==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-MAY-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 28-JUL-00 1FGC . COMPND 2 MOLECULE: PROTEASE RETROPEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR B.MAHALINGAM,J.M.LOUIS,R.W.HARRISON,I.T.WEBER . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9527.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 140 70.4 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 . 32 16.1 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 0 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 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 C P 0 0 90 0, 0.0 198,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0-172.8 13.5 13.9 29.3 2 2 C Q E -A 198 0A 121 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.968 360.0-162.3-115.0 126.0 17.1 14.0 28.1 3 3 C I E -A 197 0A 29 194,-3.6 194,-3.0 -2,-0.5 2,-0.1 -0.940 5.9-153.5-111.7 118.6 17.8 14.9 24.5 4 4 C T E -A 196 0A 68 -2,-0.6 3,-0.2 192,-0.2 192,-0.1 -0.399 15.5-131.3 -79.8 168.6 21.2 14.0 23.1 5 5 C L S S+ 0 0 2 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.135 74.9 107.1-114.5 24.6 22.6 16.1 20.2 6 6 C W S S+ 0 0 183 185,-0.1 2,-0.3 2,-0.1 -1,-0.2 0.861 94.9 26.8 -65.1 -34.0 23.7 13.6 17.6 7 7 C K S S- 0 0 165 -3,-0.2 0, 0.0 1,-0.1 0, 0.0 -0.772 113.5 -72.4-121.7 164.4 20.7 14.7 15.7 8 8 C R - 0 0 125 -2,-0.3 2,-2.0 1,-0.1 119,-0.1 -0.370 52.5-114.9 -57.2 132.9 18.8 18.0 15.6 9 9 C P + 0 0 2 0, 0.0 15,-2.9 0, 0.0 2,-0.4 -0.518 51.4 169.7 -76.3 81.9 16.8 18.2 18.9 10 10 C L E +D 23 0B 83 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.797 6.9 174.3 -99.1 133.7 13.3 18.2 17.4 11 11 C V E -D 22 0B 16 11,-2.9 11,-3.7 -2,-0.4 2,-0.3 -0.920 35.5-101.1-134.8 159.8 10.2 17.8 19.5 12 12 C T E -D 21 0B 65 -2,-0.3 55,-2.6 9,-0.2 2,-0.3 -0.643 41.9-174.8 -81.5 133.9 6.4 17.8 19.0 13 13 C I E -DE 20 66B 2 7,-3.2 7,-2.3 -2,-0.3 2,-0.4 -0.873 18.9-142.6-126.2 161.4 4.8 21.1 19.9 14 14 C K E +DE 19 65B 78 51,-2.2 51,-2.4 -2,-0.3 2,-0.3 -0.995 31.8 153.1-126.2 121.4 1.2 22.2 20.1 15 15 C I E > +DE 18 64B 1 3,-2.5 3,-2.0 -2,-0.4 49,-0.1 -0.978 65.7 0.4-150.1 137.9 0.3 25.8 19.1 16 16 C G T 3 S- 0 0 48 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.781 130.3 -57.2 56.9 26.9 -2.8 27.4 17.7 17 17 C G T 3 S+ 0 0 70 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.581 115.7 112.0 80.8 12.4 -4.5 24.0 17.8 18 18 C Q E < -D 15 0B 99 -3,-2.0 -3,-2.5 2,-0.0 2,-0.4 -0.914 61.2-135.1-123.8 147.1 -1.9 22.4 15.6 19 19 C L E +D 14 0B 112 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.823 34.8 161.7 -97.1 134.5 0.8 19.8 16.2 20 20 C K E -D 13 0B 16 -7,-2.3 -7,-3.2 -2,-0.4 2,-0.5 -0.922 40.9-111.7-145.8 166.6 4.2 20.5 14.7 21 21 C E E -D 12 0B 109 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.907 40.2-172.2-101.8 129.7 7.9 19.4 15.1 22 22 C A E -D 11 0B 0 -11,-3.7 -11,-2.9 -2,-0.5 2,-0.6 -0.946 23.1-123.5-128.4 150.7 10.1 22.1 16.5 23 23 C L E -Df 10 84B 14 60,-3.8 62,-2.7 -2,-0.3 2,-0.9 -0.808 20.6-134.7 -93.0 119.8 13.8 22.6 17.1 24 24 C L E - f 0 85B 1 -15,-2.9 2,-0.7 -2,-0.6 62,-0.1 -0.659 30.8-171.5 -75.4 108.7 14.9 23.3 20.7 25 25 C D > - 0 0 4 60,-2.5 3,-1.6 -2,-0.9 62,-0.3 -0.860 24.8-179.4-113.5 100.6 17.3 26.1 20.0 26 26 C T T 3 S+ 0 0 0 -2,-0.7 -1,-0.1 1,-0.3 98,-0.1 0.700 87.0 61.2 -68.1 -16.5 19.5 27.3 23.0 27 27 C G T 3 S+ 0 0 1 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.289 87.9 87.1 -92.9 9.6 20.9 29.9 20.6 28 28 C A < - 0 0 0 -3,-1.6 59,-2.7 57,-0.2 60,-0.2 -0.937 58.4-161.3-113.2 129.3 17.6 31.6 19.9 29 29 C D S S+ 0 0 25 -2,-0.5 59,-1.3 57,-0.2 2,-0.2 0.902 78.4 29.2 -70.4 -42.7 16.4 34.4 22.1 30 30 C D S S- 0 0 40 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.614 84.9-103.7-115.0 174.8 12.8 34.0 20.9 31 31 C T E -g 75 0B 0 43,-0.5 45,-3.1 -2,-0.2 2,-0.5 -0.868 31.4-169.7-103.8 126.5 10.5 31.4 19.6 32 32 C V E -gH 76 84B 0 52,-1.8 52,-3.5 -2,-0.5 2,-0.3 -0.970 1.9-168.1-122.4 118.4 9.7 31.4 15.8 33 33 C I E -g 77 0B 0 43,-2.8 45,-1.8 -2,-0.5 47,-0.3 -0.820 32.5 -95.8-108.6 143.6 7.0 29.2 14.3 34 34 C E E -g 78 0B 89 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.138 64.7 -69.0 -51.4 147.6 6.4 28.5 10.6 35 35 C E S S+ 0 0 99 43,-0.7 2,-0.3 45,-0.2 -1,-0.2 -0.129 70.1 157.6 -45.2 124.0 3.8 30.8 8.9 36 36 C M - 0 0 15 -3,-0.2 2,-2.3 2,-0.1 -3,-0.1 -0.970 51.4-108.4-154.2 140.5 0.3 30.0 10.2 37 37 C S + 0 0 122 -2,-0.3 -2,-0.0 -21,-0.0 0, 0.0 -0.433 48.6 176.0 -72.1 74.1 -2.9 32.0 10.3 38 38 C L - 0 0 16 -2,-2.3 2,-0.1 1,-0.1 -2,-0.1 -0.630 23.7-132.1 -83.8 132.4 -3.0 32.6 14.1 39 39 C P + 0 0 108 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.436 58.3 63.1 -80.8 161.1 -5.8 34.8 15.4 40 40 C G S S- 0 0 56 -2,-0.1 2,-0.2 2,-0.0 -2,-0.0 -0.422 86.6 -47.9 116.4 168.1 -5.2 37.7 17.7 41 41 C R + 0 0 196 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.492 59.0 177.4 -76.0 142.7 -3.5 41.0 18.0 42 42 C W - 0 0 93 -2,-0.2 17,-0.2 17,-0.1 -2,-0.0 -0.967 23.6-139.2-145.4 165.6 0.2 41.2 16.9 43 43 C K E -I 58 0B 111 15,-1.8 15,-3.3 -2,-0.3 13,-0.1 -0.979 30.5-109.4-130.4 134.4 3.1 43.5 16.4 44 44 C P E +I 57 0B 78 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.343 42.7 175.4 -61.9 141.3 5.6 43.6 13.5 45 45 C K E -I 56 0B 72 11,-2.0 11,-3.0 2,-0.0 2,-0.5 -0.983 24.7-146.0-147.1 153.6 9.1 42.4 14.4 46 46 C M E -I 55 0B 101 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.995 21.3-178.2-123.8 124.1 12.3 41.7 12.6 47 47 C I E -I 54 0B 3 7,-2.3 7,-2.6 -2,-0.5 2,-0.3 -0.950 4.1-174.1-124.4 147.8 14.6 38.9 13.8 48 48 C G E +I 53 0B 1 -2,-0.4 2,-0.3 5,-0.3 5,-0.2 -0.811 21.4 138.7-137.0 176.7 17.9 37.8 12.5 49 49 C G E > +I 52 0B 4 3,-1.8 3,-1.7 152,-0.3 100,-0.1 -0.845 69.8 1.9-179.7-145.6 20.7 35.3 12.6 50 50 C I T 3 S+ 0 0 8 -2,-0.3 101,-1.7 1,-0.2 102,-1.1 -0.374 131.8 18.5 -64.4 130.4 22.8 33.7 9.9 51 51 C G T 3 S- 0 0 33 128,-0.3 2,-0.3 100,-0.3 102,-0.3 0.176 121.3 -85.0 96.3 -19.0 21.9 34.9 6.5 52 52 C G E < -I 49 0B 26 -3,-1.7 -3,-1.8 100,-0.2 99,-0.4 -0.903 64.7 -31.3 126.3-151.0 20.1 38.0 7.7 53 53 C F E -I 48 0B 134 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.3 -0.725 35.9-160.3-114.1 159.9 16.7 39.0 9.0 54 54 C I E -I 47 0B 21 -7,-2.6 -7,-2.3 -2,-0.3 2,-0.4 -0.980 25.7-117.7-136.7 144.8 13.1 37.9 8.4 55 55 C K E +I 46 0B 129 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.709 40.2 174.4 -83.0 134.0 9.9 39.8 9.2 56 56 C V E -I 45 0B 5 -11,-3.0 -11,-2.0 -2,-0.4 2,-0.5 -0.816 32.9-117.5-134.0 169.3 7.6 38.1 11.7 57 57 C R E -IJ 44 77B 44 20,-2.2 20,-2.4 -2,-0.3 2,-0.6 -0.976 27.6-140.8-112.3 120.4 4.4 38.8 13.6 58 58 C Q E -IJ 43 76B 33 -15,-3.3 -15,-1.8 -2,-0.5 2,-0.5 -0.746 18.7-173.3 -85.9 119.2 4.8 38.9 17.4 59 59 C Y E - J 0 75B 7 16,-2.6 16,-2.6 -2,-0.6 3,-0.4 -0.949 12.8-147.1-111.2 128.4 2.0 37.3 19.3 60 60 C D E + 0 0 77 -2,-0.5 14,-0.2 -19,-0.5 -19,-0.1 -0.649 69.5 12.4 -98.0 156.3 2.0 37.7 23.0 61 61 C Q E S+ 0 0 159 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.888 78.1 166.4 49.6 48.6 0.7 35.3 25.7 62 62 C I E - J 0 73B 30 11,-3.4 11,-2.5 -3,-0.4 2,-0.4 -0.821 33.8-131.3 -94.3 130.0 0.3 32.4 23.3 63 63 C I E + J 0 72B 112 -2,-0.5 -47,-0.6 9,-0.2 2,-0.4 -0.695 33.5 172.8 -81.7 130.8 -0.1 29.0 24.9 64 64 C I E -EJ 15 71B 0 7,-2.7 7,-2.3 -2,-0.4 2,-0.5 -0.995 25.5-143.9-140.6 142.1 2.2 26.4 23.5 65 65 C E E -EJ 14 70B 58 -51,-2.4 -51,-2.2 -2,-0.4 2,-0.6 -0.950 13.5-164.3-109.7 125.3 2.9 22.8 24.6 66 66 C I E > S-EJ 13 69B 0 3,-3.9 3,-2.5 -2,-0.5 -53,-0.2 -0.948 73.8 -30.6-113.9 109.7 6.5 21.7 24.2 67 67 C A T 3 S- 0 0 37 -55,-2.6 -1,-0.2 -2,-0.6 -54,-0.1 0.900 129.2 -43.7 48.7 47.0 6.9 17.9 24.3 68 68 C G T 3 S+ 0 0 55 -56,-0.3 2,-0.6 1,-0.2 -1,-0.3 0.394 117.6 119.5 82.4 -4.4 3.9 17.7 26.7 69 69 C H E < - J 0 66B 66 -3,-2.5 -3,-3.9 2,-0.0 -1,-0.2 -0.864 57.8-139.2 -99.8 119.3 5.2 20.7 28.7 70 70 C K E + J 0 65B 152 -2,-0.6 2,-0.3 -5,-0.3 -5,-0.2 -0.510 28.0 166.0 -78.5 141.6 2.9 23.7 28.8 71 71 C A E - J 0 64B 6 -7,-2.3 -7,-2.7 -2,-0.2 2,-0.4 -0.953 22.7-150.5-148.2 157.3 4.3 27.2 28.5 72 72 C I E + J 0 63B 88 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.965 44.0 96.1-137.8 117.0 2.7 30.7 27.8 73 73 C G E - J 0 62B 12 -11,-2.5 -11,-3.4 -2,-0.4 2,-0.3 -0.915 66.8 -31.9-168.7-161.8 4.7 33.4 26.1 74 74 C T E - 0 0 41 -2,-0.3 -43,-0.5 -13,-0.2 2,-0.4 -0.607 46.2-172.3 -81.5 131.6 5.6 35.4 23.0 75 75 C V E -gJ 31 59B 0 -16,-2.6 -16,-2.6 -2,-0.3 2,-0.5 -0.996 12.4-149.5-128.0 128.1 5.7 33.6 19.7 76 76 C L E -gJ 32 58B 1 -45,-3.1 -43,-2.8 -2,-0.4 2,-0.5 -0.871 13.3-160.5 -98.3 126.5 7.0 35.1 16.4 77 77 C V E +gJ 33 57B 1 -20,-2.4 -20,-2.2 -2,-0.5 -43,-0.2 -0.927 34.9 102.8-112.2 129.6 5.3 33.8 13.3 78 78 C G E S-g 34 0B 1 -45,-1.8 2,-2.5 -2,-0.5 -43,-0.7 -0.971 78.3 -42.1-177.3-173.0 6.9 34.2 9.9 79 79 C P + 0 0 87 0, 0.0 -45,-0.1 0, 0.0 -23,-0.1 -0.238 69.8 154.2 -69.7 50.5 8.8 32.5 7.0 80 80 C T - 0 0 11 -2,-2.5 -45,-0.2 -47,-0.3 70,-0.1 -0.629 45.1-141.0 -82.2 137.8 11.1 30.5 9.2 81 81 C P S S+ 0 0 101 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.755 88.0 26.7 -68.3 -23.2 12.5 27.3 7.5 82 82 C V S S- 0 0 55 -50,-0.0 2,-0.5 -59,-0.0 -60,-0.1 -0.985 88.2-108.0-140.4 146.2 12.2 25.5 10.9 83 83 C N - 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