==== 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/HYDROLASE INHIBITOR 24-JAN-00 1DW6 . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR B.MAHALINGAM,J.M.LOUIS,C.C.REED,J.M.ADOMAT,J.KROUSE,Y.F.WANG . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9801.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 136 68.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 6.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 74 37.2 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 . 26 13.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 6.5 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 3 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 0 PARALLEL BRIDGES PER LADDER . 2 0 5 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 C P 0 0 92 0, 0.0 198,-1.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 173.0 14.1 14.4 29.2 2 2 C Q E -A 198 0A 126 196,-0.2 2,-0.6 197,-0.1 196,-0.2 -0.986 360.0-159.4-120.7 121.0 17.8 14.6 28.2 3 3 C I E -A 197 0A 34 194,-3.8 194,-2.8 -2,-0.5 2,-0.1 -0.897 5.2-150.7-107.4 117.9 18.4 15.5 24.5 4 4 C T E -A 196 0A 60 -2,-0.6 3,-0.4 192,-0.2 192,-0.1 -0.444 15.2-130.7 -79.3 160.3 21.8 14.7 23.0 5 5 C L S S+ 0 0 3 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.195 75.8 106.9-103.4 21.4 23.2 16.8 20.2 6 6 C W S S+ 0 0 180 185,-0.1 2,-0.3 2,-0.1 -1,-0.2 0.821 93.6 23.1 -62.7 -33.3 24.1 14.3 17.5 7 7 C K S S- 0 0 153 -3,-0.4 0, 0.0 1,-0.0 0, 0.0 -0.804 110.7 -71.6-126.5 167.5 21.1 15.5 15.6 8 8 C R - 0 0 142 -2,-0.3 2,-1.8 1,-0.1 119,-0.1 -0.401 52.3-115.1 -62.1 134.6 19.2 18.8 15.6 9 9 C P + 0 0 5 0, 0.0 15,-2.8 0, 0.0 2,-0.4 -0.540 49.1 171.3 -76.2 81.4 17.1 19.1 18.8 10 10 C L E +D 23 0B 92 -2,-1.8 2,-0.3 13,-0.2 13,-0.2 -0.760 6.2 175.0 -96.8 137.5 13.6 19.0 17.4 11 11 C V E -D 22 0B 17 11,-2.8 11,-2.8 -2,-0.4 2,-0.4 -0.872 34.0-103.8-134.8 164.3 10.5 18.7 19.5 12 12 C T E -D 21 0B 68 -2,-0.3 55,-2.4 9,-0.2 2,-0.3 -0.781 39.2-175.2 -91.4 133.2 6.7 18.8 18.9 13 13 C I E -DE 20 66B 2 7,-3.2 7,-2.5 -2,-0.4 2,-0.5 -0.864 18.0-142.2-124.4 160.4 5.0 22.0 19.9 14 14 C K E +DE 19 65B 83 51,-1.8 51,-1.8 -2,-0.3 2,-0.3 -0.995 28.2 162.2-126.4 123.6 1.4 23.1 20.0 15 15 C I E > -DE 18 64B 2 3,-2.9 3,-2.5 -2,-0.5 49,-0.1 -0.995 64.6 -5.9-145.0 134.9 0.4 26.6 19.0 16 16 C G T 3 S- 0 0 57 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.784 129.9 -54.1 53.4 30.3 -2.9 28.2 18.0 17 17 C G T 3 S+ 0 0 57 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.517 117.5 112.4 82.8 6.4 -4.5 24.8 18.0 18 18 C Q E < -D 15 0B 96 -3,-2.5 -3,-2.9 2,-0.0 2,-0.4 -0.890 59.7-138.5-117.5 145.0 -1.9 23.4 15.6 19 19 C L E +D 14 0B 124 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.826 34.8 153.5 -99.1 134.4 0.9 20.8 16.1 20 20 C K E -D 13 0B 31 -7,-2.5 -7,-3.2 -2,-0.4 2,-0.4 -0.921 41.6-104.3-151.0 171.3 4.3 21.5 14.6 21 21 C E E -D 12 0B 106 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.905 36.9-178.4-104.4 137.1 8.0 20.7 15.0 22 22 C A E -D 11 0B 0 -11,-2.8 -11,-2.8 -2,-0.4 2,-0.5 -0.946 25.1-120.5-136.0 155.4 10.4 23.2 16.4 23 23 C L E -Df 10 84B 12 60,-2.9 62,-2.6 -2,-0.3 2,-0.8 -0.826 21.7-130.9 -98.8 125.3 14.2 23.5 17.1 24 24 C L E - f 0 85B 0 -15,-2.8 2,-0.6 -2,-0.5 62,-0.1 -0.678 32.5-174.8 -76.9 110.6 15.4 24.1 20.6 25 25 C D > - 0 0 4 60,-2.3 3,-1.4 -2,-0.8 62,-0.2 -0.892 23.8-178.6-118.0 101.9 17.8 27.0 20.1 26 26 C T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.636 87.4 61.3 -69.0 -14.7 19.9 28.2 23.1 27 27 C G T 3 S+ 0 0 1 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.366 87.8 86.2 -93.0 2.2 21.4 30.8 20.7 28 28 C A < - 0 0 0 -3,-1.4 59,-2.5 57,-0.2 60,-0.2 -0.909 56.1-167.4-105.5 127.1 18.1 32.4 20.0 29 29 C D S S+ 0 0 24 172,-2.9 59,-1.1 -2,-0.5 2,-0.2 0.825 77.1 38.0 -79.2 -31.4 16.9 35.1 22.4 30 30 C D S S- 0 0 35 171,-0.4 2,-0.5 57,-0.1 57,-0.1 -0.615 84.4-111.9-115.0 172.3 13.4 35.0 20.9 31 31 C T - 0 0 0 43,-0.4 45,-2.8 -2,-0.2 2,-0.5 -0.927 29.0-168.4-109.2 125.5 11.0 32.5 19.5 32 32 C V E -gH 76 84B 0 52,-1.6 52,-3.2 -2,-0.5 2,-0.3 -0.962 2.7-171.7-120.8 120.4 10.3 32.6 15.8 33 33 C I E -g 77 0B 0 43,-3.0 45,-2.1 -2,-0.5 3,-0.2 -0.842 31.6 -98.7-112.2 144.8 7.5 30.5 14.2 34 34 C E E -g 78 0B 74 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.181 62.9 -66.6 -58.2 150.4 6.7 30.0 10.5 35 35 C E S S+ 0 0 100 43,-0.7 2,-0.3 45,-0.1 -1,-0.2 -0.088 70.8 154.0 -43.1 121.3 4.0 32.2 8.9 36 36 C M - 0 0 18 -3,-0.2 2,-1.5 2,-0.0 -3,-0.1 -0.981 51.0-108.6-155.7 144.5 0.6 31.4 10.2 37 37 C S + 0 0 124 -2,-0.3 -2,-0.0 -21,-0.0 0, 0.0 -0.585 45.3 175.8 -76.7 86.0 -2.7 33.2 10.7 38 38 C L - 0 0 18 -2,-1.5 -2,-0.0 2,-0.1 39,-0.0 -0.774 28.0-123.8 -93.6 135.6 -2.9 33.8 14.4 39 39 C P + 0 0 112 0, 0.0 2,-0.1 0, 0.0 -1,-0.0 -0.343 66.3 56.5 -73.2 160.8 -5.7 35.8 15.8 40 40 C G S S- 0 0 61 2,-0.0 2,-0.3 19,-0.0 -2,-0.1 -0.410 88.3 -50.6 112.1 172.2 -5.0 38.8 18.0 41 41 C R + 0 0 182 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.626 53.7 179.8 -87.1 142.3 -3.2 42.1 17.9 42 42 C W - 0 0 85 -2,-0.3 17,-0.2 17,-0.1 -2,-0.0 -0.882 18.5-141.0-137.0 170.3 0.5 42.2 16.8 43 43 C K E -I 58 0B 140 15,-1.4 15,-3.2 -2,-0.3 2,-0.1 -0.992 28.6-106.8-136.2 138.9 3.3 44.7 16.3 44 44 C P E +I 57 0B 79 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.374 45.0 164.8 -65.9 144.4 5.9 44.9 13.5 45 45 C K E -I 56 0B 72 11,-1.9 11,-3.0 -2,-0.1 2,-0.5 -0.985 29.8-138.0-156.0 155.6 9.5 44.0 14.4 46 46 C M E -I 55 0B 101 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.992 19.4-169.8-124.1 125.4 12.8 43.1 12.8 47 47 C I E -I 54 0B 6 7,-2.1 7,-2.4 -2,-0.5 2,-0.3 -0.910 7.2-151.5-114.8 144.2 15.0 40.3 14.1 48 48 C G E +I 53 0B 4 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.769 23.6 146.4-117.3 161.4 18.5 39.5 13.0 49 49 C G E > -I 52 0B 10 3,-2.3 3,-1.0 -2,-0.3 2,-0.3 -0.754 62.9 -26.6-158.3-155.9 20.7 36.5 12.8 50 50 C I T 3 S+ 0 0 8 -2,-0.2 101,-1.4 1,-0.2 102,-0.9 -0.568 131.2 20.2 -70.6 128.4 23.5 35.2 10.6 51 51 C G T 3 S- 0 0 37 -2,-0.3 2,-0.3 128,-0.3 -1,-0.2 0.069 123.5 -71.3 102.5 -28.5 23.0 36.8 7.2 52 52 C G E < -I 49 0B 24 -3,-1.0 -3,-2.3 100,-0.2 99,-0.3 -0.968 64.4 -38.3 145.4-158.0 20.8 39.7 8.2 53 53 C F E -I 48 0B 124 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.766 35.5-163.4-111.8 152.0 17.4 40.7 9.4 54 54 C I E -I 47 0B 25 -7,-2.4 -7,-2.1 -2,-0.3 2,-0.4 -0.950 25.7-114.9-131.2 151.2 13.9 39.6 8.6 55 55 C K E +I 46 0B 155 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.746 41.4 172.1 -87.7 133.8 10.5 41.3 9.2 56 56 C V E -I 45 0B 6 -11,-3.0 -11,-1.9 -2,-0.4 2,-0.5 -0.863 33.7-118.1-136.2 166.8 8.2 39.6 11.7 57 57 C R E -IJ 44 77B 52 20,-2.4 20,-2.5 -2,-0.3 2,-0.6 -0.957 28.5-140.4-110.1 123.4 4.9 40.1 13.5 58 58 C Q E -IJ 43 76B 44 -15,-3.2 -15,-1.4 -2,-0.5 2,-0.5 -0.776 18.4-173.4 -90.3 119.3 5.3 40.2 17.3 59 59 C Y E - J 0 75B 8 16,-2.8 16,-2.7 -2,-0.6 3,-0.4 -0.936 10.8-151.2-111.1 127.9 2.4 38.5 19.2 60 60 C D E + 0 0 89 -19,-0.5 14,-0.2 -2,-0.5 -19,-0.1 -0.585 67.8 17.5 -98.4 162.4 2.4 38.7 23.1 61 61 C Q E S+ 0 0 126 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.825 77.4 168.8 49.1 43.0 1.0 36.3 25.7 62 62 C I E - J 0 73B 28 11,-2.6 11,-2.2 -3,-0.4 2,-0.5 -0.686 31.1-135.1 -86.8 133.0 0.8 33.4 23.3 63 63 C I E + J 0 72B 116 -2,-0.4 -47,-0.6 9,-0.2 2,-0.3 -0.802 33.5 169.1 -89.3 126.9 0.1 30.0 24.9 64 64 C I E -EJ 15 71B 2 7,-2.4 7,-2.7 -2,-0.5 2,-0.5 -0.956 27.8-143.5-138.3 150.9 2.4 27.3 23.6 65 65 C E E -EJ 14 70B 71 -51,-1.8 -51,-1.8 -2,-0.3 2,-0.6 -0.986 13.4-165.0-119.7 122.2 3.2 23.8 24.6 66 66 C I E > S-EJ 13 69B 0 3,-3.3 3,-1.7 -2,-0.5 -53,-0.2 -0.937 73.0 -29.6-112.4 109.5 6.8 22.6 24.2 67 67 C A T 3 S- 0 0 41 -55,-2.4 -1,-0.2 -2,-0.6 -54,-0.1 0.822 129.4 -42.1 53.9 38.8 7.2 18.8 24.4 68 68 C G T 3 S+ 0 0 57 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.448 117.9 113.8 90.2 -0.1 4.2 18.4 26.8 69 69 C H E < - J 0 66B 72 -3,-1.7 -3,-3.3 2,-0.0 -1,-0.2 -0.929 61.3-135.2-109.8 124.5 5.2 21.5 28.8 70 70 C K E + J 0 65B 157 -2,-0.5 2,-0.3 -5,-0.3 -5,-0.2 -0.499 31.4 164.2 -78.5 140.9 3.0 24.6 28.8 71 71 C A E - 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