==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 14-FEB-94 1HVR . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR C.-H.CHANG . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9814.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 134 67.7 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 . 72 36.4 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 . 27 13.6 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 1 4 0 0 3 1 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 82 0, 0.0 198,-2.5 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 173.8 -12.7 39.1 29.8 2 2 A Q E -A 198 0A 126 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.898 360.0-158.1-106.1 137.2 -14.3 37.3 27.0 3 3 A V E -A 197 0A 16 194,-3.2 194,-3.1 -2,-0.4 2,-0.3 -0.987 1.0-157.4-117.2 119.2 -12.3 34.6 25.4 4 4 A T E > -A 196 0A 59 -2,-0.5 3,-0.5 192,-0.2 192,-0.1 -0.695 22.5-126.5 -89.8 159.4 -13.1 33.6 21.8 5 5 A L T 3 S+ 0 0 1 190,-0.6 186,-0.2 -2,-0.3 185,-0.1 -0.096 80.0 104.1-107.5 33.9 -11.9 30.1 21.0 6 6 A W T 3 S+ 0 0 182 2,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.660 89.7 41.0 -81.4 -17.1 -9.9 30.5 17.9 7 7 A Q S < S- 0 0 86 -3,-0.5 -4,-0.0 180,-0.0 180,-0.0 -0.855 110.1 -84.8-117.1 157.3 -6.8 30.2 20.1 8 8 A R - 0 0 109 -2,-0.3 2,-1.9 1,-0.1 119,-0.1 -0.500 48.3-118.6 -58.0 131.9 -6.2 27.8 22.9 9 9 A P + 0 0 1 0, 0.0 15,-3.3 0, 0.0 2,-0.4 -0.562 51.5 168.0 -76.2 86.9 -7.8 29.6 25.9 10 10 A L E -D 23 0B 74 -2,-1.9 2,-0.3 13,-0.2 13,-0.2 -0.824 11.3-177.5-101.9 145.5 -4.6 29.9 27.9 11 11 A V E -D 22 0B 17 11,-3.0 11,-2.2 -2,-0.4 2,-0.4 -0.926 29.0-107.6-134.1 158.4 -4.2 32.0 30.9 12 12 A T E -D 21 0B 92 -2,-0.3 55,-2.3 9,-0.2 2,-0.3 -0.755 37.8-176.5 -81.6 133.9 -1.4 33.0 33.3 13 13 A I E -DE 20 66B 4 7,-2.9 7,-2.6 -2,-0.4 2,-0.4 -0.923 18.7-151.9-119.8 153.7 -1.6 31.5 36.9 14 14 A K E +DE 19 65B 98 51,-2.3 51,-2.5 -2,-0.3 2,-0.3 -0.993 27.9 156.1-116.5 135.9 0.4 31.9 40.0 15 15 A I E > +DE 18 64B 2 3,-2.1 3,-2.2 -2,-0.4 49,-0.1 -0.960 68.1 4.3-150.9 137.2 0.5 28.9 42.4 16 16 A G T 3 S- 0 0 42 47,-0.6 3,-0.1 -2,-0.3 21,-0.1 0.808 127.9 -63.2 59.6 25.4 3.1 28.1 44.9 17 17 A G T 3 S+ 0 0 65 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.485 114.5 114.2 75.3 -0.8 4.9 31.3 44.1 18 18 A Q E < -D 15 0B 63 -3,-2.2 -3,-2.1 0, 0.0 2,-0.5 -0.758 63.8-132.0-106.7 151.6 5.5 30.0 40.6 19 19 A L E +D 14 0B 140 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.874 35.9 158.3-105.1 130.8 4.1 31.4 37.4 20 20 A K E -D 13 0B 40 -7,-2.6 -7,-2.9 -2,-0.5 2,-0.4 -0.894 34.0-126.9-136.4 166.1 2.6 29.0 34.9 21 21 A E E -D 12 0B 116 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.942 28.8-176.1-117.7 155.2 0.2 29.1 32.1 22 22 A A E -D 11 0B 0 -11,-2.2 -11,-3.0 -2,-0.4 2,-0.4 -0.965 26.3-109.8-148.8 155.5 -2.8 26.8 32.0 23 23 A L E -Df 10 84B 3 60,-2.7 62,-3.0 -2,-0.3 2,-0.7 -0.696 26.5-127.4 -88.4 133.1 -5.7 26.0 29.6 24 24 A L E - f 0 85B 1 -15,-3.3 2,-0.5 -2,-0.4 62,-0.2 -0.782 37.2-173.4 -82.4 119.9 -9.2 27.0 30.5 25 25 A D > + 0 0 12 60,-2.7 3,-1.1 -2,-0.7 62,-0.3 -0.853 28.0 179.2-130.1 101.5 -11.1 23.8 30.2 26 26 A T T 3 S+ 0 0 0 -2,-0.5 99,-0.1 1,-0.2 -1,-0.1 0.750 86.4 57.3 -67.3 -23.1 -14.8 23.3 30.5 27 27 A G T 3 S+ 0 0 12 96,-0.1 2,-0.6 81,-0.1 -1,-0.2 0.639 89.2 86.1 -82.8 -9.1 -14.7 19.6 29.9 28 28 A A < - 0 0 20 -3,-1.1 59,-3.2 57,-0.2 60,-0.2 -0.781 61.4-160.3 -99.9 126.5 -12.4 19.0 32.8 29 29 A D S S+ 0 0 58 -2,-0.6 59,-1.7 57,-0.2 2,-0.2 0.891 75.0 23.4 -70.4 -36.1 -14.1 18.5 36.1 30 30 A D S S- 0 0 61 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.710 85.4 -96.7-128.2 175.0 -11.0 19.3 38.1 31 31 A T E -g 75 0B 0 43,-0.5 45,-2.5 -2,-0.2 2,-0.4 -0.807 33.9-173.3 -97.3 131.4 -7.7 21.0 37.8 32 32 A V E -gH 76 84B 6 52,-1.5 52,-2.5 -2,-0.5 2,-0.4 -0.984 1.9-171.5-129.1 125.1 -4.5 19.1 36.9 33 33 A L E -g 77 0B 0 43,-3.0 45,-3.1 -2,-0.4 3,-0.2 -0.876 27.7-108.2-115.1 145.0 -1.0 20.5 36.9 34 34 A E E -g 78 0B 81 -2,-0.4 -1,-0.1 43,-0.2 49,-0.0 -0.174 69.2 -49.4 -56.1 163.8 2.1 19.2 35.8 35 35 A E S S+ 0 0 116 43,-0.5 2,-0.3 45,-0.2 -1,-0.2 -0.053 77.1 155.3 -38.6 118.8 4.6 18.1 38.3 36 36 A M - 0 0 12 -3,-0.2 2,-0.8 2,-0.0 -20,-0.0 -0.971 48.6-102.8-147.6 159.3 5.2 20.8 40.9 37 37 A S + 0 0 84 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.786 42.8 179.8 -79.7 106.7 6.4 21.4 44.4 38 38 A L - 0 0 14 -2,-0.8 2,-0.9 2,-0.1 -2,-0.0 -0.954 29.3-124.6-116.3 127.6 3.4 22.1 46.5 39 39 A P S S+ 0 0 109 0, 0.0 2,-0.3 0, 0.0 -23,-0.1 -0.401 74.5 42.2 -53.4 99.9 3.5 22.8 50.2 40 40 A G S S- 0 0 57 -2,-0.9 2,-0.2 19,-0.0 -2,-0.1 -0.995 86.9 -64.5 163.5-161.7 1.3 20.3 51.9 41 41 A R - 0 0 131 -2,-0.3 2,-0.3 19,-0.1 19,-0.3 -0.650 47.6-161.4-106.2 171.5 0.2 16.7 52.2 42 42 A W - 0 0 120 -2,-0.2 17,-0.2 17,-0.1 34,-0.0 -0.984 16.9-133.6-152.3 162.1 -1.6 14.9 49.4 43 43 A K E -I 58 0B 128 15,-2.4 15,-3.8 -2,-0.3 2,-0.2 -0.942 30.7-116.2-113.5 139.7 -3.8 12.0 48.6 44 44 A P E +I 57 0B 93 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.536 42.4 166.6 -68.0 140.1 -3.2 9.6 45.6 45 45 A K E -I 56 0B 90 11,-2.8 11,-3.4 -2,-0.2 2,-0.4 -0.961 25.5-142.0-145.4 155.2 -5.9 9.7 43.0 46 46 A M E -I 55 0B 102 -2,-0.3 2,-0.4 9,-0.3 9,-0.2 -0.976 15.6-168.9-118.1 146.0 -6.2 8.5 39.5 47 47 A I E -I 54 0B 31 7,-2.9 7,-3.1 -2,-0.4 2,-0.4 -0.940 12.4-136.3-128.0 156.3 -8.0 10.3 36.8 48 48 A G E +I 53 0B 47 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.895 26.0 162.7-115.9 142.2 -9.1 9.2 33.4 49 49 A G - 0 0 23 3,-3.1 3,-0.5 -2,-0.4 102,-0.1 -0.437 57.7 -54.5-131.3-154.9 -8.8 11.0 30.1 50 50 A I S S+ 0 0 30 1,-0.2 101,-0.2 -2,-0.2 103,-0.1 0.929 131.2 29.0 -60.1 -45.7 -8.9 10.3 26.5 51 51 A G S S- 0 0 29 99,-2.0 2,-0.3 101,-0.4 -1,-0.2 0.441 122.7 -69.4-100.2 3.9 -6.2 7.7 26.4 52 52 A G - 0 0 26 98,-0.8 -3,-3.1 -3,-0.5 2,-0.4 -0.993 68.0 -34.1 148.3-158.3 -6.4 6.1 29.8 53 53 A F E -I 48 0B 153 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.809 38.0-167.2-108.6 143.0 -5.7 6.8 33.5 54 54 A I E -I 47 0B 20 -7,-3.1 -7,-2.9 -2,-0.4 2,-0.5 -0.939 21.1-126.9-120.3 155.4 -3.0 8.8 35.2 55 55 A K E +I 46 0B 143 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.3 -0.859 35.8 173.0 -98.6 125.6 -2.1 8.8 38.9 56 56 A V E -I 45 0B 4 -11,-3.4 -11,-2.8 -2,-0.5 2,-0.5 -0.828 32.6-117.0-125.9 164.4 -2.1 12.2 40.5 57 57 A R E -IJ 44 77B 55 20,-2.4 20,-2.4 -2,-0.3 2,-0.6 -0.934 26.4-144.1-103.3 124.7 -1.7 13.7 44.0 58 58 A Q E -IJ 43 76B 49 -15,-3.8 -15,-2.4 -2,-0.5 2,-0.4 -0.782 18.3-177.4 -85.5 123.9 -4.7 15.6 45.3 59 59 A Y E - J 0 75B 10 16,-2.6 16,-2.3 -2,-0.6 3,-0.3 -0.954 11.8-151.6-117.3 142.7 -3.9 18.6 47.4 60 60 A D E + 0 0 46 -2,-0.4 14,-0.2 -19,-0.3 -19,-0.1 -0.689 67.4 23.7-112.3 165.2 -6.7 20.5 48.9 61 61 A Q E S+ 0 0 154 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.893 76.6 161.4 44.8 51.8 -7.0 24.2 49.9 62 62 A I E - J 0 73B 17 11,-2.6 11,-1.5 -3,-0.3 2,-0.4 -0.827 34.6-132.5 -98.3 137.5 -4.4 25.4 47.4 63 63 A L E + J 0 72B 87 -2,-0.4 -47,-0.6 9,-0.2 2,-0.3 -0.761 29.1 173.7 -90.4 135.1 -4.4 29.0 46.5 64 64 A I E -EJ 15 71B 1 7,-2.4 7,-1.7 -2,-0.4 2,-0.5 -0.969 23.6-149.5-132.5 148.5 -4.2 29.9 42.8 65 65 A E E -EJ 14 70B 60 -51,-2.5 -51,-2.3 -2,-0.3 2,-0.5 -0.978 13.3-173.2-122.5 117.6 -4.4 33.3 41.1 66 66 A I E > S-EJ 13 69B 0 3,-2.5 3,-1.2 -2,-0.5 -53,-0.2 -0.956 73.5 -35.0-112.2 111.5 -5.9 32.9 37.6 67 67 A X T 3 S- 0 0 69 -55,-2.3 2,-0.8 -2,-0.5 -53,-0.2 -0.271 127.1 -33.5 47.1-153.4 -5.6 36.3 35.9 68 68 A G T 3 S+ 0 0 75 -3,-0.1 2,-0.5 -55,-0.1 -1,-0.2 0.039 119.0 106.5 -80.5 39.6 -6.2 38.7 38.9 69 69 A H E < - J 0 66B 62 -3,-1.2 -3,-2.5 -2,-0.8 2,-0.3 -0.953 57.3-150.7-123.5 123.9 -8.6 36.2 40.5 70 70 A K E + J 0 65B 140 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.689 18.9 171.3 -88.4 144.7 -7.9 34.1 43.6 71 71 A A E - J 0 64B 4 -7,-1.7 -7,-2.4 -2,-0.3 2,-0.4 -0.948 18.8-151.7-142.7 148.1 -9.6 30.8 44.1 72 72 A I E + J 0 63B 63 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.990 43.6 100.8-122.8 138.2 -8.8 28.2 46.7 73 73 A G E - 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