==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE(ACID PROTEINASE) 24-MAY-94 1HPS . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR S.ABDEL-MEGUID,B.ZHAO . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9937.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 136 68.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 7.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 73 36.9 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 . 28 14.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 6.1 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 3 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 0 PARALLEL BRIDGES PER LADDER . 2 0 5 0 0 2 3 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 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 88 0, 0.0 198,-2.1 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 175.3 -12.4 39.2 29.7 2 2 A Q E -A 198 0A 125 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.985 360.0-158.7-130.0 117.4 -14.3 37.5 26.9 3 3 A I E -A 197 0A 34 194,-2.4 194,-2.5 -2,-0.4 2,-0.2 -0.885 4.9-154.9-102.9 116.3 -12.3 34.8 25.0 4 4 A T E -A 196 0A 77 -2,-0.5 3,-0.5 192,-0.2 192,-0.2 -0.637 22.4-128.6 -83.6 149.7 -13.3 33.7 21.4 5 5 A L S S+ 0 0 1 190,-0.7 186,-0.2 -2,-0.2 185,-0.1 0.217 71.5 116.0 -88.0 19.8 -12.0 30.1 20.6 6 6 A W S S+ 0 0 189 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.655 91.5 20.5 -60.3 -11.3 -10.1 30.5 17.3 7 7 A Q S S- 0 0 157 -3,-0.5 0, 0.0 3,-0.0 0, 0.0 -0.942 112.7 -65.1-148.3 160.6 -6.9 29.5 19.2 8 8 A R - 0 0 107 -2,-0.3 2,-1.8 1,-0.1 119,-0.1 -0.283 48.0-119.5 -47.8 128.0 -6.4 27.7 22.6 9 9 A P + 0 0 2 0, 0.0 15,-2.1 0, 0.0 2,-0.3 -0.481 46.9 169.6 -72.3 79.2 -7.7 29.6 25.7 10 10 A L E +D 23 0B 65 -2,-1.8 2,-0.3 13,-0.2 13,-0.2 -0.773 5.6 176.2 -91.3 140.2 -4.4 29.9 27.5 11 11 A V E -D 22 0B 16 11,-2.3 11,-2.5 -2,-0.3 2,-0.4 -0.910 31.5-102.6-139.1 161.6 -4.3 32.2 30.6 12 12 A T E +D 21 0B 87 -2,-0.3 55,-2.1 9,-0.2 2,-0.3 -0.782 38.6 178.7 -95.0 136.3 -1.7 33.2 33.2 13 13 A I E -DE 20 66B 1 7,-2.7 7,-2.3 -2,-0.4 2,-0.4 -0.910 20.6-150.1-129.5 157.3 -1.9 31.7 36.6 14 14 A K E +DE 19 65B 104 51,-1.9 51,-2.5 -2,-0.3 2,-0.4 -0.991 24.9 164.0-135.0 116.8 0.3 32.0 39.7 15 15 A I E > -DE 18 64B 1 3,-1.8 3,-2.3 -2,-0.4 49,-0.1 -0.987 66.7 -4.5-133.8 132.7 0.4 28.9 42.1 16 16 A G T 3 S- 0 0 45 47,-0.6 3,-0.1 -2,-0.4 48,-0.1 0.783 128.7 -52.4 47.4 50.5 2.9 28.4 44.8 17 17 A G T 3 S+ 0 0 68 1,-0.2 -1,-0.3 -3,-0.0 2,-0.3 0.376 117.7 100.8 70.4 8.3 5.1 31.4 44.1 18 18 A Q E < -D 15 0B 58 -3,-2.3 -3,-1.8 19,-0.1 2,-0.4 -0.820 64.8-124.9-127.3 162.8 5.5 30.6 40.4 19 19 A L E +D 14 0B 126 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.920 31.6 160.2-108.7 123.9 4.0 31.6 37.0 20 20 A K E -D 13 0B 40 -7,-2.3 -7,-2.7 -2,-0.4 2,-0.5 -0.831 37.3-123.0-139.5 167.8 2.4 29.4 34.3 21 21 A E E -D 12 0B 125 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.941 37.3-177.2-105.9 132.3 0.1 29.5 31.4 22 22 A A E -D 11 0B 0 -11,-2.5 -11,-2.3 -2,-0.5 2,-0.5 -0.939 24.7-117.5-132.9 159.7 -2.9 27.2 31.8 23 23 A L E -Df 10 84B 8 60,-2.3 62,-3.0 -2,-0.3 2,-0.4 -0.864 20.3-131.9-103.4 125.3 -5.9 26.2 29.6 24 24 A L E - f 0 85B 0 -15,-2.1 2,-0.4 -2,-0.5 62,-0.2 -0.642 34.1-169.3 -73.7 123.9 -9.5 27.1 30.7 25 25 A D > - 0 0 13 60,-2.6 3,-1.8 -2,-0.4 62,-0.3 -0.833 31.8-178.9-131.7 106.1 -11.3 23.8 30.1 26 26 A T T 3 S+ 0 0 0 -2,-0.4 99,-0.1 1,-0.3 -1,-0.1 0.764 90.4 58.2 -69.0 -23.6 -15.0 23.2 30.2 27 27 A G T 3 S+ 0 0 22 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.316 90.8 85.3 -88.9 10.0 -14.4 19.5 29.5 28 28 A A < - 0 0 15 -3,-1.8 59,-3.1 57,-0.2 60,-0.1 -0.961 55.6-168.2-114.5 126.0 -12.3 19.1 32.6 29 29 A D S S+ 0 0 55 -2,-0.5 59,-1.5 57,-0.2 2,-0.2 0.905 78.0 30.6 -72.1 -37.3 -14.0 18.4 35.9 30 30 A D S S- 0 0 46 57,-0.2 2,-0.5 56,-0.2 57,-0.2 -0.684 84.3-108.1-121.1 171.2 -10.7 19.0 37.7 31 31 A T - 0 0 0 43,-0.5 45,-2.0 -2,-0.2 2,-0.5 -0.828 31.9-172.8 -98.2 121.7 -7.6 21.0 37.4 32 32 A V E -gH 76 84B 6 52,-0.7 52,-2.8 -2,-0.5 2,-0.3 -0.977 2.1-171.7-131.3 118.6 -4.5 19.1 36.5 33 33 A L E -g 77 0B 0 43,-2.5 45,-2.3 -2,-0.5 47,-0.2 -0.791 30.4 -97.7-103.3 148.9 -1.2 20.8 36.5 34 34 A E - 0 0 87 -2,-0.3 2,-0.6 43,-0.2 -1,-0.2 0.086 64.3 -63.9 -60.1 168.2 2.1 19.4 35.3 35 35 A E S S+ 0 0 120 43,-0.3 2,-0.4 45,-0.2 -1,-0.2 -0.428 78.9 174.2 -57.2 108.2 4.5 18.0 37.7 36 36 A M - 0 0 16 -2,-0.6 2,-2.0 -3,-0.2 -3,-0.0 -0.926 48.6-101.1-135.5 163.5 5.4 20.9 39.9 37 37 A S + 0 0 92 -2,-0.4 -19,-0.1 2,-0.0 -2,-0.0 -0.455 65.7 144.6 -66.5 75.6 7.2 22.3 42.8 38 38 A L - 0 0 15 -2,-2.0 2,-0.3 2,-0.1 -2,-0.1 -0.998 34.8-142.5-130.3 131.6 4.1 22.4 45.1 39 39 A P + 0 0 105 0, 0.0 2,-0.3 0, 0.0 -23,-0.1 -0.719 47.3 60.4-106.5 147.3 4.0 21.8 48.9 40 40 A G S S- 0 0 60 -2,-0.3 2,-0.3 2,-0.0 -2,-0.1 -0.909 87.9 -48.5 137.0-175.0 1.6 20.1 51.5 41 41 A R - 0 0 221 -2,-0.3 19,-0.4 19,-0.1 2,-0.3 -0.694 57.4-174.0 -86.0 157.9 0.2 16.6 52.0 42 42 A W - 0 0 92 -2,-0.3 17,-0.2 17,-0.1 34,-0.1 -0.964 14.3-142.2-144.2 154.6 -1.3 15.1 48.9 43 43 A K E -I 58 0B 108 15,-1.2 15,-2.9 -2,-0.3 13,-0.1 -0.947 29.9-103.3-118.4 136.9 -3.2 11.8 48.3 44 44 A P E +I 57 0B 102 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.396 48.0 168.7 -43.5 135.2 -2.9 9.5 45.2 45 45 A K E -I 56 0B 64 11,-2.1 11,-2.9 2,-0.0 2,-0.4 -0.931 21.1-141.4-147.7 154.4 -6.0 10.0 43.0 46 46 A M E -I 55 0B 122 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.953 14.2-163.3-128.2 150.8 -6.5 8.7 39.4 47 47 A I E -I 54 0B 22 7,-2.7 7,-2.1 -2,-0.4 2,-0.4 -0.978 14.1-138.8-139.3 152.6 -8.1 10.2 36.3 48 48 A G E +I 53 0B 51 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.847 25.3 162.7-104.1 135.7 -9.4 9.4 33.0 49 49 A G E > -I 52 0B 23 3,-2.2 3,-0.6 -2,-0.4 102,-0.1 -0.593 60.9 -75.5-130.2-169.4 -8.9 11.5 29.9 50 50 A I T 3 S+ 0 0 33 1,-0.2 101,-0.1 -2,-0.2 103,-0.1 0.942 131.7 46.4 -65.1 -40.6 -9.4 10.3 26.2 51 51 A G T 3 S- 0 0 22 99,-1.4 2,-0.4 101,-0.4 -1,-0.2 0.520 120.6-102.8 -78.6 -6.2 -6.1 8.2 26.1 52 52 A G E < -I 49 0B 18 -3,-0.6 -3,-2.2 98,-0.6 2,-0.5 -0.967 61.0 -7.0 133.5-134.3 -6.9 6.5 29.4 53 53 A F E +I 48 0B 162 -2,-0.4 2,-0.3 98,-0.3 -5,-0.2 -0.904 37.1 179.5-132.3 124.1 -5.6 6.8 33.0 54 54 A I E -I 47 0B 20 -7,-2.1 -7,-2.7 -2,-0.5 2,-0.5 -0.724 26.5-130.0-107.0 159.1 -2.9 8.7 34.9 55 55 A K E +I 46 0B 144 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.928 35.1 177.5-103.5 134.5 -2.2 8.6 38.7 56 56 A V E -I 45 0B 6 -11,-2.9 -11,-2.1 -2,-0.5 2,-0.5 -0.868 30.8-116.4-137.3 164.0 -1.9 12.1 40.1 57 57 A R E -IJ 44 77B 75 20,-2.6 20,-3.0 -2,-0.3 2,-0.4 -0.890 29.0-141.3-110.7 123.6 -1.3 13.5 43.5 58 58 A Q E -IJ 43 76B 28 -15,-2.9 -15,-1.2 -2,-0.5 2,-0.5 -0.780 16.1-173.0 -83.0 128.2 -4.2 15.6 44.9 59 59 A Y E - J 0 75B 4 16,-3.1 16,-2.3 -2,-0.4 3,-0.2 -0.991 9.0-162.8-122.4 135.3 -3.6 18.7 46.9 60 60 A D E + 0 0 50 -2,-0.5 14,-0.1 -19,-0.4 -19,-0.1 -0.675 66.3 35.5-111.5 166.2 -6.6 20.4 48.5 61 61 A Q E S+ 0 0 162 -2,-0.2 2,-0.4 1,-0.2 13,-0.2 0.673 79.1 159.7 67.0 20.0 -6.8 24.0 49.9 62 62 A I E - J 0 73B 26 11,-1.4 11,-2.3 -3,-0.2 2,-0.4 -0.575 34.5-139.9 -84.8 133.8 -4.6 25.4 47.2 63 63 A L E + J 0 72B 102 -2,-0.4 -47,-0.6 9,-0.2 2,-0.3 -0.742 24.0 177.6 -89.3 131.4 -4.6 29.1 46.3 64 64 A I E -EJ 15 71B 0 7,-2.6 7,-2.2 -2,-0.4 2,-0.6 -1.000 25.6-146.8-139.8 137.6 -4.3 30.1 42.6 65 65 A E E +EJ 14 70B 63 -51,-2.5 -51,-1.9 -2,-0.3 2,-0.5 -0.924 20.9 178.8 -99.3 108.5 -4.4 33.4 40.8 66 66 A I E > S-EJ 13 69B 0 3,-3.7 3,-2.4 -2,-0.6 -53,-0.2 -0.994 80.0 -17.2-112.0 122.4 -6.2 32.9 37.3 67 67 A C T 3 S- 0 0 47 -55,-2.1 -1,-0.2 -2,-0.5 -54,-0.1 0.940 127.6 -54.6 45.0 51.5 -6.3 36.4 35.6 68 68 A G T 3 S+ 0 0 59 -56,-0.3 2,-0.7 1,-0.2 -1,-0.3 0.664 119.1 117.4 61.6 10.7 -5.6 38.2 38.9 69 69 A H E < - 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