==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE (ASPARTIC PROTEINASE) 31-MAR-95 1HIH . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR J.P.PRIESTLE,M.G.GRUETTER . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9903.0 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 . 71 35.9 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 . 13 6.6 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 3 2 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 A P 0 0 81 0, 0.0 198,-1.5 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 161.8 -2.3 7.0 34.6 2 2 A Q E -A 198 0A 130 196,-0.2 2,-0.5 197,-0.1 196,-0.2 -0.955 360.0-160.5-110.0 117.3 1.4 6.4 34.3 3 3 A I E -A 197 0A 29 194,-3.2 194,-2.1 -2,-0.6 2,-0.2 -0.875 2.2-153.9-104.6 123.1 2.1 3.3 32.3 4 4 A T - 0 0 78 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.520 13.7-133.4 -87.7 167.9 5.5 1.6 32.7 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 -2,-0.2 185,-0.1 0.145 72.0 108.7-116.9 24.8 7.0 -0.5 29.9 6 6 A W S S+ 0 0 177 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.752 94.0 28.2 -68.4 -22.3 8.2 -3.7 31.5 7 7 A Q S S- 0 0 155 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.877 112.2 -74.6-130.3 165.8 5.3 -5.4 29.8 8 8 A R - 0 0 114 -2,-0.3 2,-2.2 1,-0.1 119,-0.1 -0.287 51.2-116.6 -58.3 136.2 3.5 -4.5 26.6 9 9 A P + 0 0 4 0, 0.0 15,-2.1 0, 0.0 2,-0.4 -0.459 50.8 167.2 -80.3 75.5 1.3 -1.5 27.3 10 10 A L E +D 23 0B 67 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.703 7.4 176.8 -88.1 131.6 -2.1 -3.2 26.7 11 11 A V E -D 22 0B 15 11,-2.9 11,-2.5 -2,-0.4 2,-0.4 -0.869 32.9-104.8-130.1 167.0 -5.2 -1.4 27.9 12 12 A T E -D 21 0B 81 -2,-0.3 55,-1.3 9,-0.2 2,-0.3 -0.780 37.9-175.5 -92.6 134.3 -8.9 -2.1 27.6 13 13 A I E -DE 20 66B 2 7,-3.0 7,-2.4 -2,-0.4 2,-0.5 -0.878 17.8-141.0-124.9 157.8 -10.8 -0.1 25.1 14 14 A K E +DE 19 65B 99 51,-2.3 51,-2.3 -2,-0.3 2,-0.3 -0.993 31.0 156.8-123.0 125.1 -14.5 0.1 24.3 15 15 A I E > +DE 18 64B 2 3,-2.4 3,-2.2 -2,-0.5 49,-0.1 -0.978 67.9 2.8-149.3 133.6 -15.7 0.4 20.7 16 16 A G T 3 S- 0 0 57 47,-0.5 3,-0.1 -2,-0.3 48,-0.1 0.834 129.7 -62.0 60.5 30.0 -18.9 -0.6 19.0 17 17 A G T 3 S+ 0 0 61 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.574 115.0 117.0 71.8 9.2 -20.1 -1.6 22.5 18 18 A Q E < -D 15 0B 112 -3,-2.2 -3,-2.4 2,-0.0 2,-0.4 -0.845 61.7-134.2-110.8 146.5 -17.4 -4.2 22.7 19 19 A L E +D 14 0B 128 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.785 34.0 169.1 -93.8 137.8 -14.5 -4.4 25.1 20 20 A K E -D 13 0B 52 -7,-2.4 -7,-3.0 -2,-0.4 2,-0.4 -0.971 34.4-118.9-147.1 158.4 -11.1 -5.2 23.6 21 21 A E E +D 12 0B 118 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.860 38.2 173.6 -97.1 136.6 -7.4 -5.2 24.5 22 22 A A E -D 11 0B 0 -11,-2.5 -11,-2.9 -2,-0.4 2,-0.4 -0.981 30.0-117.9-145.2 155.5 -5.2 -2.9 22.5 23 23 A L E -Df 10 84B 5 60,-3.0 62,-3.1 -2,-0.3 2,-1.0 -0.766 20.0-132.6 -95.7 132.2 -1.6 -1.7 22.6 24 24 A L E - f 0 85B 0 -15,-2.1 2,-0.6 -2,-0.4 62,-0.1 -0.784 36.6-173.7 -84.2 110.6 -0.7 2.0 23.1 25 25 A D > + 0 0 15 60,-2.6 3,-1.4 -2,-1.0 62,-0.3 -0.873 29.3 178.7-119.2 101.4 1.8 2.3 20.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.569 85.3 65.6 -73.9 -9.7 3.8 5.5 19.8 27 27 A G T 3 S+ 0 0 27 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.351 89.2 83.0 -91.2 5.0 5.5 3.8 16.8 28 28 A A < - 0 0 16 -3,-1.4 59,-3.0 57,-0.2 60,-0.2 -0.941 56.9-166.1-114.1 130.7 2.2 3.8 14.9 29 29 A D S S+ 0 0 53 -2,-0.5 59,-1.0 57,-0.2 2,-0.2 0.840 79.2 38.9 -76.5 -33.0 0.8 6.7 12.9 30 30 A D S S- 0 0 60 57,-0.1 2,-0.5 56,-0.1 57,-0.1 -0.725 81.8-114.1-117.9 167.4 -2.6 5.0 12.7 31 31 A T - 0 0 0 43,-0.4 45,-2.7 -2,-0.2 2,-0.4 -0.872 33.5-175.4-101.6 121.9 -5.0 3.0 14.8 32 32 A V E -gH 76 84B 7 52,-1.0 52,-3.3 -2,-0.5 2,-0.3 -0.981 2.3-175.9-125.4 123.4 -5.5 -0.6 13.5 33 33 A L E -g 77 0B 0 43,-2.8 45,-2.2 -2,-0.4 47,-0.2 -0.762 33.2 -95.9-113.5 158.8 -7.9 -3.0 15.0 34 34 A E - 0 0 80 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.254 66.7 -60.1 -65.8 159.4 -8.6 -6.7 14.2 35 35 A E S S+ 0 0 103 43,-0.4 2,-0.3 45,-0.1 -1,-0.2 -0.082 75.9 139.1 -47.4 132.5 -11.4 -7.6 11.8 36 36 A M - 0 0 27 -3,-0.1 2,-0.4 2,-0.0 -3,-0.1 -0.920 53.0-105.7-171.3 149.8 -14.8 -6.5 13.1 37 37 A S - 0 0 113 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.719 37.9-178.5 -87.5 134.1 -17.9 -5.0 11.7 38 38 A L - 0 0 18 -2,-0.4 2,-0.1 2,-0.2 -2,-0.0 -0.914 31.7-101.1-126.9 154.4 -18.4 -1.3 12.5 39 39 A P S S+ 0 0 103 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.473 79.1 39.8 -75.1 148.7 -21.3 0.9 11.5 40 40 A G S S- 0 0 60 -2,-0.1 2,-0.2 19,-0.1 -2,-0.2 -0.277 94.3 -51.0 106.0 167.0 -20.8 3.3 8.6 41 41 A R - 0 0 240 -2,-0.1 19,-0.5 19,-0.0 2,-0.3 -0.581 52.9-169.2 -79.7 139.3 -19.3 3.5 5.1 42 42 A W - 0 0 123 -2,-0.2 17,-0.2 17,-0.1 34,-0.0 -0.858 8.1-148.6-123.4 161.2 -15.6 2.4 5.0 43 43 A K E -I 58 0B 116 15,-1.3 15,-3.1 -2,-0.3 2,-0.1 -0.971 26.6-101.7-132.5 148.1 -13.1 2.7 2.2 44 44 A P E +I 57 0B 81 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.369 45.8 165.7 -65.5 145.2 -10.2 0.4 1.2 45 45 A K E -I 56 0B 64 11,-1.8 11,-3.0 -2,-0.1 2,-0.4 -0.969 27.9-138.2-155.6 160.8 -6.7 1.4 2.2 46 46 A M E -I 55 0B 99 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.982 19.6-177.4-125.4 138.0 -3.3 -0.1 2.5 47 47 A I E -I 54 0B 17 7,-1.8 7,-2.6 -2,-0.4 2,-0.3 -0.971 10.1-151.1-133.4 150.4 -0.9 0.6 5.4 48 48 A G E +I 53 0B 43 -2,-0.3 2,-0.2 5,-0.2 5,-0.2 -0.808 25.1 142.6-123.5 167.6 2.6 -0.7 5.9 49 49 A G E > -I 52 0B 46 3,-1.9 3,-1.3 -2,-0.3 2,-0.2 -0.786 63.7 -19.2-167.6-156.0 5.1 -1.5 8.7 50 50 A I T 3 S+ 0 0 38 -2,-0.2 101,-2.3 1,-0.2 102,-0.8 -0.469 130.3 18.1 -67.7 133.8 7.8 -4.2 9.3 51 51 A G T 3 S- 0 0 34 100,-0.2 2,-0.3 -2,-0.2 -1,-0.2 0.231 123.7 -68.6 91.5 -18.5 7.3 -7.1 7.0 52 52 A G E < -I 49 0B 27 -3,-1.3 -3,-1.9 100,-0.2 2,-0.3 -0.908 63.3 -40.3 142.8-165.5 5.0 -5.4 4.5 53 53 A F E -I 48 0B 152 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.771 40.3-161.1-107.1 147.5 1.7 -3.8 3.6 54 54 A I E -I 47 0B 19 -7,-2.6 -7,-1.8 -2,-0.3 2,-0.4 -0.951 21.3-119.4-128.4 151.6 -1.8 -4.9 4.6 55 55 A K E +I 46 0B 117 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.733 41.2 174.3 -88.6 136.4 -5.2 -4.1 3.2 56 56 A V E -I 45 0B 3 -11,-3.0 -11,-1.8 -2,-0.4 2,-0.5 -0.889 32.7-117.6-138.0 166.7 -7.5 -2.5 5.7 57 57 A R E -IJ 44 77B 50 20,-2.8 20,-2.1 -2,-0.3 2,-0.6 -0.942 28.2-143.0-108.8 127.1 -11.0 -0.9 5.9 58 58 A Q E -IJ 43 76B 27 -15,-3.1 -15,-1.3 -2,-0.5 2,-0.5 -0.826 17.6-176.9 -96.1 122.0 -11.0 2.7 6.9 59 59 A Y E - J 0 75B 7 16,-3.0 16,-3.1 -2,-0.6 3,-0.3 -0.971 13.5-151.8-116.8 127.1 -13.8 4.0 9.1 60 60 A D E + 0 0 83 -19,-0.5 14,-0.2 -2,-0.5 13,-0.1 -0.604 67.9 14.0 -97.2 156.4 -13.9 7.7 9.9 61 61 A Q E S+ 0 0 164 -2,-0.2 2,-0.3 1,-0.2 -1,-0.2 0.875 76.4 165.1 48.8 50.2 -15.3 9.4 13.0 62 62 A I E - J 0 73B 17 11,-3.5 11,-2.4 -3,-0.3 2,-0.5 -0.759 35.0-129.2 -94.9 139.8 -15.6 6.2 15.2 63 63 A L E + J 0 72B 85 -2,-0.3 -47,-0.5 9,-0.2 2,-0.3 -0.802 33.9 172.7 -88.8 131.5 -16.1 6.8 18.9 64 64 A I E -EJ 15 71B 0 7,-2.9 7,-2.4 -2,-0.5 2,-0.5 -0.995 22.8-145.8-142.3 140.0 -13.7 4.8 21.0 65 65 A E E -EJ 14 70B 44 -51,-2.3 -51,-2.3 -2,-0.3 2,-0.5 -0.959 12.1-172.7-110.5 127.2 -13.1 4.9 24.8 66 66 A I E > S-EJ 13 69B 0 3,-2.6 3,-1.8 -2,-0.5 -53,-0.2 -0.963 75.6 -27.9-120.5 106.0 -9.6 4.4 26.1 67 67 A C T 3 S- 0 0 59 -55,-1.3 -1,-0.1 -2,-0.5 3,-0.1 0.889 128.6 -45.9 54.4 40.2 -9.4 4.1 29.9 68 68 A G T 3 S+ 0 0 61 1,-0.2 2,-0.5 -54,-0.0 -1,-0.3 0.542 114.0 119.3 84.6 1.3 -12.4 6.2 30.3 69 69 A H E < - J 0 66B 68 -3,-1.8 -3,-2.6 2,-0.0 2,-0.3 -0.911 58.5-134.9-105.0 128.9 -11.3 8.9 27.8 70 70 A K E + J 0 65B 127 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.602 25.0 177.7 -82.0 137.0 -13.4 9.4 24.8 71 71 A A E - 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