==== 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 1K2B . 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) . 9514.0 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 . 14 7.0 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 . 28 14.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 5.5 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 3 1 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 85 0, 0.0 198,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 178.0 13.6 13.8 29.2 2 2 A Q E -A 198 0A 123 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.939 360.0-163.1-110.1 135.4 17.2 13.9 28.1 3 3 A I E -A 197 0A 33 194,-3.4 194,-3.0 -2,-0.5 2,-0.1 -0.983 6.7-150.6-123.4 121.1 17.9 14.8 24.5 4 4 A T E -A 196 0A 66 -2,-0.5 3,-0.3 192,-0.2 192,-0.2 -0.435 16.7-129.3 -81.3 165.2 21.3 14.0 23.0 5 5 A L S S+ 0 0 2 190,-0.6 186,-0.2 1,-0.2 185,-0.1 0.157 78.0 105.7-108.1 24.3 22.6 16.2 20.2 6 6 A W S S+ 0 0 179 185,-0.1 2,-0.2 184,-0.1 -1,-0.2 0.901 93.4 26.8 -64.2 -40.1 23.6 13.6 17.7 7 7 A K S S- 0 0 164 -3,-0.3 0, 0.0 1,-0.1 0, 0.0 -0.736 111.9 -74.2-116.0 165.9 20.5 14.6 15.8 8 8 A R - 0 0 137 -2,-0.2 2,-2.1 1,-0.1 119,-0.1 -0.397 51.9-117.0 -58.4 131.9 18.6 17.9 15.6 9 9 A P + 0 0 2 0, 0.0 15,-2.8 0, 0.0 2,-0.3 -0.494 49.4 171.6 -77.1 78.6 16.6 18.1 18.9 10 10 A L E +D 23 0B 86 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.711 6.3 176.7 -90.5 134.7 13.2 18.1 17.4 11 11 A V E -D 22 0B 15 11,-3.1 11,-2.9 -2,-0.3 2,-0.4 -0.869 33.6-105.2-131.8 163.3 10.1 17.8 19.6 12 12 A T E -D 21 0B 62 -2,-0.3 55,-2.7 9,-0.2 56,-0.3 -0.795 40.5-176.6 -91.6 135.6 6.4 17.9 18.9 13 13 A I E -DE 20 66B 2 7,-2.7 7,-2.1 -2,-0.4 2,-0.5 -0.876 19.2-143.2-126.0 161.6 4.6 21.1 19.9 14 14 A K E +DE 19 65B 94 51,-2.1 51,-2.2 -2,-0.3 2,-0.3 -0.992 29.2 158.7-129.4 122.5 1.0 22.2 19.9 15 15 A I E > -DE 18 64B 1 3,-2.6 3,-2.2 -2,-0.5 49,-0.1 -0.994 65.8 -1.8-145.1 137.0 0.2 25.8 19.0 16 16 A G T 3 S- 0 0 51 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.798 129.8 -56.3 54.6 31.3 -3.0 27.4 17.8 17 17 A G T 3 S+ 0 0 76 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.573 116.3 110.8 78.8 10.4 -4.7 24.0 17.8 18 18 A Q E < -D 15 0B 93 -3,-2.2 -3,-2.6 2,-0.0 2,-0.4 -0.927 61.2-136.9-121.9 146.6 -2.0 22.5 15.5 19 19 A L E +D 14 0B 123 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.834 34.4 161.7 -98.6 134.0 0.7 19.9 16.0 20 20 A K E -D 13 0B 20 -7,-2.1 -7,-2.7 -2,-0.4 2,-0.4 -0.918 40.5-109.9-144.5 166.7 4.1 20.7 14.5 21 21 A E E -D 12 0B 100 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.877 39.6-175.1-101.5 133.6 7.7 19.6 14.9 22 22 A A E -Df 11 83B 0 -11,-2.9 -11,-3.1 -2,-0.4 2,-0.5 -0.971 23.4-123.9-132.5 152.2 9.9 22.2 16.4 23 23 A L E -Df 10 84B 10 60,-3.5 62,-3.0 -2,-0.3 2,-0.9 -0.790 20.9-131.1 -96.5 124.8 13.7 22.5 17.1 24 24 A L E - f 0 85B 0 -15,-2.8 2,-0.7 -2,-0.5 62,-0.2 -0.694 33.3-171.9 -76.4 111.5 14.8 23.2 20.7 25 25 A D > - 0 0 2 60,-3.0 3,-1.7 -2,-0.9 62,-0.3 -0.842 25.7-179.9-117.3 100.9 17.2 26.1 20.1 26 26 A T T 3 S+ 0 0 0 -2,-0.7 -1,-0.1 1,-0.3 98,-0.1 0.642 87.6 60.4 -69.0 -15.6 19.4 27.3 22.9 27 27 A G T 3 S+ 0 0 1 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.276 88.8 87.8 -92.2 7.1 20.9 29.9 20.5 28 28 A A < - 0 0 0 -3,-1.7 59,-2.9 57,-0.2 60,-0.2 -0.941 55.9-168.4-109.5 123.1 17.4 31.4 19.9 29 29 A D S S+ 0 0 23 172,-3.2 59,-1.2 -2,-0.5 2,-0.2 0.848 78.0 35.8 -73.9 -34.9 16.3 34.2 22.2 30 30 A D S S- 0 0 33 171,-0.4 2,-0.5 57,-0.2 57,-0.2 -0.633 84.1-111.9-116.0 171.5 12.8 34.0 20.8 31 31 A T - 0 0 0 43,-0.5 45,-2.7 -2,-0.2 2,-0.5 -0.900 30.2-171.6-106.7 126.4 10.4 31.4 19.5 32 32 A V E -gH 76 84B 0 52,-1.8 52,-3.0 -2,-0.5 2,-0.4 -0.975 1.4-167.0-126.7 123.8 9.6 31.5 15.8 33 33 A I E -g 77 0B 0 43,-3.1 45,-1.8 -2,-0.5 3,-0.2 -0.859 32.0 -96.7-112.3 140.5 7.0 29.3 14.2 34 34 A E E -g 78 0B 84 -2,-0.4 -1,-0.1 43,-0.2 49,-0.0 -0.087 65.7 -67.4 -48.2 149.5 6.4 28.7 10.5 35 35 A E S S+ 0 0 96 43,-0.6 2,-0.3 45,-0.2 -1,-0.2 -0.139 71.5 156.0 -45.9 124.3 3.8 30.9 8.8 36 36 A M - 0 0 14 -3,-0.2 2,-2.2 2,-0.1 -3,-0.1 -0.967 51.9-107.2-154.7 144.6 0.3 30.0 10.2 37 37 A S + 0 0 120 -2,-0.3 -2,-0.1 -21,-0.0 40,-0.0 -0.425 47.5 174.7 -77.5 71.7 -3.0 31.9 10.5 38 38 A L - 0 0 15 -2,-2.2 2,-0.1 1,-0.1 -2,-0.1 -0.572 25.1-129.8 -79.9 133.0 -2.9 32.6 14.2 39 39 A P + 0 0 106 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.413 63.3 57.9 -79.8 166.8 -5.8 34.8 15.4 40 40 A G S S- 0 0 58 -2,-0.1 2,-0.2 2,-0.0 -2,-0.0 -0.395 88.1 -60.4 104.8 169.6 -5.3 37.8 17.6 41 41 A R + 0 0 207 -2,-0.1 19,-0.4 19,-0.1 2,-0.3 -0.551 51.1 171.7 -92.3 168.8 -3.3 41.0 17.2 42 42 A W - 0 0 80 -2,-0.2 17,-0.2 17,-0.1 -2,-0.0 -0.923 25.2-123.8-154.4 176.2 0.3 41.3 16.8 43 43 A K E -I 58 0B 111 15,-1.4 15,-3.0 -2,-0.3 2,-0.0 -0.976 33.9-103.3-135.7 143.5 3.1 43.7 16.0 44 44 A P E +I 57 0B 89 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.358 43.4 173.3 -64.2 143.5 5.7 43.5 13.3 45 45 A K E -I 56 0B 49 11,-2.1 11,-2.7 -2,-0.0 2,-0.4 -0.965 24.3-141.7-148.8 154.5 9.2 42.5 14.3 46 46 A M E -I 55 0B 109 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.991 19.4-174.7-123.5 128.0 12.4 41.7 12.5 47 47 A I E -I 54 0B 0 7,-2.2 7,-2.4 -2,-0.4 2,-0.3 -0.980 5.6-162.5-122.6 142.3 14.6 39.0 13.9 48 48 A G E +I 53 0B 3 -2,-0.4 2,-0.3 5,-0.3 5,-0.2 -0.783 21.9 141.4-123.8 169.8 18.0 38.0 12.6 49 49 A G E > -I 52 0B 8 3,-2.1 3,-1.8 -2,-0.3 100,-0.1 -0.820 66.4 -8.5-171.5-154.0 20.5 35.2 12.7 50 50 A I T 3 S+ 0 0 5 -2,-0.3 101,-1.8 1,-0.2 102,-0.9 -0.394 131.7 17.6 -59.5 131.4 22.8 33.6 10.2 51 51 A G T 3 S- 0 0 30 128,-0.3 2,-0.3 100,-0.3 -1,-0.2 0.249 121.9 -72.2 93.1 -13.6 22.1 35.1 6.8 52 52 A G E < -I 49 0B 27 -3,-1.8 -3,-2.1 100,-0.2 99,-0.4 -0.932 67.8 -43.0 130.8-152.3 20.2 38.2 7.7 53 53 A F E -I 48 0B 120 -2,-0.3 2,-0.3 98,-0.3 -5,-0.3 -0.810 33.5-156.7-123.7 158.0 16.7 39.0 9.0 54 54 A I E -I 47 0B 22 -7,-2.4 -7,-2.2 -2,-0.3 2,-0.4 -0.968 24.4-119.7-131.7 145.7 13.2 37.9 8.4 55 55 A K E +I 46 0B 108 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.742 39.7 173.7 -84.3 134.3 10.0 39.9 9.1 56 56 A V E -I 45 0B 1 -11,-2.7 -11,-2.1 -2,-0.4 2,-0.5 -0.867 33.4-115.3-136.2 167.2 7.7 38.1 11.6 57 57 A R E -IJ 44 77B 36 20,-2.8 20,-2.4 -2,-0.3 2,-0.6 -0.932 29.5-139.5-107.0 126.9 4.4 38.9 13.4 58 58 A Q E -IJ 43 76B 30 -15,-3.0 -15,-1.4 -2,-0.5 2,-0.4 -0.818 19.1-174.2 -94.8 119.8 4.8 39.0 17.2 59 59 A Y E - J 0 75B 8 16,-3.0 16,-2.7 -2,-0.6 3,-0.4 -0.911 11.7-148.9-110.5 131.3 2.0 37.4 19.2 60 60 A D E S+ 0 0 83 -2,-0.4 14,-0.2 -19,-0.4 -19,-0.1 -0.671 71.4 14.4-101.2 154.9 2.0 37.7 23.0 61 61 A Q E S+ 0 0 129 -2,-0.2 2,-0.3 1,-0.2 -1,-0.2 0.811 78.7 164.4 56.6 34.9 0.7 35.3 25.6 62 62 A I E - J 0 73B 28 11,-3.2 11,-2.8 -3,-0.4 2,-0.4 -0.678 33.4-133.2 -84.7 135.2 0.4 32.4 23.1 63 63 A I E + J 0 72B 98 -2,-0.3 -47,-0.6 9,-0.2 2,-0.4 -0.762 29.6 174.5 -89.9 132.2 0.1 29.0 24.7 64 64 A I E -EJ 15 71B 0 7,-2.4 7,-1.9 -2,-0.4 2,-0.6 -0.994 24.9-144.9-137.1 142.1 2.3 26.3 23.4 65 65 A E E -EJ 14 70B 53 -51,-2.2 -51,-2.1 -2,-0.4 2,-0.6 -0.964 17.6-163.7-108.3 123.9 2.7 22.8 24.6 66 66 A I E > S-EJ 13 69B 0 3,-3.7 3,-2.1 -2,-0.6 -53,-0.2 -0.953 71.9 -28.6-113.3 110.1 6.3 21.6 24.1 67 67 A A T 3 S- 0 0 37 -55,-2.7 -1,-0.2 -2,-0.6 -54,-0.1 0.905 129.6 -45.6 50.4 45.0 6.9 17.9 24.3 68 68 A G T 3 S+ 0 0 57 -56,-0.3 2,-0.6 1,-0.2 -1,-0.3 0.445 116.6 119.0 80.7 -0.6 3.9 17.7 26.6 69 69 A H E < - J 0 66B 66 -3,-2.1 -3,-3.7 2,-0.0 -1,-0.2 -0.885 59.9-133.9-103.6 124.7 5.0 20.7 28.7 70 70 A K E + J 0 65B 150 -2,-0.6 2,-0.3 -5,-0.3 -5,-0.2 -0.487 31.6 164.8 -76.2 144.3 2.7 23.7 28.8 71 71 A A E - 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