==== 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-NOV-03 1RL8 . COMPND 2 MOLECULE: PROTEASE RETROPEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR P.REZACOVA,J.BRYNDA,J.SEDLACEK,J.KONVALINKA,M.FABRY,M.HOREJS . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9680.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 135 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 7.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 74 37.4 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 . 24 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 8 4.0 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 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 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 88 0, 0.0 198,-2.4 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 179.7 -26.9 29.6 25.0 2 2 A Q E -A 198 0A 128 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.938 360.0-162.5-109.9 132.2 -24.5 30.1 27.9 3 3 A I E -A 197 0A 35 194,-3.8 194,-3.6 -2,-0.5 2,-0.1 -0.952 0.8-160.1-122.6 112.4 -23.2 27.0 29.5 4 4 A T E -A 196 0A 70 -2,-0.5 3,-0.3 192,-0.3 192,-0.2 -0.429 20.5-124.9 -79.9 163.8 -21.6 27.2 32.9 5 5 A L S S+ 0 0 1 190,-0.8 186,-0.2 1,-0.2 185,-0.1 0.102 73.6 107.9-106.5 25.5 -19.3 24.3 34.1 6 6 A W S S+ 0 0 171 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.774 91.7 37.2 -69.9 -19.0 -20.4 22.8 37.4 7 7 A Q S S- 0 0 150 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.841 111.7 -78.0-124.9 159.2 -21.6 19.8 35.5 8 8 A R - 0 0 136 -2,-0.3 2,-2.3 1,-0.1 119,-0.1 -0.397 48.2-118.8 -57.1 132.1 -20.0 18.1 32.4 9 9 A P + 0 0 5 0, 0.0 15,-2.5 0, 0.0 2,-0.4 -0.401 50.1 168.1 -77.7 66.9 -20.9 20.2 29.3 10 10 A L E +D 23 0B 86 -2,-2.3 2,-0.3 13,-0.2 13,-0.2 -0.667 7.1 176.7 -83.8 133.8 -22.8 17.5 27.6 11 11 A V E -D 22 0B 6 11,-2.7 11,-2.3 -2,-0.4 2,-0.4 -0.843 32.2-105.3-132.4 166.6 -24.9 18.5 24.6 12 12 A T E -D 21 0B 79 -2,-0.3 55,-3.1 9,-0.2 2,-0.3 -0.807 36.8-176.7 -95.5 132.6 -27.0 16.7 22.0 13 13 A I E -DE 20 66B 1 7,-3.0 7,-2.6 -2,-0.4 2,-0.5 -0.946 16.3-152.5-126.7 150.3 -25.6 16.2 18.6 14 14 A K E +DE 19 65B 103 51,-1.8 51,-2.2 -2,-0.3 2,-0.3 -0.988 28.9 155.6-120.6 129.0 -27.2 14.7 15.5 15 15 A I E > +DE 18 64B 3 3,-2.6 3,-2.5 -2,-0.5 49,-0.1 -0.974 63.6 8.4-155.1 140.6 -24.7 13.2 13.0 16 16 A G T 3 S- 0 0 42 47,-0.5 3,-0.1 -2,-0.3 21,-0.1 0.813 129.9 -63.4 57.8 27.0 -25.1 10.5 10.4 17 17 A G T 3 S+ 0 0 61 1,-0.3 -1,-0.3 21,-0.0 2,-0.3 0.364 115.1 112.1 80.5 -7.4 -28.8 10.7 11.1 18 18 A Q E < -D 15 0B 56 -3,-2.5 -3,-2.6 19,-0.2 2,-0.4 -0.696 63.6-129.2-103.4 155.6 -28.2 9.5 14.7 19 19 A L E +D 14 0B 125 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.858 36.7 156.5-101.7 131.0 -28.7 11.2 18.0 20 20 A K E -D 13 0B 50 -7,-2.6 -7,-3.0 -2,-0.4 2,-0.4 -0.911 36.5-123.8-145.4 166.1 -25.8 11.2 20.6 21 21 A E E +D 12 0B 123 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.921 33.5 174.1-112.3 147.0 -24.6 13.2 23.5 22 22 A A E -D 11 0B 0 -11,-2.3 -11,-2.7 -2,-0.4 2,-0.4 -0.975 32.0-105.4-149.8 161.3 -21.1 14.6 23.5 23 23 A L E -Df 10 84B 19 60,-3.1 62,-3.2 -2,-0.3 2,-0.8 -0.726 24.5-130.3 -92.6 131.7 -18.8 16.9 25.6 24 24 A L E - f 0 85B 0 -15,-2.5 2,-0.6 -2,-0.4 62,-0.2 -0.757 38.0-170.4 -78.3 113.8 -18.1 20.4 24.4 25 25 A D > + 0 0 15 60,-2.8 3,-2.2 -2,-0.8 62,-0.3 -0.807 28.5 179.2-121.1 91.5 -14.3 20.1 24.9 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.694 86.3 62.5 -60.0 -19.1 -12.1 23.2 24.6 27 27 A G T 3 S+ 0 0 21 96,-0.1 2,-0.5 81,-0.1 -1,-0.3 0.412 88.9 84.1 -86.9 1.9 -9.1 21.0 25.5 28 28 A A < - 0 0 15 -3,-2.2 59,-3.5 57,-0.2 60,-0.2 -0.911 56.7-164.8-111.0 125.8 -9.6 18.9 22.3 29 29 A D S S+ 0 0 56 -2,-0.5 59,-1.5 57,-0.2 2,-0.2 0.886 79.9 33.6 -69.0 -37.8 -8.2 19.9 19.0 30 30 A D S S- 0 0 57 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.719 82.4-112.2-117.5 168.4 -10.4 17.3 17.2 31 31 A T - 0 0 0 43,-0.5 45,-2.4 -2,-0.2 2,-0.4 -0.860 33.1-175.6-102.5 125.2 -13.8 15.7 17.6 32 32 A V E -gH 76 84B 5 52,-1.4 52,-2.7 -2,-0.5 2,-0.3 -0.980 1.6-170.6-128.7 130.9 -13.8 12.1 18.4 33 33 A L E -g 77 0B 0 43,-3.2 45,-2.6 -2,-0.4 47,-0.3 -0.899 28.3-101.2-123.4 152.1 -16.9 9.9 18.7 34 34 A E E S-g 78 0B 81 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.164 70.4 -56.0 -61.8 158.7 -17.5 6.4 19.9 35 35 A E S S+ 0 0 118 43,-0.5 2,-0.3 45,-0.1 -1,-0.2 -0.079 81.9 153.6 -41.3 113.5 -17.9 3.6 17.4 36 36 A M - 0 0 8 -3,-0.2 2,-0.6 2,-0.0 -20,-0.1 -0.940 48.8 -93.0-145.7 168.2 -20.6 4.6 15.0 37 37 A S + 0 0 85 -2,-0.3 -19,-0.2 -21,-0.1 -2,-0.0 -0.734 46.4 167.1 -87.8 113.1 -22.1 4.3 11.5 38 38 A L - 0 0 20 -2,-0.6 2,-0.2 2,-0.1 39,-0.0 -0.979 26.8-131.7-129.5 143.4 -20.9 7.1 9.1 39 39 A P + 0 0 92 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.504 61.6 34.9 -88.5 158.0 -21.1 7.3 5.3 40 40 A G S S- 0 0 68 -2,-0.2 2,-0.2 19,-0.0 -2,-0.1 -0.471 90.9 -42.3 102.3-171.1 -18.3 8.2 2.9 41 41 A A - 0 0 91 -2,-0.1 19,-0.4 19,-0.1 2,-0.3 -0.491 51.6-176.0 -92.2 167.1 -14.5 7.6 2.7 42 42 A W - 0 0 108 -2,-0.2 17,-0.2 17,-0.2 -2,-0.0 -0.878 19.9-139.9-168.3 133.4 -12.0 7.8 5.6 43 43 A K E -I 58 0B 136 15,-1.1 15,-2.2 -2,-0.3 2,-0.1 -0.731 33.8-110.8 -96.1 142.8 -8.3 7.6 6.2 44 44 A P E +I 57 0B 103 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.472 46.0 171.7 -70.6 143.6 -6.9 5.8 9.3 45 45 A K E -I 56 0B 83 11,-2.3 11,-2.4 -2,-0.1 2,-0.4 -0.906 26.4-129.8-145.0 169.3 -5.4 8.2 11.8 46 46 A M E -I 55 0B 102 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.993 20.2-172.9-130.2 131.1 -4.0 8.1 15.4 47 47 A I E -I 54 0B 14 7,-2.2 7,-3.0 -2,-0.4 2,-0.3 -0.884 5.8-156.0-122.0 155.4 -4.9 10.5 18.1 48 48 A G E +I 53 0B 42 -2,-0.3 5,-0.3 5,-0.3 2,-0.2 -0.868 18.6 152.8-129.7 161.6 -3.5 10.9 21.6 49 49 A G E > -I 52 0B 27 3,-3.0 3,-1.5 -2,-0.3 100,-0.1 -0.745 60.5 -33.7-154.7-158.2 -4.5 12.2 25.0 50 50 A I T 3 S+ 0 0 23 1,-0.2 101,-1.1 -2,-0.2 102,-0.4 -0.389 129.8 28.8 -64.8 153.2 -3.7 11.6 28.6 51 51 A G T 3 S- 0 0 23 100,-0.2 102,-0.6 99,-0.1 2,-0.4 0.285 125.1 -76.7 78.0 -15.6 -2.9 7.9 29.0 52 52 A G E < -I 49 0B 27 -3,-1.5 -3,-3.0 100,-0.2 99,-0.6 -0.966 66.4 -36.8 132.9-146.0 -1.6 7.4 25.5 53 53 A F E -I 48 0B 152 98,-0.5 2,-0.3 -2,-0.4 -5,-0.3 -0.833 34.7-155.6-125.0 161.7 -3.0 7.0 21.9 54 54 A I E -I 47 0B 18 -7,-3.0 -7,-2.2 -2,-0.3 2,-0.4 -0.971 21.9-123.4-134.6 150.4 -6.0 5.4 20.1 55 55 A K E +I 46 0B 162 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.789 44.1 168.6 -91.0 136.4 -6.4 4.2 16.5 56 56 A V E -I 45 0B 6 -11,-2.4 -11,-2.3 -2,-0.4 2,-0.6 -0.919 36.6-110.5-147.0 165.5 -9.4 6.0 15.0 57 57 A R E -IJ 44 77B 54 20,-2.7 20,-2.0 -2,-0.3 2,-0.6 -0.910 26.4-147.0-109.8 120.2 -11.1 6.6 11.6 58 58 A Q E -IJ 43 76B 26 -15,-2.2 -15,-1.1 -2,-0.6 2,-0.5 -0.718 14.8-175.2 -86.4 116.7 -10.9 10.1 10.2 59 59 A Y E - J 0 75B 11 16,-3.2 16,-2.8 -2,-0.6 3,-0.4 -0.945 16.3-143.9-111.4 125.5 -14.0 11.1 8.2 60 60 A D E + 0 0 66 -2,-0.5 14,-0.2 -19,-0.4 -19,-0.1 -0.515 68.4 7.0 -90.0 153.1 -13.7 14.5 6.4 61 61 A Q E S+ 0 0 163 -2,-0.2 2,-0.3 1,-0.2 13,-0.2 0.789 75.3 169.2 50.7 43.6 -16.4 17.1 5.9 62 62 A I E - J 0 73B 19 11,-2.8 11,-2.4 -3,-0.4 2,-0.3 -0.621 32.9-127.3 -83.8 141.3 -19.2 15.5 8.0 63 63 A L E + J 0 72B 96 -2,-0.3 -47,-0.5 9,-0.2 2,-0.3 -0.689 35.5 174.9 -85.8 141.6 -22.3 17.6 8.7 64 64 A I E -EJ 15 71B 1 7,-2.6 7,-1.9 -2,-0.3 2,-0.6 -0.996 26.0-147.0-148.5 145.9 -23.2 17.7 12.4 65 65 A E E -EJ 14 70B 63 -51,-2.2 -51,-1.8 -2,-0.3 2,-0.5 -0.960 17.0-166.6-119.0 115.5 -25.7 19.6 14.4 66 66 A I E > S-EJ 13 69B 0 3,-3.3 3,-3.3 -2,-0.6 -53,-0.2 -0.889 70.6 -31.6-105.7 123.8 -24.6 20.5 17.9 67 67 A C T 3 S- 0 0 57 -55,-3.1 -1,-0.2 -2,-0.5 -54,-0.1 0.740 132.4 -40.8 41.4 27.4 -27.2 21.7 20.5 68 68 A G T 3 S+ 0 0 49 1,-0.3 2,-0.3 -56,-0.3 -1,-0.3 0.186 117.4 105.9 112.0 -17.9 -29.0 23.1 17.5 69 69 A H E < - J 0 66B 68 -3,-3.3 -3,-3.3 24,-0.0 -1,-0.3 -0.785 59.0-137.7 -99.9 142.0 -26.2 24.6 15.3 70 70 A K E + J 0 65B 141 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.2 -0.632 27.9 162.7 -96.0 153.8 -25.0 23.0 12.1 71 71 A A E - J 0 64B 6 -7,-1.9 -7,-2.6 -2,-0.2 2,-0.4 -0.962 26.7-139.1-161.2 159.1 -21.3 22.7 11.2 72 72 A I E + J 0 63B 89 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.993 44.8 107.3-127.8 134.4 -19.3 20.7 8.7 73 73 A G E - J 0 62B 12 -11,-2.4 -11,-2.8 -2,-0.4 2,-0.3 -0.994 62.6 -40.8-179.9-175.2 -15.9 19.2 9.6 74 74 A T E - 0 0 40 -2,-0.3 -43,-0.5 -13,-0.2 2,-0.4 -0.514 44.7-171.5 -75.1 133.3 -13.7 16.3 10.4 75 75 A V E - J 0 59B 0 -16,-2.8 -16,-3.2 -2,-0.3 2,-0.4 -0.990 8.7-154.0-128.1 131.6 -15.0 13.7 12.7 76 76 A L E -gJ 32 58B 0 -45,-2.4 -43,-3.2 -2,-0.4 2,-0.4 -0.874 9.0-157.3-105.1 139.3 -12.9 10.9 14.1 77 77 A V E +gJ 33 57B 0 -20,-2.0 -20,-2.7 -2,-0.4 -43,-0.2 -0.963 34.3 103.0-120.3 130.6 -14.5 7.5 15.1 78 78 A G E S-g 34 0B 2 -45,-2.6 2,-2.4 -2,-0.4 -43,-0.5 -0.983 77.5 -47.0-178.4-173.6 -13.0 5.1 17.6 79 79 A P + 0 0 97 0, 0.0 -45,-0.1 0, 0.0 -23,-0.1 -0.164 69.7 154.8 -74.2 51.9 -12.9 3.4 21.0 80 80 A T - 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