==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-MAY-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 11-FEB-11 3QOZ . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS; . AUTHOR K.GRANTZ SASKOVA,J.BRYNDA,P.REZACOVA,J.KONVALINKA . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10139.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 130 65.7 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 . 23 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 7.1 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 2 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 0 PARALLEL BRIDGES PER LADDER . 2 2 3 0 0 2 1 3 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 83 0, 0.0 198,-1.7 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0-174.5 -27.3 30.2 24.6 2 2 A Q E -A 198 0A 118 196,-0.2 2,-0.4 197,-0.2 196,-0.3 -0.881 360.0-166.0-100.9 135.3 -24.9 30.9 27.4 3 3 A I E -A 197 0A 38 194,-4.0 194,-2.6 -2,-0.4 2,-0.1 -0.977 12.9-144.7-131.3 131.4 -23.8 28.0 29.6 4 4 A T - 0 0 78 -2,-0.4 3,-0.2 192,-0.2 192,-0.1 -0.245 20.6-128.1 -73.3 174.3 -22.1 27.7 33.0 5 5 A L S S+ 0 0 0 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.104 74.2 110.2-123.4 21.2 -19.7 24.9 33.8 6 6 A W S S+ 0 0 154 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.800 91.7 30.7 -64.3 -28.5 -21.0 23.4 37.0 7 7 A Q S S- 0 0 157 -3,-0.2 0, 0.0 1,-0.0 0, 0.0 -0.839 111.8 -76.8-122.6 160.9 -22.0 20.4 35.0 8 8 A R - 0 0 128 -2,-0.3 2,-2.2 1,-0.1 119,-0.1 -0.396 47.4-118.2 -55.1 132.6 -20.4 18.9 31.8 9 9 A P + 0 0 4 0, 0.0 15,-3.0 0, 0.0 2,-0.3 -0.503 50.4 169.7 -77.9 72.1 -21.4 21.1 28.8 10 10 A L E +D 23 0B 90 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.692 7.3 179.1 -88.8 137.1 -23.3 18.3 27.0 11 11 A V E -D 22 0B 14 11,-3.0 11,-2.5 -2,-0.3 2,-0.3 -0.905 31.6-104.7-133.8 161.1 -25.4 19.2 24.0 12 12 A T E -D 21 0B 80 -2,-0.3 55,-2.7 9,-0.2 2,-0.3 -0.675 37.7-171.9 -84.2 141.5 -27.6 17.3 21.5 13 13 A I E -DE 20 66B 2 7,-3.0 7,-2.8 -2,-0.3 2,-0.5 -0.956 15.5-152.3-130.7 151.4 -26.1 16.8 18.1 14 14 A K E +DE 19 65B 105 51,-1.9 51,-2.6 -2,-0.3 2,-0.3 -0.999 27.8 157.0-124.5 125.8 -27.6 15.4 14.9 15 15 A I E > +DE 18 64B 2 3,-2.5 3,-2.8 -2,-0.5 49,-0.1 -0.985 64.7 0.9-151.6 136.4 -25.2 13.7 12.4 16 16 A G T 3 S- 0 0 50 47,-0.6 3,-0.1 -2,-0.3 21,-0.1 0.829 130.0 -58.1 50.2 40.3 -25.7 11.1 9.7 17 17 A G T 3 S+ 0 0 67 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.423 116.7 113.3 72.9 2.2 -29.5 11.1 10.5 18 18 A Q E < -D 15 0B 77 -3,-2.8 -3,-2.5 0, 0.0 2,-0.5 -0.803 61.5-134.6-112.8 151.2 -28.7 10.1 14.2 19 19 A L E +D 14 0B 129 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.879 33.7 162.5-107.3 131.0 -29.2 11.9 17.4 20 20 A K E -D 13 0B 43 -7,-2.8 -7,-3.0 -2,-0.5 2,-0.4 -0.871 36.7-118.6-139.3 165.3 -26.3 11.9 20.0 21 21 A E E +D 12 0B 111 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.914 36.6 178.5-104.8 139.6 -25.1 13.7 23.1 22 22 A A E -D 11 0B 1 -11,-2.5 -11,-3.0 -2,-0.4 2,-0.5 -0.981 27.8-115.5-145.5 153.7 -21.7 15.4 22.8 23 23 A L E -Df 10 84B 7 60,-3.0 62,-3.3 -2,-0.3 2,-0.8 -0.738 21.7-131.2 -92.1 124.9 -19.4 17.5 25.0 24 24 A L E - f 0 85B 0 -15,-3.0 2,-0.6 -2,-0.5 62,-0.1 -0.696 36.6-171.6 -71.6 114.1 -18.5 21.1 24.0 25 25 A D > + 0 0 15 60,-2.7 3,-1.9 -2,-0.8 62,-0.4 -0.795 28.2 178.3-125.1 92.1 -14.8 20.8 24.5 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.696 86.5 60.3 -64.5 -18.2 -12.6 23.9 24.2 27 27 A G T 3 S+ 0 0 17 81,-0.1 2,-0.6 96,-0.1 -1,-0.3 0.464 88.7 86.2 -86.6 -4.0 -9.5 21.7 25.0 28 28 A A < - 0 0 12 -3,-1.9 59,-3.1 57,-0.2 60,-0.2 -0.892 58.0-165.6-100.3 120.5 -10.1 19.5 21.9 29 29 A D S S+ 0 0 45 -2,-0.6 59,-1.5 57,-0.2 2,-0.3 0.898 79.2 33.4 -62.2 -41.5 -8.6 20.9 18.6 30 30 A D S S- 0 0 57 57,-0.2 2,-0.3 56,-0.1 57,-0.1 -0.828 86.1-109.6-121.2 153.1 -10.7 18.4 16.6 31 31 A T E -g 75 0B 0 43,-0.6 45,-2.1 -2,-0.3 2,-0.4 -0.645 35.5-174.2 -80.0 132.7 -14.2 16.8 16.9 32 32 A V E -gH 76 84B 3 52,-2.3 52,-2.9 -2,-0.3 2,-0.3 -0.977 2.4-170.3-136.1 123.6 -14.1 13.1 17.8 33 33 A L E -g 77 0B 0 43,-3.3 45,-2.2 -2,-0.4 47,-0.2 -0.824 27.0-107.1-113.5 150.3 -17.1 10.9 17.9 34 34 A E - 0 0 77 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.124 68.6 -48.4 -65.4 168.3 -17.5 7.3 19.2 35 35 A E S S+ 0 0 126 45,-0.2 2,-0.3 43,-0.1 -1,-0.2 -0.058 80.0 135.2 -41.6 126.0 -17.9 4.5 16.7 36 36 A M - 0 0 11 -3,-0.2 2,-0.8 2,-0.1 -3,-0.1 -0.950 57.3 -97.8-161.1 163.5 -20.6 5.2 14.1 37 37 A N - 0 0 126 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.837 35.2-178.7 -88.5 113.2 -21.0 4.8 10.4 38 38 A L - 0 0 3 -2,-0.8 2,-0.1 2,-0.1 -2,-0.1 -0.947 29.7-124.2-100.0 134.7 -20.4 8.0 8.6 39 39 A P + 0 0 93 0, 0.0 2,-0.2 0, 0.0 -23,-0.0 -0.458 65.3 26.8 -81.0 154.0 -20.9 7.5 4.9 40 40 A G S S- 0 0 62 -2,-0.1 2,-0.3 19,-0.0 -2,-0.1 -0.474 95.4 -14.9 104.2-166.9 -18.2 8.3 2.4 41 41 A R + 0 0 224 -2,-0.2 19,-0.6 19,-0.1 2,-0.3 -0.541 55.8 174.7 -85.1 139.1 -14.4 8.5 2.2 42 42 A W E -I 59 0B 125 -2,-0.3 17,-0.2 17,-0.1 15,-0.1 -0.846 18.2-143.8-133.5 169.9 -12.2 8.6 5.2 43 43 A K E -I 58 0B 140 15,-1.3 15,-2.9 -2,-0.3 2,-0.1 -0.982 27.7-106.5-134.8 147.0 -8.4 8.5 6.1 44 44 A P E +I 57 0B 108 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.482 47.5 163.6 -70.3 143.6 -6.5 6.9 8.9 45 45 A K E -I 56 0B 81 11,-1.7 11,-3.1 -2,-0.1 2,-0.4 -0.977 28.9-136.7-159.1 157.2 -5.2 9.3 11.5 46 46 A M E -I 55 0B 108 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.989 16.3-173.1-128.2 130.4 -3.9 9.3 15.1 47 47 A I E -I 54 0B 17 7,-2.1 7,-2.6 -2,-0.4 2,-0.4 -0.950 11.2-146.3-123.8 145.2 -4.8 11.7 17.8 48 48 A G E +I 53 0B 44 -2,-0.4 5,-0.3 5,-0.2 2,-0.2 -0.866 24.5 149.8-114.8 144.1 -3.3 12.0 21.3 49 49 A G E > -I 52 0B 20 3,-3.6 3,-1.4 101,-0.4 2,-0.4 -0.595 58.6 -34.9-139.3-152.5 -4.6 12.9 24.6 50 50 A I T 3 S+ 0 0 25 1,-0.2 99,-0.4 -2,-0.2 102,-0.3 -0.595 131.3 23.5 -71.2 127.0 -4.1 12.3 28.3 51 51 A G T 3 S- 0 0 30 128,-0.4 2,-0.3 -2,-0.4 102,-0.3 0.283 125.7 -78.9 98.6 -13.6 -3.1 8.6 28.5 52 52 A G E < -I 49 0B 24 -3,-1.4 -3,-3.6 98,-0.3 2,-0.2 -0.885 67.8 -30.1 124.8-148.7 -1.8 8.4 25.0 53 53 A F E -I 48 0B 145 -2,-0.3 2,-0.3 98,-0.3 -5,-0.2 -0.669 33.8-159.3-116.2 155.9 -3.1 8.0 21.5 54 54 A I E -I 47 0B 18 -7,-2.6 -7,-2.1 -2,-0.2 2,-0.4 -0.981 24.1-121.4-128.4 150.6 -6.0 6.5 19.6 55 55 A R E +I 46 0B 204 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.731 40.0 178.9 -84.0 135.4 -6.4 5.5 15.9 56 56 A V E -I 45 0B 7 -11,-3.1 -11,-1.7 -2,-0.4 2,-0.5 -0.888 31.6-119.7-135.0 162.7 -9.4 7.3 14.3 57 57 A R E -IJ 44 77B 46 20,-3.2 20,-2.6 -2,-0.3 2,-0.6 -0.922 28.6-144.0-102.7 127.9 -11.1 7.6 10.9 58 58 A Q E -IJ 43 76B 45 -15,-2.9 -15,-1.3 -2,-0.5 2,-0.5 -0.870 16.3-173.8 -99.8 119.4 -11.1 11.1 9.5 59 59 A Y E -IJ 42 75B 7 16,-3.1 16,-3.2 -2,-0.6 3,-0.3 -0.949 11.9-150.2-110.4 125.9 -14.2 12.3 7.6 60 60 A D E + 0 0 67 -19,-0.6 14,-0.2 -2,-0.5 -19,-0.1 -0.601 68.0 11.4 -97.9 154.2 -14.1 15.6 5.9 61 61 A Q E S+ 0 0 159 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.901 79.1 166.2 49.2 53.0 -17.0 18.1 5.1 62 62 A I E - J 0 73B 24 11,-2.8 11,-2.2 -3,-0.3 2,-0.4 -0.863 34.7-127.2 -96.6 133.6 -19.5 16.3 7.4 63 63 A L E + J 0 72B 98 -2,-0.5 -47,-0.6 9,-0.2 2,-0.4 -0.679 33.3 174.3 -79.1 127.7 -22.7 18.1 8.3 64 64 A I E -EJ 15 71B 0 7,-3.2 7,-2.7 -2,-0.4 2,-0.6 -0.993 24.6-148.3-131.6 142.1 -23.5 18.3 12.0 65 65 A E E -EJ 14 70B 63 -51,-2.6 -51,-1.9 -2,-0.4 2,-0.6 -0.955 16.6-166.4-107.0 119.8 -26.2 20.1 13.8 66 66 A I E > S-EJ 13 69B 0 3,-3.4 3,-2.4 -2,-0.6 -53,-0.2 -0.935 71.6 -33.4-113.0 111.6 -25.0 21.2 17.3 67 67 A C T 3 S- 0 0 58 -55,-2.7 -1,-0.2 -2,-0.6 -54,-0.1 0.861 128.7 -43.0 44.8 44.5 -27.8 22.3 19.6 68 68 A G T 3 S+ 0 0 54 1,-0.2 2,-0.5 -56,-0.2 -1,-0.3 0.521 117.4 112.4 84.2 5.2 -29.6 23.6 16.5 69 69 A H E < - J 0 66B 68 -3,-2.4 -3,-3.4 2,-0.0 2,-0.3 -0.961 60.5-138.9-111.5 123.5 -26.6 25.2 14.8 70 70 A K E + J 0 65B 138 -2,-0.5 2,-0.3 -5,-0.3 -5,-0.2 -0.594 26.4 170.9 -83.3 137.8 -25.4 23.7 11.6 71 71 A A E - J 0 64B 5 -7,-2.7 -7,-3.2 -2,-0.3 2,-0.5 -0.969 21.5-151.7-140.4 150.1 -21.7 23.2 10.9 72 72 A I E + J 0 63B 96 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.996 44.3 108.7-124.3 124.5 -19.8 21.4 8.2 73 73 A G E - 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