==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 03-OCT-12 4HEG . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; . AUTHOR H.ZHANG,Y.-F.WANG,I.T.WEBER . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9651.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 128 64.6 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 . 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 . 24 12.1 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 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 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 B P 0 0 82 0, 0.0 198,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 172.0 -29.4 -4.0 18.0 2 2 B Q E -A 198 0A 128 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.976 360.0-162.0-107.8 122.5 -29.3 -6.3 21.0 3 3 B I E -A 197 0A 33 194,-3.4 194,-2.6 -2,-0.5 2,-0.1 -0.934 3.9-150.4-113.1 121.2 -28.4 -9.8 20.0 4 4 B T - 0 0 71 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.322 12.9-133.0 -82.8 171.5 -29.1 -12.7 22.3 5 5 B L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.135 71.9 109.8-119.9 22.1 -27.0 -15.8 22.4 6 6 B W S S+ 0 0 193 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.797 94.4 18.4 -63.7 -31.0 -29.5 -18.6 22.3 7 7 B K S S- 0 0 165 -3,-0.3 0, 0.0 3,-0.0 0, 0.0 -0.845 111.9 -64.8-130.7 173.4 -28.3 -19.3 18.8 8 8 B Q - 0 0 80 -2,-0.3 2,-2.0 1,-0.1 119,-0.1 -0.373 49.0-121.0 -60.7 135.4 -25.2 -18.4 16.8 9 9 B P + 0 0 5 0, 0.0 15,-2.7 0, 0.0 2,-0.3 -0.534 47.5 169.9 -80.0 76.0 -25.0 -14.6 16.3 10 10 B L E +D 23 0B 65 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.732 5.7 174.0 -88.6 136.4 -25.0 -14.7 12.5 11 11 B V E -D 22 0B 21 11,-2.6 11,-2.5 -2,-0.3 2,-0.4 -0.882 33.6-103.5-134.6 163.9 -25.3 -11.5 10.5 12 12 B T E -D 21 0B 89 -2,-0.3 55,-2.8 9,-0.2 2,-0.3 -0.772 37.8-172.6 -89.7 135.3 -25.1 -10.5 6.9 13 13 B I E -DE 20 66B 1 7,-3.0 7,-2.1 -2,-0.4 2,-0.5 -0.892 18.8-144.2-120.9 153.7 -22.0 -8.7 5.7 14 14 B K E +DE 19 65B 93 51,-2.3 51,-2.4 -2,-0.3 2,-0.3 -0.995 31.3 159.4-115.4 127.0 -21.0 -7.0 2.5 15 15 B I E > -DE 18 64B 1 3,-2.7 3,-2.3 -2,-0.5 49,-0.1 -0.989 65.0 -5.2-146.7 130.6 -17.3 -7.5 1.5 16 16 B G T 3 S- 0 0 46 47,-0.6 21,-0.1 -2,-0.3 3,-0.1 0.801 129.1 -56.1 57.6 32.3 -15.6 -7.1 -1.8 17 17 B G T 3 S+ 0 0 65 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.448 117.6 109.5 77.7 4.2 -19.0 -6.5 -3.4 18 18 B Q E < -D 15 0B 80 -3,-2.3 -3,-2.7 2,-0.0 2,-0.4 -0.844 63.7-132.9-113.8 145.8 -20.3 -9.8 -2.1 19 19 B L E +D 14 0B 116 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.841 33.9 166.9 -94.2 136.6 -22.9 -10.7 0.5 20 20 B K E -D 13 0B 31 -7,-2.1 -7,-3.0 -2,-0.4 2,-0.4 -0.944 35.5-119.3-141.4 160.9 -21.9 -13.4 3.0 21 21 B E E +D 12 0B 124 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.871 39.1 176.8 -97.3 137.6 -23.1 -14.7 6.4 22 22 B A E -D 11 0B 1 -11,-2.5 -11,-2.6 -2,-0.4 2,-0.4 -0.981 28.7-117.5-145.5 156.7 -20.7 -14.3 9.2 23 23 B L E -Df 10 84B 11 60,-2.7 62,-3.1 -2,-0.3 2,-0.8 -0.780 22.2-130.0 -95.1 128.0 -20.5 -15.0 13.0 24 24 B L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.4 62,-0.2 -0.753 37.4-172.3 -77.2 109.3 -20.0 -12.1 15.4 25 25 B D > + 0 0 15 60,-2.8 3,-1.7 -2,-0.8 62,-0.3 -0.864 28.3 178.5-121.5 97.6 -17.1 -13.7 17.4 26 26 B T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.705 86.2 61.7 -68.7 -16.7 -15.7 -12.1 20.5 27 27 B G T 3 S+ 0 0 18 96,-0.1 2,-0.5 81,-0.1 -1,-0.3 0.422 89.2 85.5 -86.7 2.4 -13.2 -14.9 20.9 28 28 B A < - 0 0 13 -3,-1.7 59,-3.0 57,-0.2 60,-0.2 -0.905 56.7-166.7-106.7 119.9 -11.6 -14.1 17.6 29 29 B D S S+ 0 0 70 -2,-0.5 59,-1.4 57,-0.2 2,-0.3 0.880 78.1 37.7 -63.4 -40.3 -8.8 -11.4 17.5 30 30 B D S S- 0 0 46 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.746 84.2-112.1-116.9 158.0 -9.0 -11.2 13.7 31 31 B T - 0 0 0 43,-0.5 45,-2.6 -2,-0.3 2,-0.4 -0.812 34.2-170.6 -90.8 127.4 -11.7 -11.4 11.0 32 32 B V E -gH 76 84B 3 52,-1.9 52,-2.7 -2,-0.4 2,-0.4 -0.989 3.8-176.3-131.2 121.2 -11.4 -14.5 8.8 33 33 B I E -g 77 0B 0 43,-3.0 45,-2.3 -2,-0.4 3,-0.2 -0.916 29.1-104.0-120.0 146.1 -13.4 -15.1 5.7 34 34 B E - 0 0 80 -2,-0.4 -1,-0.1 43,-0.2 0, 0.0 -0.094 67.6 -52.8 -56.8 162.2 -13.6 -18.0 3.3 35 35 B E S S+ 0 0 113 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.097 80.1 131.8 -51.1 128.2 -11.8 -18.0 -0.0 36 36 B M - 0 0 13 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.947 55.0 -94.9-164.8 163.3 -12.6 -14.9 -2.1 37 37 B S + 0 0 100 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.727 37.6 178.2 -87.9 138.8 -10.8 -12.2 -4.1 38 38 B L - 0 0 18 -2,-0.4 2,-0.1 2,-0.1 24,-0.0 -0.970 27.3-112.1-133.3 152.7 -9.9 -8.9 -2.5 39 39 B P S S+ 0 0 97 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.428 71.5 33.2 -80.5 159.8 -8.0 -5.9 -4.0 40 40 B G S S- 0 0 65 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.250 95.4 -41.6 92.6-177.1 -4.6 -4.7 -2.9 41 41 B R - 0 0 145 -2,-0.1 19,-0.5 19,-0.0 2,-0.3 -0.418 53.4-170.1 -79.8 161.3 -1.5 -6.4 -1.7 42 42 B W E -I 59 0B 126 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.930 10.1-153.2-142.9 167.9 -1.5 -9.2 0.8 43 43 B K E -I 58 0B 90 15,-1.5 15,-2.9 -2,-0.3 2,-0.1 -0.985 29.9 -99.5-139.4 153.9 0.9 -11.1 2.9 44 44 B P E +I 57 0B 79 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.405 40.6 173.0 -75.9 152.5 0.8 -14.6 4.3 45 45 B K E -I 56 0B 69 11,-2.0 11,-3.0 -2,-0.1 2,-0.5 -0.981 26.2-137.7-150.6 149.5 -0.1 -15.4 7.9 46 46 B M E -I 55 0B 116 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.965 23.0-176.3-107.6 130.3 -0.8 -18.4 10.1 47 47 B I E -I 54 0B 17 7,-2.6 7,-2.5 -2,-0.5 2,-0.4 -0.973 7.2-161.7-123.3 147.4 -3.7 -18.2 12.4 48 48 B G E +I 53 0B 43 -2,-0.4 5,-0.3 5,-0.3 2,-0.2 -0.894 23.1 134.9-137.6 151.7 -4.7 -20.9 15.0 49 49 B G E > -I 52 0B 20 3,-3.2 3,-2.4 -2,-0.4 2,-0.2 -0.615 67.0 -7.7-153.7-144.3 -7.5 -22.2 17.2 50 50 B I T 3 S+ 0 0 21 1,-0.3 101,-1.7 -2,-0.2 102,-0.4 -0.485 134.4 21.8 -67.9 130.9 -9.1 -25.5 18.1 51 51 B G T 3 S- 0 0 30 128,-0.3 2,-0.3 -2,-0.2 -1,-0.3 0.434 121.9 -88.3 87.1 -1.4 -7.5 -28.0 15.8 52 52 B G E < -I 49 0B 28 -3,-2.4 -3,-3.2 100,-0.1 2,-0.3 -0.798 65.4 -26.1 113.0-150.7 -4.4 -26.0 15.0 53 53 B F E -I 48 0B 134 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.3 -0.849 38.4-162.1-116.8 153.3 -3.4 -23.4 12.4 54 54 B I E -I 47 0B 20 -7,-2.5 -7,-2.6 -2,-0.3 2,-0.4 -0.946 24.7-119.7-125.8 151.8 -4.4 -22.5 8.9 55 55 B K E +I 46 0B 145 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.759 39.6 173.6 -90.2 133.7 -2.6 -20.4 6.4 56 56 B V E -I 45 0B 3 -11,-3.0 -11,-2.0 -2,-0.4 2,-0.5 -0.876 33.8-114.1-133.0 164.9 -4.4 -17.3 5.3 57 57 B R E -IJ 44 77B 50 20,-2.8 20,-2.5 -2,-0.3 2,-0.6 -0.926 28.9-143.6-100.7 129.3 -3.9 -14.2 3.1 58 58 B Q E -IJ 43 76B 30 -15,-2.9 -15,-1.5 -2,-0.5 2,-0.4 -0.847 18.6-178.0 -98.8 117.0 -3.8 -10.9 5.1 59 59 B Y E -IJ 42 75B 12 16,-2.6 16,-2.7 -2,-0.6 3,-0.3 -0.962 12.5-151.7-113.8 130.9 -5.4 -7.9 3.4 60 60 B D E + 0 0 36 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.0 -0.611 66.8 22.9-102.1 160.4 -5.3 -4.6 5.1 61 61 B Q E S+ 0 0 140 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.882 75.9 161.9 59.5 44.9 -7.7 -1.6 4.9 62 62 B I E - J 0 73B 14 11,-2.8 11,-2.0 -3,-0.3 2,-0.5 -0.817 33.8-135.1 -97.6 132.9 -10.7 -3.5 3.7 63 63 B I E + J 0 72B 109 -2,-0.4 -47,-0.6 9,-0.2 2,-0.4 -0.758 27.2 177.7 -91.3 131.9 -14.1 -2.0 4.0 64 64 B I E -EJ 15 71B 0 7,-2.8 7,-2.4 -2,-0.5 2,-0.6 -0.974 23.8-146.1-129.6 143.4 -16.8 -4.2 5.3 65 65 B E E -EJ 14 70B 72 -51,-2.4 -51,-2.3 -2,-0.4 2,-0.6 -0.963 19.4-167.0-110.0 119.9 -20.5 -3.5 6.0 66 66 B I E > -EJ 13 69B 0 3,-2.9 3,-2.4 -2,-0.6 -53,-0.2 -0.947 69.9 -30.5-115.5 113.1 -21.6 -5.6 9.0 67 67 B A T 3 S- 0 0 40 -55,-2.8 -1,-0.2 -2,-0.6 -54,-0.1 0.866 129.7 -43.7 46.9 39.7 -25.3 -5.8 9.6 68 68 B G T 3 S+ 0 0 54 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.395 118.1 108.7 92.5 -9.6 -25.6 -2.3 8.1 69 69 B H E < - J 0 66B 70 -3,-2.4 -3,-2.9 2,-0.0 2,-0.2 -0.893 61.5-135.1-110.2 127.6 -22.6 -0.7 9.9 70 70 B K E + J 0 65B 163 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.500 29.0 165.0 -86.0 147.2 -19.5 0.1 8.0 71 71 B A E - J 0 64B 8 -7,-2.4 -7,-2.8 -2,-0.2 2,-0.4 -0.984 22.2-147.2-148.1 155.3 -16.0 -0.6 9.2 72 72 B I E + J 0 63B 69 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.985 41.2 102.3-125.8 143.5 -12.5 -0.8 7.8 73 73 B G E - 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