==== 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 25-SEP-01 1K1U . COMPND 2 MOLECULE: PROTEASE RETROPEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR B.MAHALINGAM,P.BOROSS,Y.-F.WANG,J.M.LOUIS,C.FISCHER,J.TOZSER . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9872.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 129 64.8 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 . 73 36.7 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 . 22 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 6.0 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 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 94 0, 0.0 198,-2.0 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 163.4 11.9 15.2 29.7 2 2 A Q E -A 198 0A 124 196,-0.2 2,-0.5 197,-0.1 196,-0.2 -0.971 360.0-161.9-118.0 131.1 8.3 15.0 28.4 3 3 A I E -A 197 0A 34 194,-3.1 194,-2.8 -2,-0.4 2,-0.1 -0.950 6.4-151.7-119.4 120.8 7.6 14.1 24.8 4 4 A T - 0 0 66 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.319 16.3-129.7 -80.6 169.0 4.3 14.9 23.2 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.141 76.0 107.9-115.5 21.1 2.9 12.8 20.3 6 6 A W S S+ 0 0 174 185,-0.1 2,-0.3 2,-0.1 -1,-0.2 0.859 94.2 23.0 -58.4 -37.6 2.0 15.4 17.8 7 7 A K S S- 0 0 165 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.807 111.0 -71.8-123.1 161.5 5.0 14.2 15.9 8 8 A R - 0 0 95 -2,-0.3 2,-2.0 1,-0.1 119,-0.1 -0.369 52.5-117.4 -53.0 130.5 6.9 11.0 15.8 9 9 A P + 0 0 4 0, 0.0 15,-2.4 0, 0.0 2,-0.3 -0.554 48.2 172.9 -79.1 79.0 8.9 10.8 19.0 10 10 A L E +D 23 0B 91 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.674 4.4 174.8 -88.7 136.7 12.4 10.9 17.5 11 11 A V E -D 22 0B 13 11,-2.7 11,-2.8 -2,-0.3 2,-0.4 -0.944 34.2-101.0-137.4 161.2 15.5 11.1 19.7 12 12 A T E -D 21 0B 64 -2,-0.3 55,-2.8 9,-0.2 56,-0.3 -0.683 39.6-173.3 -84.4 136.2 19.2 11.0 19.2 13 13 A I E -DE 20 66B 4 7,-3.1 7,-2.5 -2,-0.4 2,-0.4 -0.858 17.5-145.2-122.0 160.3 21.0 7.7 20.1 14 14 A K E +DE 19 65B 88 51,-2.1 51,-2.6 -2,-0.3 2,-0.3 -0.994 32.5 149.7-126.8 122.4 24.6 6.7 20.2 15 15 A I E > +DE 18 64B 2 3,-2.4 3,-2.1 -2,-0.4 49,-0.1 -0.986 64.9 5.0-150.4 139.7 25.5 3.1 19.2 16 16 A G T 3 S- 0 0 51 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.764 130.0 -59.3 62.6 18.2 28.6 1.5 17.7 17 17 A G T 3 S+ 0 0 76 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.539 116.4 111.5 81.5 9.5 30.3 4.9 17.9 18 18 A Q E < -D 15 0B 92 -3,-2.1 -3,-2.4 2,-0.0 2,-0.4 -0.928 62.8-134.8-121.9 141.2 27.7 6.5 15.8 19 19 A L E +D 14 0B 124 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.790 35.1 164.6 -92.4 136.1 25.0 9.1 16.4 20 20 A K E -D 13 0B 38 -7,-2.5 -7,-3.1 -2,-0.4 2,-0.4 -0.942 37.8-114.6-144.2 164.3 21.6 8.3 14.9 21 21 A E E +D 12 0B 98 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.828 39.6 179.6 -98.5 139.7 17.9 9.3 15.1 22 22 A A E -D 11 0B 0 -11,-2.8 -11,-2.7 -2,-0.4 2,-0.5 -0.975 26.7-116.8-143.6 160.3 15.6 6.7 16.4 23 23 A L E -Df 10 84B 2 60,-3.1 62,-2.9 -2,-0.3 2,-0.7 -0.795 19.5-134.4-100.8 124.6 11.9 6.3 17.2 24 24 A L E - f 0 85B 2 -15,-2.4 2,-0.6 -2,-0.5 62,-0.2 -0.733 32.4-175.0 -80.4 115.3 10.7 5.6 20.8 25 25 A D > - 0 0 1 60,-2.8 3,-2.0 -2,-0.7 62,-0.3 -0.880 24.4-178.0-123.6 95.6 8.2 2.8 20.1 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.628 87.7 60.6 -68.3 -10.2 6.1 1.5 23.0 27 27 A G T 3 S+ 0 0 17 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.297 88.1 88.0 -99.0 12.8 4.6 -1.0 20.7 28 28 A A < - 0 0 16 -3,-2.0 59,-2.7 57,-0.2 60,-0.2 -0.935 56.7-166.6-106.0 125.1 7.9 -2.6 19.9 29 29 A D S S+ 0 0 47 -2,-0.5 59,-1.3 57,-0.2 2,-0.2 0.873 76.8 34.9 -70.7 -35.0 9.1 -5.4 22.3 30 30 A D S S- 0 0 77 57,-0.2 2,-0.5 56,-0.1 57,-0.1 -0.631 82.8-111.0-117.4 170.1 12.6 -5.1 20.9 31 31 A T - 0 0 2 43,-0.4 45,-2.8 -2,-0.2 2,-0.4 -0.907 31.3-175.2-104.5 126.0 15.0 -2.6 19.6 32 32 A V E -gH 76 84B 6 52,-1.9 52,-2.9 -2,-0.5 2,-0.3 -0.978 3.3-166.7-133.2 123.2 15.9 -2.7 15.8 33 33 A I E -g 77 0B 3 43,-2.9 45,-2.1 -2,-0.4 47,-0.2 -0.819 31.5 -97.9-109.1 140.9 18.5 -0.5 14.2 34 34 A E E -g 78 0B 79 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.209 66.4 -64.3 -54.6 148.4 19.0 0.1 10.5 35 35 A E S S+ 0 0 106 43,-0.7 2,-0.3 45,-0.2 -1,-0.2 0.015 72.6 154.4 -37.9 120.8 21.8 -2.0 8.8 36 36 A M - 0 0 15 -3,-0.2 2,-1.7 2,-0.0 -3,-0.1 -0.978 52.9-104.8-152.8 154.4 25.2 -1.1 10.3 37 37 A S + 0 0 123 -2,-0.3 -2,-0.1 -21,-0.1 40,-0.0 -0.498 46.5 176.3 -89.3 70.0 28.5 -3.0 10.7 38 38 A L - 0 0 16 -2,-1.7 2,-0.1 1,-0.1 -2,-0.0 -0.437 27.8-119.8 -67.7 136.8 28.3 -3.7 14.4 39 39 A P + 0 0 108 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.424 62.5 26.6 -81.3 159.8 31.3 -5.9 15.6 40 40 A G S S- 0 0 60 -2,-0.1 2,-0.1 19,-0.0 -2,-0.0 -0.250 91.4 -26.7 98.0-175.6 31.2 -9.3 17.2 41 41 A R + 0 0 224 -2,-0.1 19,-0.3 19,-0.0 2,-0.3 -0.371 55.4 171.0 -75.8 153.5 29.0 -12.4 17.3 42 42 A W - 0 0 113 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.910 26.7-122.4-150.2 176.6 25.3 -12.4 16.7 43 43 A K E -I 58 0B 128 15,-1.7 15,-3.5 -2,-0.3 2,-0.3 -0.993 26.8-118.4-131.4 133.8 22.4 -14.8 16.2 44 44 A P E +I 57 0B 100 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.549 45.7 158.2 -72.9 129.2 20.0 -14.9 13.2 45 45 A I E -I 56 0B 43 11,-2.6 11,-2.6 -2,-0.3 2,-0.4 -0.944 34.1-127.0-142.5 171.8 16.4 -14.2 14.1 46 46 A M E -I 55 0B 114 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.957 19.3-167.9-120.8 139.3 13.1 -13.1 12.5 47 47 A I E -I 54 0B 22 7,-2.5 7,-2.7 -2,-0.4 2,-0.3 -0.952 9.6-143.8-123.5 151.6 11.0 -10.3 13.8 48 48 A G E +I 53 0B 43 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.841 21.1 162.3-120.3 150.4 7.4 -9.4 12.8 49 49 A G E > -I 52 0B 18 3,-2.7 3,-1.3 -2,-0.3 102,-0.1 -0.627 59.9 -54.1-142.2-163.0 5.5 -6.2 12.3 50 50 A I T 3 S+ 0 0 13 1,-0.3 101,-0.2 -2,-0.2 103,-0.1 0.875 132.0 33.5 -56.5 -42.8 2.3 -5.0 10.6 51 51 A G T 3 S- 0 0 24 99,-1.8 2,-0.3 101,-0.4 -1,-0.3 0.241 122.6 -78.6-103.9 17.3 3.1 -6.4 7.1 52 52 A G E < -I 49 0B 26 -3,-1.3 -3,-2.7 98,-0.5 2,-0.3 -0.901 64.2 -36.3 130.6-154.5 5.1 -9.5 7.9 53 53 A F E -I 48 0B 137 -2,-0.3 2,-0.3 98,-0.2 -5,-0.2 -0.753 35.6-166.7-114.3 155.6 8.6 -10.6 9.0 54 54 A I E -I 47 0B 30 -7,-2.7 -7,-2.5 -2,-0.3 2,-0.4 -0.958 26.8-113.7-134.0 156.8 12.1 -9.5 8.3 55 55 A K E +I 46 0B 161 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.776 40.3 171.9 -89.3 134.3 15.5 -11.2 9.0 56 56 A V E -I 45 0B 7 -11,-2.6 -11,-2.6 -2,-0.4 2,-0.5 -0.910 33.9-116.4-138.7 160.9 17.8 -9.5 11.6 57 57 A R E -IJ 44 77B 49 20,-2.6 20,-2.1 -2,-0.3 2,-0.6 -0.903 28.8-141.5-100.1 125.9 21.0 -10.1 13.4 58 58 A Q E -IJ 43 76B 41 -15,-3.5 -15,-1.7 -2,-0.5 2,-0.5 -0.816 18.8-173.8 -95.9 120.2 20.6 -10.3 17.2 59 59 A Y E - J 0 75B 7 16,-2.7 16,-2.6 -2,-0.6 3,-0.4 -0.950 10.6-147.4-113.1 126.3 23.4 -8.8 19.3 60 60 A D E S+ 0 0 91 -2,-0.5 14,-0.2 -19,-0.3 13,-0.1 -0.544 70.3 12.5 -92.1 155.9 23.6 -9.1 23.0 61 61 A Q E S+ 0 0 132 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.879 77.7 170.3 55.6 46.3 24.9 -6.6 25.6 62 62 A I E - J 0 73B 27 11,-2.9 11,-2.4 -3,-0.4 2,-0.4 -0.805 31.6-129.3 -95.3 130.4 25.1 -3.7 23.2 63 63 A I E + J 0 72B 124 -2,-0.4 -47,-0.6 9,-0.2 2,-0.3 -0.643 36.0 168.1 -80.5 129.5 25.9 -0.3 24.7 64 64 A I E -EJ 15 71B 2 7,-2.4 7,-1.9 -2,-0.4 2,-0.5 -0.992 26.5-150.8-145.5 137.1 23.5 2.4 23.6 65 65 A E E -EJ 14 70B 57 -51,-2.6 -51,-2.1 -2,-0.3 2,-0.5 -0.919 13.7-165.0-107.8 133.6 22.7 5.9 24.8 66 66 A I E > S-EJ 13 69B 0 3,-3.0 3,-2.4 -2,-0.5 -53,-0.2 -0.975 71.7 -26.5-123.0 113.3 19.2 7.1 24.3 67 67 A A T 3 S- 0 0 36 -55,-2.8 -1,-0.1 -2,-0.5 -54,-0.1 0.855 129.4 -46.3 49.0 42.0 18.5 10.9 24.6 68 68 A G T 3 S+ 0 0 52 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.419 115.5 117.3 87.0 -0.2 21.5 11.2 26.9 69 69 A H E < - 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