.5 -4.7 30.4 27.8 11 11 A V E -D 22 0B 12 11,-2.8 11,-2.3 -2,-0.3 2,-0.5 -0.929 29.5-107.7-139.2 158.9 -4.4 32.4 31.0 12 12 A T E -D 21 0B 79 -2,-0.3 55,-3.1 9,-0.2 56,-0.4 -0.797 34.2-176.1 -90.8 134.1 -1.7 33.2 33.5 13 13 A I E -DE 20 66B 1 7,-2.5 7,-2.6 -2,-0.5 2,-0.5 -0.949 16.5-152.2-120.8 149.0 -1.9 31.6 36.9 14 14 A K E +DE 19 65B 96 51,-2.2 51,-2.1 -2,-0.4 2,-0.4 -0.990 25.0 165.8-114.1 125.0 0.3 32.1 40.0 15 15 A I E > -DE 18 64B 0 3,-2.9 3,-2.4 -2,-0.5 49,-0.1 -0.994 66.1 -7.1-139.3 128.8 0.5 29.1 42.2 16 16 A G T 3 S- 0 0 53 47,-0.5 3,-0.1 -2,-0.4 -1,-0.1 0.833 127.9 -56.3 62.9 31.1 3.0 28.6 44.9 17 17 A G T 3 S+ 0 0 62 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.579 117.4 110.1 73.8 8.5 4.9 31.6 44.0 18 18 A Q E < -D 15 0B 64 -3,-2.4 -3,-2.9 2,-0.0 2,-0.5 -0.898 60.8-141.1-114.1 147.2 5.3 30.3 40.5 19 19 A L E +D 14 0B 126 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.926 31.1 159.7-102.5 133.1 3.7 31.7 37.4 20 20 A K E -D 13 0B 53 -7,-2.6 -7,-2.5 -2,-0.5 2,-0.3 -0.835 34.5-119.7-128.9 173.8 2.5 29.3 34.8 21 21 A E E -D 12 0B 104 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.910 32.3-179.7-117.4 159.1 0.1 29.5 32.0 22 22 A A E -D 11 0B 0 -11,-2.3 -11,-2.8 -2,-0.3 2,-0.4 -0.939 27.4-109.2-149.5 162.3 -2.9 27.2 31.7 23 23 A L E -Df 10 84B 7 60,-2.4 62,-3.0 -2,-0.3 2,-0.7 -0.829 25.6-129.5 -99.2 132.5 -5.9 26.4 29.6 24 24 A L E - f 0 85B 2 -15,-2.6 2,-0.7 -2,-0.4 62,-0.2 -0.757 34.5-168.8 -81.6 114.2 -9.5 27.3 30.7 25 25 A D > - 0 0 16 60,-3.0 3,-1.6 -2,-0.7 62,-0.4 -0.812 23.9-176.3-122.4 99.4 -11.1 24.1 30.2 26 26 A T T 3 S+ 0 0 0 -2,-0.7 -1,-0.1 1,-0.3 98,-0.1 0.672 85.6 52.3 -65.6 -18.5 -14.9 23.7 30.3 27 27 A G T 3 S+ 0 0 14 96,-0.1 2,-0.6 81,-0.1 -1,-0.3 0.442 88.4 92.0 -94.8 -0.5 -15.0 20.0 29.9 28 28 A A < - 0 0 17 -3,-1.6 59,-3.2 57,-0.2 60,-0.2 -0.812 57.3-162.8 -97.7 125.9 -12.5 19.2 32.7 29 29 A D S S+ 0 0 56 -2,-0.6 59,-1.4 57,-0.2 2,-0.2 0.919 75.0 32.1 -72.4 -36.3 -14.1 18.5 36.0 30 30 A D S S- 0 0 50 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.723 84.8-108.9-117.7 162.3 -11.0 19.0 37.9 31 31 A T - 0 0 1 43,-0.5 45,-2.1 -2,-0.2 2,-0.4 -0.801 33.3-171.6 -92.7 131.3 -7.9 21.1 37.6 32 32 A V E -gH 76 84B 4 52,-1.6 52,-2.9 -2,-0.5 2,-0.3 -0.981 1.3-171.3-128.6 132.9 -4.8 19.3 36.7 33 33 A L E -g 77 0B 0 43,-2.9 45,-2.6 -2,-0.4 47,-0.3 -0.869 27.7-106.0-121.0 151.3 -1.3 20.8 36.7 34 34 A E - 0 0 80 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.257 66.6 -56.4 -69.0 167.7 1.9 19.4 35.4 35 35 A E S S+ 0 0 97 43,-0.4 2,-0.3 45,-0.2 -1,-0.2 -0.197 74.2 156.4 -51.4 134.4 4.5 18.3 38.0 36 36 A M - 0 0 10 -3,-0.1 2,-1.0 2,-0.1 -3,-0.1 -0.984 48.3 -98.9-162.8 143.6 5.3 21.0 40.3 37 37 A S + 0 0 92 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.654 46.3 167.1 -75.1 105.5 6.7 21.5 43.8 38 38 A L - 0 0 14 -2,-1.0 2,-0.1 2,-0.1 -2,-0.1 -0.981 29.8-132.4-114.2 137.6 3.8 22.1 46.1 39 39 A P + 0 0 112 0, 0.0 2,-0.2 0, 0.0 -23,-0.0 -0.464 60.2 38.1 -75.3 157.5 4.4 21.9 49.7 40 40 A G S S- 0 0 60 -2,-0.1 2,-0.2 19,-0.0 -2,-0.1 -0.588 88.2 -28.6 115.8-170.3 2.1 19.9 51.9 41 41 A R + 0 0 117 -2,-0.2 19,-0.3 19,-0.1 2,-0.3 -0.566 52.6 179.4 -85.9 155.7 0.1 16.8 52.2 42 42 A W - 0 0 112 -2,-0.2 17,-0.2 17,-0.1 -2,-0.0 -0.987 21.2-142.6-159.3 153.6 -1.4 15.0 49.3 43 43 A K E -I 58 0B 106 15,-1.8 15,-3.4 -2,-0.3 2,-0.3 -0.920 27.5-119.3-113.8 136.5 -3.5 12.0 48.5 44 44 A P E +I 57 0B 105 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.567 42.2 163.6 -72.2 137.0 -2.9 9.9 45.4 45 45 A K E -I 56 0B 77 11,-3.3 11,-3.4 -2,-0.3 2,-0.4 -0.947 28.8-131.4-144.8 171.2 -5.8 9.7 43.0 46 46 A M E -I 55 0B 116 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.956 18.5-174.3-121.8 145.7 -6.5 8.7 39.5 47 47 A I E -I 54 0B 21 7,-2.2 7,-2.2 -2,-0.4 2,-0.3 -0.905 18.1-127.8-127.8 163.3 -8.4 10.6 36.9 48 48 A G E +I 53 0B 44 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.784 28.2 162.8-108.6 159.6 -9.4 9.7 33.4 49 49 A G E > -I 52 0B 23 3,-2.9 3,-0.8 -2,-0.3 2,-0.5 -0.771 55.9 -64.1-143.4-169.3 -9.0 11.5 30.1 50 50 A I T 3 S+ 0 0 28 -2,-0.2 102,-0.7 1,-0.2 99,-0.2 -0.787 128.2 32.8 -80.4 139.0 -9.1 10.6 26.5 51 51 A G B 3 S-K 151 0C 30 -2,-0.5 2,-0.3 128,-0.4 102,-0.3 0.129 125.7 -65.2 103.6 -27.3 -6.4 8.2 26.2 52 52 A G E < -I 49 0B 26 -3,-0.8 -3,-2.9 98,-0.6 2,-0.3 -0.994 64.9 -47.8 146.5-159.1 -6.6 6.6 29.6 53 53 A F E -I 48 0B 154 -2,-0.3 2,-0.3 98,-0.3 -5,-0.2 -0.785 40.3-160.5-115.4 158.2 -6.2 7.2 33.3 54 54 A I E -I 47 0B 16 -7,-2.2 -7,-2.2 -2,-0.3 2,-0.4 -0.993 18.7-125.0-141.3 146.8 -3.4 8.9 35.1 55 55 A K E +I 46 0B 152 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.740 40.0 170.4 -93.4 141.5 -2.3 8.8 38.7 56 56 A V E -I 45 0B 5 -11,-3.4 -11,-3.3 -2,-0.4 2,-0.5 -0.888 34.0-114.2-146.3 160.7 -2.1 12.1 40.3 57 57 A R E -IJ 44 77B 55 20,-2.6 20,-2.2 -2,-0.3 2,-0.5 -0.940 26.7-144.6-109.7 133.6 -1.6 13.8 43.6 58 58 A Q E -IJ 43 76B 38 -15,-3.4 -15,-1.8 -2,-0.5 2,-0.5 -0.843 13.3-171.1 -99.3 126.3 -4.4 15.8 45.0 59 59 A Y E - J 0 75B 11 16,-3.2 16,-1.9 -2,-0.5 3,-0.4 -0.935 12.7-151.5-112.2 128.9 -3.7 18.9 47.1 60 60 A D E + 0 0 61 -2,-0.5 14,-0.2 -19,-0.3 -19,-0.1 -0.637 66.0 17.0 -99.8 167.1 -6.5 20.5 48.8 61 61 A Q E S+ 0 0 151 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.793 78.4 162.6 48.6 40.4 -7.1 24.1 49.8 62 62 A I E - J 0 73B 23 11,-2.8 11,-2.3 -3,-0.4 2,-0.4 -0.723 35.0-130.8 -95.1 135.4 -4.6 25.6 47.5 63 63 A L E + J 0 72B 81 -2,-0.4 -47,-0.5 9,-0.2 2,-0.3 -0.675 30.2 174.2 -79.9 132.7 -4.6 29.3 46.6 64 64 A I E -EJ 15 71B 0 7,-2.9 7,-2.2 -2,-0.4 2,-0.6 -0.983 24.1-148.6-134.4 145.9 -4.3 30.1 42.9 65 65 A E E -EJ 14 70B 47 -51,-2.1 -51,-2.2 -2,-0.3 2,-0.6 -0.967 16.6-171.5-115.9 117.9 -4.6 33.4 41.2 66 66 A I E > S-EJ 13 69B 0 3,-2.6 3,-2.5 -2,-0.6 -53,-0.2 -0.941 77.0 -20.3-112.6 115.5 -6.1 32.9 37.7 67 67 A C T 3 S- 0 0 55 -55,-3.1 -1,-0.2 -2,-0.6 -54,-0.1 0.880 128.9 -53.6 48.7 38.3 -5.9 36.0 35.7 68 68 A G T 3 S+ 0 0 60 -56,-0.4 2,-0.5 1,-0.3 -1,-0.3 0.361 113.1 120.5 85.4 -12.1 -5.5 37.9 38.9 69 69 A H E < - J 0 66B 73 -3,-2.5 -3,-2.6 1,-0.0 2,-0.4 -0.725 57.7-139.4 -88.4 131.7 -8.6 36.4 40.4 70 70 A K E + J 0 65B 136 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.734 31.3 158.5 -88.4 145.3 -7.9 34.6 43.6 71 71 A A E - J 0 64B 7 -7,-2.2 -7,-2.9 -2,-0.4 2,-0.4 -0.959 25.7-144.4-152.3 160.8 -9.6 31.3 44.3 72 72 A I E + J 0 63B 72 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.996 40.4 107.0-128.6 132.5 -8.8 28.4 46.6 73 73 A G E - J 0 62B 11 -11,-2.3 -11,-2.8 -2,-0.4 2,-0.4 -0.925 62.4 -41.4-169.0-157.0 -9.5 24.8 45.8 74 74 A T E - 0 0 39 -2,-0.3 -43,-0.5 -13,-0.2 2,-0.4 -0.750 43.7-173.9 -87.2 133.8 -8.2 21.4 45.0 75 75 A V E - J 0 59B 0 -16,-1.9 -16,-3.2 -2,-0.4 2,-0.4 -0.955 12.3-150.7-123.0 149.8 -5.5 20.9 42.4 76 76 A L E -gJ 32 58B 2 -45,-2.1 -43,-2.9 -2,-0.4 2,-0.4 -0.920 11.3-161.9-111.9 137.6 -4.2 17.7 41.0 77 77 A V E +gJ 33 57B 0 -20,-2.2 -20,-2.6 -2,-0.4 -43,-0.2 -0.969 35.3 107.1-124.7 138.1 -0.7 17.6 39.9 78 78 A G S S- 0 0 0 -45,-2.6 2,-2.4 -2,-0.4 -43,-0.4 -0.974 75.9 -36.2 176.3-173.1 0.5 14.8 37.6 79 79 A P S S+ 0 0 73 0, 0.0 72,-0.4 0, 0.0 -45,-0.1 -0.327 70.7 147.1 -78.3 66.6 1.6 13.9 34.2 80 80 A T - 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