==== 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 26-SEP-01 1K2C . 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) . 10018.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 132 66.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 7.0 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 . 22 11.1 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 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 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 A P 0 0 95 0, 0.0 198,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0-178.6 14.1 14.4 29.1 2 2 A Q E -A 198 0A 124 196,-0.2 2,-0.5 2,-0.0 196,-0.2 -0.991 360.0-158.6-128.5 118.8 17.7 14.6 28.0 3 3 A I E -A 197 0A 34 194,-3.4 194,-2.3 -2,-0.5 2,-0.2 -0.889 5.6-153.4-104.4 123.0 18.3 15.6 24.3 4 4 A T E -A 196 0A 63 -2,-0.5 3,-0.4 192,-0.2 192,-0.2 -0.573 15.4-130.3 -87.1 161.2 21.7 14.7 22.8 5 5 A L S S+ 0 0 3 190,-0.6 186,-0.2 -2,-0.2 185,-0.1 0.254 74.7 108.1-104.4 17.2 23.1 16.7 20.0 6 6 A W S S+ 0 0 201 185,-0.1 2,-0.3 2,-0.1 -1,-0.2 0.771 95.0 22.7 -60.8 -27.8 24.1 14.2 17.4 7 7 A K S S- 0 0 164 -3,-0.4 0, 0.0 180,-0.0 0, 0.0 -0.882 110.0 -71.9-133.5 166.3 21.1 15.5 15.4 8 8 A R - 0 0 133 -2,-0.3 2,-1.4 1,-0.1 119,-0.1 -0.356 52.3-116.7 -57.1 135.7 19.1 18.8 15.5 9 9 A P + 0 0 3 0, 0.0 15,-2.9 0, 0.0 2,-0.4 -0.663 47.0 173.8 -81.0 88.8 17.1 18.9 18.7 10 10 A L E +D 23 0B 85 -2,-1.4 2,-0.3 13,-0.2 13,-0.2 -0.852 5.0 176.5-100.2 131.3 13.5 19.0 17.2 11 11 A V E -D 22 0B 19 11,-2.5 11,-2.6 -2,-0.4 2,-0.4 -0.847 33.0-106.6-128.4 166.1 10.4 18.7 19.3 12 12 A T E -D 21 0B 74 -2,-0.3 55,-2.4 9,-0.2 2,-0.3 -0.776 37.9-176.5 -92.0 132.5 6.7 18.9 18.8 13 13 A I E -DE 20 66B 1 7,-2.9 7,-3.0 -2,-0.4 2,-0.5 -0.882 18.8-144.0-124.2 158.3 5.0 22.1 19.9 14 14 A K E +DE 19 65B 88 51,-1.4 51,-1.8 -2,-0.3 2,-0.4 -0.992 25.7 170.6-124.4 119.8 1.3 23.0 19.9 15 15 A I E > -DE 18 64B 0 3,-3.2 3,-2.5 -2,-0.5 49,-0.1 -0.999 65.7 -13.3-135.2 129.5 0.6 26.7 19.1 16 16 A G T 3 S- 0 0 60 47,-0.7 3,-0.1 -2,-0.4 -1,-0.1 0.793 129.1 -51.2 53.1 36.6 -2.8 28.2 18.4 17 17 A G T 3 S+ 0 0 71 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.393 117.6 109.5 84.7 -5.6 -4.4 24.8 18.0 18 18 A Q E < -D 15 0B 103 -3,-2.5 -3,-3.2 0, 0.0 2,-0.5 -0.905 61.4-140.1-110.1 135.0 -1.9 23.6 15.5 19 19 A L E +D 14 0B 119 -2,-0.4 -5,-0.2 -5,-0.3 2,-0.2 -0.809 35.0 160.4 -90.7 127.7 0.8 20.9 16.2 20 20 A K E -D 13 0B 52 -7,-3.0 -7,-2.9 -2,-0.5 2,-0.4 -0.781 38.6-111.0-136.3 178.7 4.2 21.7 14.7 21 21 A E E +D 12 0B 118 -9,-0.3 62,-0.4 -2,-0.2 2,-0.3 -0.971 35.8 179.3-116.9 132.4 7.9 20.8 15.0 22 22 A A E -D 11 0B 0 -11,-2.6 -11,-2.5 -2,-0.4 2,-0.5 -0.957 28.7-114.9-135.5 154.5 10.4 23.4 16.2 23 23 A L E -Df 10 84B 10 60,-2.9 62,-2.7 -2,-0.3 2,-0.7 -0.730 23.6-132.7 -89.4 125.1 14.2 23.6 16.9 24 24 A L E - f 0 85B 0 -15,-2.9 2,-0.5 -2,-0.5 62,-0.1 -0.717 33.3-175.4 -76.5 117.3 15.3 24.1 20.5 25 25 A D > - 0 0 3 60,-2.2 3,-1.7 -2,-0.7 62,-0.2 -0.858 25.7-175.9-127.3 101.9 17.9 26.9 20.1 26 26 A T T 3 S+ 0 0 1 -2,-0.5 -1,-0.1 1,-0.3 98,-0.1 0.599 88.0 60.6 -65.1 -15.8 19.9 28.1 23.1 27 27 A G T 3 S+ 0 0 2 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.257 87.7 88.2 -95.9 10.0 21.5 30.8 20.9 28 28 A A < - 0 0 0 -3,-1.7 59,-2.6 57,-0.2 60,-0.1 -0.919 53.8-168.7-109.6 132.1 18.1 32.4 20.1 29 29 A D S S+ 0 0 24 172,-2.8 59,-1.1 -2,-0.5 2,-0.2 0.813 76.0 40.7 -84.5 -32.6 16.8 35.1 22.4 30 30 A N S S- 0 0 33 171,-0.4 2,-0.5 57,-0.1 57,-0.1 -0.574 82.5-115.6-112.0 169.7 13.4 35.1 20.8 31 31 A T - 0 0 1 43,-0.2 45,-2.3 -2,-0.2 2,-0.5 -0.929 28.5-166.6-109.3 129.8 11.0 32.4 19.5 32 32 A V E -gH 76 84B 0 52,-1.8 52,-3.1 -2,-0.5 2,-0.3 -0.987 3.3-170.6-123.0 128.7 10.3 32.6 15.8 33 33 A I E -g 77 0B 0 43,-3.3 45,-2.2 -2,-0.5 47,-0.2 -0.902 29.4-100.0-121.3 145.4 7.4 30.7 14.2 34 34 A E E -g 78 0B 84 -2,-0.3 -1,-0.0 43,-0.2 49,-0.0 -0.220 62.9 -63.7 -62.9 151.4 6.6 30.1 10.5 35 35 A E S S+ 0 0 90 43,-0.7 2,-0.3 45,-0.2 -1,-0.2 -0.002 71.9 153.1 -38.3 119.8 4.0 32.2 8.8 36 36 A M - 0 0 19 -3,-0.2 2,-1.8 2,-0.1 -3,-0.1 -0.948 52.1-113.9-158.8 138.4 0.6 31.6 10.3 37 37 A S + 0 0 125 -2,-0.3 -2,-0.0 0, 0.0 0, 0.0 -0.519 44.0 179.2 -70.7 79.4 -2.7 33.5 10.7 38 38 A L - 0 0 19 -2,-1.8 2,-0.1 2,-0.0 -2,-0.1 -0.723 26.6-124.3 -86.3 132.6 -2.7 33.8 14.5 39 39 A P + 0 0 113 0, 0.0 2,-0.2 0, 0.0 -1,-0.0 -0.418 67.2 55.1 -72.3 155.3 -5.7 35.7 15.9 40 40 A G S S- 0 0 60 -2,-0.1 2,-0.1 2,-0.0 -2,-0.0 -0.513 89.0 -46.9 117.0 172.2 -4.9 38.7 18.1 41 41 A R - 0 0 242 -2,-0.2 19,-0.3 19,-0.1 2,-0.3 -0.462 53.4-177.5 -81.5 154.8 -3.1 41.9 18.1 42 42 A W - 0 0 125 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.990 20.2-138.5-152.5 156.5 0.5 42.2 16.9 43 43 A K E -I 58 0B 144 15,-2.0 15,-3.5 -2,-0.3 2,-0.1 -0.903 30.5-111.4-119.2 137.9 3.4 44.7 16.5 44 44 A P E +I 57 0B 99 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.474 47.8 167.9 -67.6 138.6 5.7 45.0 13.5 45 45 A K E -I 56 0B 79 11,-3.0 11,-3.4 -2,-0.1 2,-0.4 -0.975 29.8-142.0-150.6 162.5 9.3 43.9 14.3 46 46 A M E -I 55 0B 103 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.994 18.7-178.1-130.7 131.0 12.6 43.0 12.8 47 47 A I E -I 54 0B 7 7,-2.2 7,-2.5 -2,-0.4 2,-0.2 -0.987 6.1-161.1-128.3 150.4 15.0 40.4 14.0 48 48 A G E +I 53 0B 8 -2,-0.4 2,-0.2 5,-0.2 5,-0.2 -0.729 21.8 143.4-127.9 173.1 18.4 39.3 12.8 49 49 A G E > -I 52 0B 7 3,-1.8 3,-1.4 -2,-0.2 100,-0.1 -0.797 68.2 -6.4-170.6-148.6 20.9 36.5 12.9 50 50 A I T 3 S+ 0 0 14 -2,-0.2 101,-2.6 1,-0.2 102,-0.8 -0.392 132.8 15.7 -61.2 133.6 23.4 35.1 10.4 51 51 A G T 3 S- 0 0 36 100,-0.2 2,-0.3 128,-0.2 -1,-0.2 0.143 121.0 -73.9 92.2 -24.7 22.8 36.8 7.1 52 52 A G E < -I 49 0B 25 -3,-1.4 -3,-1.8 100,-0.2 2,-0.3 -0.958 65.0 -36.4 139.8-156.8 20.8 39.7 8.2 53 53 A F E -I 48 0B 144 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.794 36.5-163.2-113.8 150.6 17.3 40.7 9.4 54 54 A I E -I 47 0B 27 -7,-2.5 -7,-2.2 -2,-0.3 2,-0.4 -0.926 27.1-112.2-127.0 153.7 13.8 39.5 8.5 55 55 A K E +I 46 0B 159 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.763 41.8 172.1 -90.4 134.0 10.5 41.3 9.2 56 56 A V E -I 45 0B 7 -11,-3.4 -11,-3.0 -2,-0.4 2,-0.5 -0.848 32.9-123.0-135.8 167.7 8.2 39.7 11.7 57 57 A R E -IJ 44 77B 51 20,-2.0 20,-2.6 -2,-0.3 2,-0.6 -0.976 28.7-140.5-114.3 128.0 4.9 40.3 13.6 58 58 A Q E -IJ 43 76B 34 -15,-3.5 -15,-2.0 -2,-0.5 2,-0.4 -0.821 17.4-173.2 -97.8 123.9 5.2 40.1 17.3 59 59 A Y E - J 0 75B 7 16,-2.6 16,-2.2 -2,-0.6 3,-0.3 -0.939 10.4-155.9-114.4 131.9 2.4 38.5 19.3 60 60 A D E + 0 0 87 -2,-0.4 14,-0.2 -19,-0.3 -19,-0.1 -0.648 67.7 26.5-106.2 163.7 2.6 38.6 23.1 61 61 A Q E S+ 0 0 145 -2,-0.2 13,-0.2 1,-0.2 -1,-0.2 0.644 78.0 163.2 62.4 19.2 1.0 36.4 25.7 62 62 A I E - J 0 73B 28 11,-1.5 11,-2.3 -3,-0.3 2,-0.4 -0.372 31.7-140.0 -71.3 144.3 0.9 33.4 23.4 63 63 A I E + J 0 72B 121 9,-0.2 -47,-0.7 -2,-0.0 2,-0.3 -0.900 27.3 173.3-104.3 136.4 0.5 30.0 24.9 64 64 A I E -EJ 15 71B 3 7,-2.5 7,-2.0 -2,-0.4 2,-0.6 -0.967 28.1-137.5-143.8 150.1 2.5 27.2 23.5 65 65 A E E -EJ 14 70B 53 -51,-1.8 -51,-1.4 -2,-0.3 2,-0.7 -0.971 16.9-166.7-113.3 114.4 3.1 23.6 24.4 66 66 A I E > S-EJ 13 69B 0 3,-3.7 3,-1.3 -2,-0.6 -53,-0.2 -0.898 74.2 -34.2-103.3 105.4 6.8 22.5 24.2 67 67 A A T 3 S- 0 0 41 -55,-2.4 -1,-0.2 -2,-0.7 -54,-0.1 0.908 128.4 -40.4 50.4 47.0 7.1 18.7 24.3 68 68 A G T 3 S+ 0 0 46 -56,-0.2 2,-0.4 1,-0.2 -1,-0.3 0.566 118.4 114.1 81.2 4.4 4.2 18.4 26.8 69 69 A H E < - J 0 66B 65 -3,-1.3 -3,-3.7 2,-0.0 2,-0.3 -0.951 60.3-134.7-112.8 133.7 5.3 21.5 28.8 70 70 A K E + J 0 65B 154 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.622 29.6 164.6 -86.8 142.0 3.2 24.7 28.9 71 71 A A E - J 0 64B 4 -7,-2.0 -7,-2.5 -2,-0.3 2,-0.4 -0.964 20.1-153.2-150.5 154.2 4.8 28.2 28.5 72 72 A I E + J 0 63B 78 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.995 39.7 97.7-136.8 129.8 3.5 31.6 27.7 73 73 A G E - J 0 62B 11 -11,-2.3 -11,-1.5 -2,-0.4 2,-0.1 -0.981 66.8 -35.3 179.1-171.2 5.3 34.4 26.0 74 74 A T E - 0 0 43 -2,-0.3 2,-0.4 -13,-0.2 -43,-0.2 -0.433 45.4-173.3 -73.7 142.6 6.2 36.4 23.0 75 75 A V E - J 0 59B 0 -16,-2.2 -16,-2.6 -2,-0.1 2,-0.5 -0.984 13.9-145.5-136.5 138.3 6.3 34.6 19.6 76 76 A L E -gJ 32 58B 3 -45,-2.3 -43,-3.3 -2,-0.4 2,-0.5 -0.928 13.8-155.6-108.9 134.9 7.5 36.3 16.4 77 77 A V E +gJ 33 57B 0 -20,-2.6 -20,-2.0 -2,-0.5 -43,-0.2 -0.943 35.9 104.1-118.3 129.6 5.8 35.2 13.2 78 78 A G E S-g 34 0B 1 -45,-2.2 2,-2.4 -2,-0.5 -43,-0.7 -0.982 77.9 -50.3-177.4-175.5 7.4 35.4 9.8 79 79 A P + 0 0 89 0, 0.0 -45,-0.1 0, 0.0 -2,-0.0 -0.315 68.4 160.1 -75.9 59.3 9.1 33.8 6.9 80 80 A T - 0 0 7 -2,-2.4 -45,-0.2 -47,-0.2 3,-0.1 -0.531 47.7-131.5 -79.6 147.4 11.7 32.0 9.0 81 81 A P S S+ 0 0 101 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.667 91.3 17.2 -73.1 -12.5 13.5 29.0 7.5 82 82 A S S S- 0 0 44 68,-0.1 2,-0.3 -59,-0.0 -60,-0.1 -0.985 81.7-107.5-159.3 146.4 12.7 27.1 10.7 83 83 A N - 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