==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 18-AUG-05 2AQU . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR J.C.CLEMENTE,R.M.COMAN,M.M.THIAVILLE,L.K.JANKA,J.A.JEUNG, . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9667.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 132 66.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 72 36.2 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 . 25 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 7.5 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 . 2 2 3 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 81 0, 0.0 198,-1.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 152.6 -43.6 92.7 30.6 2 2 A Q E -A 198 0A 140 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.904 360.0-163.0-104.3 136.3 -45.4 91.1 27.6 3 3 A I E -A 197 0A 41 194,-3.2 194,-2.9 -2,-0.5 2,-0.1 -0.976 8.2-151.7-128.2 128.8 -43.4 88.5 25.8 4 4 A T E -A 196 0A 70 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.450 18.5-130.3 -88.1 163.7 -44.1 87.1 22.4 5 5 A L S S+ 0 0 0 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.210 75.1 108.0-105.4 15.8 -42.9 83.6 21.5 6 6 A W S S+ 0 0 169 185,-0.1 2,-0.2 184,-0.1 -1,-0.2 0.801 93.8 27.9 -61.8 -24.7 -41.1 84.1 18.2 7 7 A Q S S- 0 0 153 -3,-0.3 0, 0.0 3,-0.0 0, 0.0 -0.785 111.0 -72.7-126.4 175.2 -38.0 83.4 20.3 8 8 A R - 0 0 137 -2,-0.2 2,-2.1 1,-0.1 119,-0.1 -0.500 48.7-121.3 -68.8 133.4 -37.2 81.4 23.4 9 9 A P + 0 0 4 0, 0.0 15,-3.0 0, 0.0 2,-0.3 -0.508 47.2 172.1 -81.2 79.7 -38.7 83.3 26.4 10 10 A L E -D 23 0B 76 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.677 9.5-176.2 -89.7 136.0 -35.5 83.7 28.3 11 11 A V E -D 22 0B 12 11,-2.9 11,-2.6 -2,-0.3 2,-0.5 -0.930 27.9-115.2-132.2 156.2 -35.3 85.7 31.4 12 12 A T E -D 21 0B 82 -2,-0.3 55,-2.3 9,-0.2 2,-0.3 -0.765 38.1-175.6 -88.3 134.2 -32.5 86.8 33.7 13 13 A I E -DE 20 66B 1 7,-3.9 7,-2.5 -2,-0.5 2,-0.5 -0.891 20.5-143.8-128.4 157.7 -32.8 85.4 37.3 14 14 A K E +DE 19 65B 102 51,-2.0 51,-2.4 -2,-0.3 2,-0.3 -0.990 31.2 155.0-125.7 123.1 -30.9 85.8 40.5 15 15 A I E > +D 18 0B 3 3,-2.2 3,-2.3 -2,-0.5 49,-0.1 -0.992 64.6 2.7-148.1 138.0 -30.5 82.8 42.8 16 16 A G T 3 S- 0 0 40 47,-0.5 3,-0.1 -2,-0.3 21,-0.1 0.813 128.7 -60.6 54.6 34.4 -28.0 81.8 45.5 17 17 A G T 3 S+ 0 0 67 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.420 117.1 110.7 75.0 1.9 -26.2 85.1 44.8 18 18 A Q E < -D 15 0B 64 -3,-2.3 -3,-2.2 0, 0.0 2,-0.5 -0.774 64.3-128.1-112.0 153.8 -25.6 84.1 41.2 19 19 A L E +D 14 0B 131 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.837 34.5 158.9-103.9 137.5 -27.0 85.3 37.9 20 20 A K E -D 13 0B 49 -7,-2.5 -7,-3.9 -2,-0.5 2,-0.4 -0.930 36.7-122.1-145.1 164.9 -28.5 83.0 35.3 21 21 A E E -D 12 0B 112 -2,-0.3 62,-0.3 -9,-0.3 2,-0.3 -0.925 34.5-176.7-108.5 139.8 -30.8 83.0 32.3 22 22 A A E -D 11 0B 0 -11,-2.6 -11,-2.9 -2,-0.4 2,-0.4 -0.963 26.0-114.7-141.6 152.8 -33.9 80.7 32.5 23 23 A L E -Df 10 84B 12 60,-2.5 62,-2.9 -2,-0.3 2,-1.0 -0.705 22.1-132.4 -89.8 125.6 -36.7 79.7 30.2 24 24 A L E - f 0 85B 0 -15,-3.0 2,-0.6 -2,-0.4 62,-0.1 -0.714 34.9-172.3 -79.7 112.3 -40.3 80.7 31.2 25 25 A D > + 0 0 0 60,-2.3 3,-1.7 -2,-1.0 62,-0.3 -0.829 27.8 179.9-121.3 96.4 -41.9 77.3 30.7 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.666 86.6 61.7 -64.8 -17.2 -45.7 76.9 30.9 27 27 A G T 3 S+ 0 0 2 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.173 88.2 87.8 -95.6 18.5 -45.3 73.2 30.2 28 28 A A < - 0 0 0 -3,-1.7 59,-3.3 173,-0.2 60,-0.2 -0.963 53.4-169.5-124.2 118.4 -43.3 72.6 33.3 29 29 A D S S+ 0 0 30 -2,-0.5 59,-1.4 57,-0.2 2,-0.2 0.890 79.3 40.9 -69.4 -38.8 -45.0 71.9 36.7 30 30 A D S S- 0 0 42 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.622 82.8-116.1-110.0 168.0 -41.6 72.3 38.4 31 31 A T - 0 0 0 43,-0.4 45,-2.2 -2,-0.2 2,-0.5 -0.901 34.2-171.2-103.5 123.5 -38.6 74.7 38.3 32 32 A V E -gH 76 84B 0 52,-1.4 52,-3.0 -2,-0.5 2,-0.3 -0.941 5.7-173.1-126.9 120.5 -35.4 73.0 37.2 33 33 A L E -g 77 0B 0 43,-3.6 45,-3.1 -2,-0.5 47,-0.3 -0.779 25.1-115.6-109.8 151.8 -31.9 74.3 37.3 34 34 A E - 0 0 80 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.273 63.8 -53.0 -74.9 166.5 -28.6 72.9 36.0 35 35 A E S S+ 0 0 120 43,-0.5 2,-0.3 45,-0.2 -1,-0.2 -0.130 79.5 138.8 -43.6 121.6 -25.8 72.1 38.4 36 36 A M - 0 0 14 -3,-0.2 2,-0.5 2,-0.0 -20,-0.0 -0.931 54.8 -89.3-158.9 166.0 -25.1 75.1 40.5 37 37 A S + 0 0 89 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.783 42.6 174.6 -95.8 122.4 -24.2 75.6 44.1 38 38 A L - 0 0 22 -2,-0.5 2,-0.1 2,-0.1 -2,-0.0 -0.977 24.8-124.8-127.9 142.4 -27.0 76.2 46.7 39 39 A P + 0 0 98 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.315 66.5 27.2 -79.3 157.3 -26.9 76.5 50.5 40 40 A G S S- 0 0 70 -2,-0.1 2,-0.2 19,-0.0 -2,-0.1 -0.351 90.4 -42.3 94.4-165.5 -29.0 74.4 52.9 41 41 A R - 0 0 190 -2,-0.1 19,-0.3 19,-0.1 2,-0.3 -0.648 47.3-174.6-108.2 167.9 -30.4 70.9 52.8 42 42 A W - 0 0 121 -2,-0.2 17,-0.2 17,-0.1 15,-0.0 -0.848 18.3-132.3-144.5 177.5 -32.3 69.0 50.2 43 43 A K E -I 58 0B 98 15,-1.2 15,-2.4 -2,-0.3 2,-0.1 -0.983 34.0-105.3-135.5 143.1 -34.2 65.7 49.4 44 44 A P E +I 57 0B 108 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.347 45.6 166.8 -69.8 147.3 -33.7 63.3 46.4 45 45 A K E -I 56 0B 68 11,-2.0 11,-3.8 -2,-0.1 2,-0.4 -0.997 27.2-145.1-160.1 158.6 -36.2 63.4 43.7 46 46 A M E -I 55 0B 116 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.974 17.2-176.0-127.9 142.8 -36.9 62.2 40.2 47 47 A I E -I 54 0B 10 7,-2.3 7,-2.5 -2,-0.4 2,-0.4 -0.966 15.5-128.7-137.4 156.8 -38.9 64.0 37.6 48 48 A G E +I 53 0B 16 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.815 29.0 150.3-117.4 148.9 -40.0 63.2 34.1 49 49 A G E > -I 52 0B 6 3,-3.0 3,-0.9 -2,-0.4 2,-0.6 -0.601 61.0 -48.5-142.0-158.7 -39.9 64.8 30.7 50 50 A I T 3 S+ 0 0 15 151,-0.4 101,-0.8 1,-0.2 102,-0.7 -0.736 128.3 30.3 -83.5 124.4 -39.7 63.8 27.1 51 51 A G T 3 S- 0 0 32 -2,-0.6 2,-0.4 100,-0.3 102,-0.3 0.122 123.4 -74.1 116.3 -25.5 -37.0 61.3 27.0 52 52 A G E < -I 49 0B 24 -3,-0.9 -3,-3.0 100,-0.2 99,-0.4 -0.976 68.2 -35.3 141.6-151.1 -37.3 59.8 30.4 53 53 A F E -I 48 0B 158 -2,-0.4 2,-0.3 98,-0.3 -5,-0.2 -0.863 39.1-159.1-119.2 143.9 -36.6 60.7 34.0 54 54 A I E -I 47 0B 20 -7,-2.5 -7,-2.3 -2,-0.3 2,-0.5 -0.921 20.5-123.6-122.0 152.8 -33.7 62.6 35.6 55 55 A K E +I 46 0B 162 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.823 38.7 176.1 -92.6 126.8 -32.6 62.5 39.3 56 56 A V E -I 45 0B 7 -11,-3.8 -11,-2.0 -2,-0.5 2,-0.5 -0.822 32.8-115.2-128.8 164.2 -32.5 65.9 41.0 57 57 A R E -IJ 44 77B 49 20,-2.2 20,-1.8 -2,-0.3 2,-0.5 -0.881 31.9-142.3 -92.6 132.7 -31.9 67.6 44.3 58 58 A Q E -IJ 43 76B 34 -15,-2.4 -15,-1.2 -2,-0.5 2,-0.4 -0.839 19.0-178.8-104.4 129.9 -34.9 69.2 45.8 59 59 A Y E - J 0 75B 10 16,-2.3 16,-3.1 -2,-0.5 3,-0.3 -0.981 9.5-159.4-127.9 121.2 -34.7 72.5 47.7 60 60 A D E + 0 0 67 -2,-0.4 14,-0.2 -19,-0.3 -19,-0.1 -0.512 67.6 21.6 -96.6 166.3 -37.7 74.2 49.4 61 61 A Q E S+ 0 0 160 1,-0.2 2,-0.5 -2,-0.2 -1,-0.2 0.870 80.7 163.5 43.8 49.3 -38.4 77.8 50.4 62 62 A I E - J 0 73B 18 11,-2.7 11,-2.0 -3,-0.3 2,-0.3 -0.840 34.9-129.8-101.6 132.4 -35.7 79.2 48.0 63 63 A L E + J 0 72B 88 -2,-0.5 -47,-0.5 9,-0.2 2,-0.3 -0.575 31.6 172.8 -77.9 137.8 -35.6 82.8 47.0 64 64 A I E - J 0 71B 0 7,-2.8 7,-1.5 -2,-0.3 2,-0.6 -1.000 24.9-147.9-146.3 140.1 -35.4 83.7 43.4 65 65 A E E -EJ 14 70B 56 -51,-2.4 -51,-2.0 -2,-0.3 2,-0.6 -0.944 15.1-170.0-112.6 115.2 -35.6 86.9 41.4 66 66 A I E > S-EJ 13 69B 0 3,-2.9 3,-2.1 -2,-0.6 -53,-0.2 -0.923 74.5 -32.1-107.1 113.4 -37.2 86.5 38.0 67 67 A C T 3 S- 0 0 59 -55,-2.3 -1,-0.2 -2,-0.6 -54,-0.1 0.871 128.3 -44.5 42.8 47.1 -36.8 89.5 35.8 68 68 A G T 3 S+ 0 0 61 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.498 115.6 113.3 82.7 1.1 -37.0 91.7 39.0 69 69 A H E < - 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