==== 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/PEPTIDE 01-AUG-96 1YTH . COMPND 2 MOLECULE: HIV PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR R.B.ROSE,C.S.CRAIK,N.L.DOUGLAS,R.M.STROUD . 202 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8909.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 135 66.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 8.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 75 37.1 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 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 5.9 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 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 . 3 1 4 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 1 0 1 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 74 0, 0.0 198,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0-177.6 -2.2 7.5 34.2 2 2 A Q E -A 198 0A 132 196,-0.2 2,-0.4 197,-0.2 196,-0.2 -0.942 360.0-165.2-108.7 129.1 1.6 6.8 34.1 3 3 A I E -A 197 0A 34 194,-3.0 194,-2.8 -2,-0.5 2,-0.2 -0.960 6.5-149.1-124.1 127.7 2.4 3.5 32.4 4 4 A T E -A 196 0A 78 -2,-0.4 3,-0.4 192,-0.2 192,-0.1 -0.582 15.7-130.0 -92.9 162.6 5.9 1.9 32.7 5 5 A L S S+ 0 0 1 190,-0.5 186,-0.2 -2,-0.2 185,-0.1 0.102 77.0 104.7-110.4 25.0 7.3 -0.2 29.9 6 6 A W S S+ 0 0 171 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.794 92.2 31.3 -73.0 -29.4 8.4 -3.3 31.7 7 7 A K S S- 0 0 67 -3,-0.4 0, 0.0 1,-0.0 0, 0.0 -0.807 112.4 -81.3-118.2 165.0 5.3 -5.1 30.3 8 8 A R - 0 0 117 -2,-0.3 2,-2.2 1,-0.1 119,-0.1 -0.467 49.2-113.9 -60.1 135.9 3.7 -4.3 26.9 9 9 A P + 0 0 4 0, 0.0 15,-3.1 0, 0.0 2,-0.3 -0.423 51.1 169.6 -75.4 72.3 1.4 -1.3 27.4 10 10 A L E -D 23 0B 83 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.692 7.4-178.9 -89.2 140.8 -1.9 -3.1 26.8 11 11 A V E -D 22 0B 10 11,-2.9 11,-2.7 -2,-0.3 2,-0.5 -0.882 30.0-112.7-136.1 152.6 -5.1 -1.2 27.5 12 12 A T E -D 21 0B 57 -2,-0.3 55,-2.1 9,-0.2 2,-0.3 -0.835 36.7-174.5 -90.3 130.8 -8.8 -2.0 27.3 13 13 A I E -DE 20 66B 1 7,-2.9 7,-2.1 -2,-0.5 2,-0.4 -0.845 18.3-141.2-117.9 158.6 -10.6 0.0 24.7 14 14 A R E +DE 19 65B 133 51,-1.6 51,-2.1 -2,-0.3 2,-0.4 -0.995 30.1 162.4-123.4 124.0 -14.3 0.2 24.0 15 15 A I E > -DE 18 64B 2 3,-3.1 3,-2.3 -2,-0.4 49,-0.1 -0.978 66.6 -3.9-149.6 125.4 -15.2 0.4 20.3 16 16 A G T 3 S- 0 0 60 47,-0.5 3,-0.1 -2,-0.4 48,-0.1 0.779 129.6 -58.1 62.2 28.1 -18.6 -0.4 18.6 17 17 A G T 3 S+ 0 0 67 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.291 117.6 114.6 85.1 -9.2 -19.9 -1.4 22.0 18 18 A Q E < -D 15 0B 102 -3,-2.3 -3,-3.1 0, 0.0 -1,-0.3 -0.721 60.3-140.1 -95.7 144.2 -17.1 -4.1 22.2 19 19 A L E +D 14 0B 115 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.733 31.7 164.9 -91.9 148.9 -14.3 -4.1 24.8 20 20 A K E -D 13 0B 27 -7,-2.1 -7,-2.9 -2,-0.3 2,-0.4 -0.942 35.9-115.3-154.3 166.9 -10.9 -5.2 23.4 21 21 A E E +D 12 0B 112 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.908 37.1 176.9-109.4 138.4 -7.3 -5.0 24.5 22 22 A A E -D 11 0B 0 -11,-2.7 -11,-2.9 -2,-0.4 2,-0.5 -0.974 29.9-111.4-145.8 154.3 -4.9 -2.9 22.4 23 23 A L E -Df 10 84B 2 60,-2.8 62,-2.9 -2,-0.3 2,-0.8 -0.773 22.3-132.1 -89.8 124.4 -1.3 -1.8 22.6 24 24 A L E - f 0 85B 0 -15,-3.1 2,-0.5 -2,-0.5 62,-0.1 -0.674 38.6-177.6 -73.0 113.2 -0.4 1.9 23.3 25 25 A D > - 0 0 2 60,-2.3 3,-1.4 -2,-0.8 62,-0.3 -0.865 30.7-178.6-129.8 103.8 2.1 2.3 20.5 26 26 A T T 3 S+ 0 0 1 -2,-0.5 -1,-0.1 1,-0.3 98,-0.1 0.689 84.6 67.2 -74.0 -11.8 4.0 5.5 20.0 27 27 A G T 3 S+ 0 0 3 177,-0.1 177,-2.4 81,-0.1 2,-0.4 0.430 86.9 82.4 -87.4 7.4 5.7 3.9 16.9 28 28 A A B < -G 203 0B 0 -3,-1.4 59,-2.9 175,-0.3 175,-0.3 -0.920 59.3-160.0-116.4 133.8 2.5 3.7 14.9 29 29 A D S S+ 0 0 26 173,-2.2 59,-1.7 -2,-0.4 2,-0.2 0.890 79.6 34.3 -72.2 -37.3 1.0 6.5 13.0 30 30 A D S S- 0 0 27 172,-0.2 2,-0.6 57,-0.2 57,-0.2 -0.568 80.9-111.3-118.8 170.7 -2.4 5.0 12.9 31 31 A T - 0 0 1 43,-0.3 45,-2.6 54,-0.2 2,-0.5 -0.929 37.9-175.5-103.7 121.4 -4.7 2.9 15.1 32 32 A V E -hI 76 84B 0 52,-1.3 52,-3.0 -2,-0.6 2,-0.3 -0.989 1.8-171.2-136.2 121.7 -5.1 -0.6 13.5 33 33 A L E -h 77 0B 0 43,-2.8 45,-2.6 -2,-0.5 47,-0.2 -0.815 30.8 -94.4-107.3 149.0 -7.4 -3.2 14.8 34 34 A E - 0 0 78 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.232 67.6 -67.5 -55.8 158.8 -8.0 -6.8 14.0 35 35 A E S S+ 0 0 104 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.286 75.0 149.6 -61.5 122.6 -10.7 -7.6 11.6 36 36 A M - 0 0 17 -3,-0.2 2,-0.5 2,-0.0 -3,-0.1 -0.949 51.4-103.4-144.6 160.4 -14.0 -6.7 13.2 37 37 A N + 0 0 150 -2,-0.3 -2,-0.0 -21,-0.0 0, 0.0 -0.782 44.6 176.7 -87.4 125.0 -17.3 -5.5 11.7 38 38 A L - 0 0 15 -2,-0.5 2,-0.2 2,-0.1 4,-0.0 -0.968 31.0-108.2-125.4 152.4 -17.7 -1.8 12.3 39 39 A P S S+ 0 0 95 0, 0.0 2,-0.2 0, 0.0 -23,-0.0 -0.450 72.9 57.9 -70.6 147.3 -20.5 0.4 11.2 40 40 A G S S- 0 0 60 -2,-0.2 2,-0.4 19,-0.1 -2,-0.1 -0.554 89.7 -69.1 123.8 164.4 -19.9 3.0 8.5 41 41 A K - 0 0 98 -2,-0.2 19,-0.5 19,-0.1 2,-0.3 -0.770 54.4-161.7 -82.7 138.1 -18.8 3.2 5.0 42 42 A W - 0 0 106 -2,-0.4 17,-0.2 17,-0.1 -2,-0.1 -0.939 9.5-146.8-122.5 157.0 -15.0 2.3 4.9 43 43 A K E -J 58 0B 50 15,-1.8 15,-3.4 -2,-0.3 2,-0.2 -0.828 28.1-110.6-111.0 147.4 -12.5 3.0 2.1 44 44 A P E +J 57 0B 106 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.626 42.3 176.3 -69.8 146.5 -9.5 0.6 1.4 45 45 A K E -J 56 0B 71 11,-2.2 11,-2.9 -2,-0.2 2,-0.4 -0.955 23.8-134.3-143.5 156.9 -6.2 2.0 2.4 46 46 A M E +J 55 0B 111 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.981 25.5 178.4-116.7 135.6 -2.7 0.5 2.4 47 47 A I E -J 54 0B 0 7,-2.3 7,-2.5 -2,-0.4 2,-0.3 -0.911 17.2-134.6-131.1 158.1 -0.3 0.8 5.4 48 48 A G E +Jk 53 202B 0 153,-2.4 155,-2.5 -2,-0.3 5,-0.3 -0.834 22.3 168.1-113.5 155.2 3.2 -0.4 6.2 49 49 A G E > -Jk 52 203B 8 3,-2.6 3,-1.1 -2,-0.3 155,-0.2 -0.716 59.3 -64.8-139.8-163.9 4.7 -2.0 9.2 50 50 A I T 3 S+ 0 0 22 153,-0.5 101,-0.2 1,-0.3 3,-0.1 0.855 132.5 43.6 -61.1 -36.0 8.0 -3.8 10.0 51 51 A G T 3 S- 0 0 23 99,-2.6 2,-0.3 101,-0.3 -1,-0.3 0.466 122.1 -85.3 -91.7 -4.6 7.2 -6.7 7.6 52 52 A G E < -J 49 0B 26 -3,-1.1 -3,-2.6 98,-0.6 2,-0.3 -0.936 63.7 -33.7 135.3-160.0 5.8 -4.7 4.6 53 53 A F E -J 48 0B 134 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.3 -0.756 46.5-177.0-108.7 143.6 2.5 -3.2 3.4 54 54 A I E -J 47 0B 23 -7,-2.5 -7,-2.3 -2,-0.3 2,-0.4 -0.893 27.3-115.7-132.1 159.2 -1.0 -4.6 4.0 55 55 A K E +J 46 0B 64 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.828 37.1 178.6 -98.4 138.9 -4.4 -3.4 2.9 56 56 A V E -J 45 0B 6 -11,-2.9 -11,-2.2 -2,-0.4 2,-0.5 -0.865 32.5-111.9-131.3 169.3 -6.9 -2.3 5.5 57 57 A R E -JL 44 77B 92 20,-2.6 20,-2.4 -2,-0.3 2,-0.6 -0.913 32.4-145.4-103.5 131.3 -10.4 -0.9 5.7 58 58 A Q E -JL 43 76B 46 -15,-3.4 -15,-1.8 -2,-0.5 2,-0.4 -0.912 15.2-172.9-104.6 123.0 -10.4 2.7 6.9 59 59 A Y E - L 0 75B 7 16,-3.1 16,-2.6 -2,-0.6 3,-0.4 -0.953 14.1-149.9-108.5 126.5 -13.3 3.8 9.1 60 60 A D E + 0 0 92 -19,-0.5 14,-0.2 -2,-0.4 13,-0.1 -0.618 66.2 12.7 -96.5 158.9 -13.5 7.6 9.9 61 61 A Q E S+ 0 0 135 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.813 78.5 163.3 50.0 44.4 -14.8 9.4 12.8 62 62 A I E - L 0 73B 16 11,-2.7 11,-2.5 -3,-0.4 2,-0.4 -0.702 36.7-128.4 -90.8 138.5 -15.2 6.3 15.0 63 63 A P E + L 0 72B 84 0, 0.0 -47,-0.5 0, 0.0 2,-0.4 -0.770 31.2 177.3 -84.3 131.1 -15.5 6.9 18.8 64 64 A V E -EL 15 71B 5 7,-2.4 7,-1.9 -2,-0.4 2,-0.6 -0.997 20.1-150.2-136.0 136.8 -13.1 4.8 20.9 65 65 A E E -EL 14 70B 71 -51,-2.1 -51,-1.6 -2,-0.4 2,-0.6 -0.952 13.7-169.9-112.2 117.7 -12.8 5.0 24.6 66 66 A I E > S-EL 13 69B 0 3,-2.9 3,-2.4 -2,-0.6 -53,-0.2 -0.946 74.8 -26.7-114.2 111.0 -9.2 4.2 25.8 67 67 A C T 3 S- 0 0 60 -55,-2.1 -1,-0.2 -2,-0.6 -54,-0.1 0.864 126.7 -50.8 52.4 36.4 -8.9 3.7 29.5 68 68 A G T 3 S+ 0 0 55 1,-0.3 2,-0.5 -56,-0.2 -1,-0.3 0.492 114.2 117.8 82.3 0.2 -11.9 5.9 30.0 69 69 A H E < - L 0 66B 67 -3,-2.4 -3,-2.9 2,-0.0 2,-0.3 -0.873 61.8-131.6-103.2 135.7 -10.6 8.8 27.8 70 70 A K E + L 0 65B 80 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.617 28.6 173.3 -91.2 141.4 -12.7 9.5 24.7 71 71 A A E - L 0 64B 2 -7,-1.9 -7,-2.4 -2,-0.3 2,-0.4 -0.956 15.8-161.8-136.4 151.2 -11.2 9.8 21.3 72 72 A I E + L 0 63B 88 -2,-0.3 2,-0.3 -9,-0.2 -11,-0.1 -0.904 43.0 108.2-135.1 114.0 -13.0 10.1 17.9 73 73 A G E - L 0 62B 6 -11,-2.5 -11,-2.7 -2,-0.4 2,-0.2 -0.883 66.7 -45.0-166.6-172.4 -10.9 9.4 14.9 74 74 A T E - 0 0 36 -2,-0.3 2,-0.4 -13,-0.2 -43,-0.3 -0.542 44.1-168.4 -76.0 140.1 -9.9 7.1 12.1 75 75 A V E - L 0 59B 0 -16,-2.6 -16,-3.1 -2,-0.2 2,-0.4 -0.989 7.8-152.9-129.6 132.9 -9.6 3.4 12.8 76 76 A L E -hL 32 58B 1 -45,-2.6 -43,-2.8 -2,-0.4 2,-0.5 -0.889 9.4-161.0-108.3 138.1 -8.0 1.0 10.3 77 77 A V E +hL 33 57B 1 -20,-2.4 -20,-2.6 -2,-0.4 -43,-0.2 -0.988 36.2 99.9-123.9 126.9 -9.1 -2.6 10.4 78 78 A G S S- 0 0 3 -45,-2.6 2,-2.1 -2,-0.5 -43,-0.2 -0.972 77.3 -36.1-179.5-168.2 -7.1 -5.4 8.9 79 79 A P + 0 0 93 0, 0.0 72,-0.4 0, 0.0 -45,-0.1 -0.321 68.1 148.2 -81.1 65.5 -4.7 -8.2 9.5 80 80 A T - 0 0 10 -2,-2.1 -45,-0.1 -47,-0.2 -2,-0.1 -0.730 51.8-132.2 -90.5 143.2 -2.5 -6.8 12.2 81 81 A P S S+ 0 0 85 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.673 92.2 16.7 -68.4 -18.5 -1.0 -9.4 14.8 82 82 A V S S- 0 0 49 -50,-0.1 2,-0.3 -59,-0.0 -50,-0.1 -0.991 86.7-103.8-154.1 148.5 -2.2 -7.1 17.6 83 83 A N - 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