==== 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 09-SEP-05 2AZ9 . COMPND 2 MOLECULE: PROTEASE RETROPEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR H.HEASLET,V.KUTILEK,G.M.MORRIS,Y-C.LIN,J.H.ELDER,B.E.TORBETT . 99 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6915.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 54 54.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 26 26.3 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 . 2 2.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 13 13.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 3 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 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 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 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 3 2 0 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 0 0 0 1 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 0 140 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-141.2 -8.3 46.3 38.2 2 2 A Q - 0 0 172 0, 0.0 2,-0.3 0, 0.0 0, 0.0 -0.724 360.0-172.4 -97.4 147.9 -7.7 48.0 41.5 3 3 A I - 0 0 82 -2,-0.3 0, 0.0 6,-0.0 0, 0.0 -0.944 11.8-150.4-145.1 118.8 -4.5 47.6 43.5 4 4 A T - 0 0 89 -2,-0.3 3,-0.1 1,-0.1 0, 0.0 -0.174 18.5-131.4 -73.8 179.9 -3.7 48.8 47.0 5 5 A L S S+ 0 0 126 1,-0.1 -1,-0.1 4,-0.1 -2,-0.0 0.077 72.7 109.8-126.3 26.4 -0.1 49.6 47.8 6 6 A W S S+ 0 0 224 2,-0.1 2,-0.3 0, 0.0 -1,-0.1 0.755 90.5 31.9 -71.1 -22.3 0.6 47.8 51.1 7 7 A K S S- 0 0 174 -3,-0.1 0, 0.0 3,-0.0 0, 0.0 -0.839 112.0 -73.9-127.3 164.0 2.8 45.5 49.1 8 8 A R - 0 0 203 -2,-0.3 2,-2.1 1,-0.1 -2,-0.1 -0.389 53.0-116.0 -58.0 129.2 5.0 46.0 46.1 9 9 A P + 0 0 26 0, 0.0 15,-2.1 0, 0.0 2,-0.3 -0.460 49.5 172.9 -72.8 81.9 2.6 46.3 43.1 10 10 A L E +A 23 0A 91 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.717 5.9 175.7 -94.0 140.7 3.7 43.1 41.2 11 11 A V E -A 22 0A 10 11,-2.2 11,-2.2 -2,-0.3 2,-0.5 -0.907 32.9-105.5-137.6 164.9 1.9 41.8 38.2 12 12 A T E -A 21 0A 82 -2,-0.3 55,-3.1 9,-0.2 56,-0.4 -0.797 38.1-174.9 -94.8 132.5 2.4 39.0 35.7 13 13 A I E -AB 20 66A 1 7,-2.7 7,-2.3 -2,-0.5 2,-0.5 -0.926 17.4-149.9-127.0 152.2 3.6 40.0 32.2 14 14 A K E +AB 19 65A 110 51,-2.2 51,-2.4 -2,-0.3 2,-0.3 -0.981 29.1 155.1-124.2 117.5 4.1 38.1 29.0 15 15 A I E > +A 18 0A 3 3,-1.9 3,-2.1 -2,-0.5 49,-0.1 -0.997 66.5 2.3-144.0 137.7 6.8 39.4 26.6 16 16 A G T 3 S- 0 0 54 47,-0.4 3,-0.1 -2,-0.3 21,-0.1 0.736 127.8 -64.2 60.4 20.0 8.8 37.6 24.0 17 17 A G T 3 S+ 0 0 63 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.483 113.1 109.0 83.7 3.0 6.8 34.5 24.8 18 18 A Q E < -A 15 0A 88 -3,-2.1 -3,-1.9 2,-0.0 2,-0.4 -0.815 65.9-123.9-113.9 154.5 8.1 34.2 28.4 19 19 A L E +A 14 0A 127 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.818 37.8 164.0 -99.0 132.4 6.3 34.8 31.7 20 20 A K E -A 13 0A 41 -7,-2.3 -7,-2.7 -2,-0.4 2,-0.4 -0.954 36.6-116.5-144.6 163.0 7.9 37.3 34.1 21 21 A E E -A 12 0A 100 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.857 36.7-179.7-101.8 133.4 7.1 39.4 37.2 22 22 A A E -A 11 0A 1 -11,-2.2 -11,-2.2 -2,-0.4 2,-0.5 -0.969 25.7-122.8-137.5 152.6 7.2 43.2 36.9 23 23 A L E -Ac 10 84A 37 60,-3.2 62,-3.4 -2,-0.3 2,-0.9 -0.806 18.4-136.2 -97.1 128.0 6.6 46.2 39.1 24 24 A L E - c 0 85A 28 -15,-2.1 2,-0.6 -2,-0.5 62,-0.2 -0.745 32.9-173.5 -82.3 110.5 4.0 48.8 38.1 25 25 A D > - 0 0 48 60,-2.6 3,-1.5 -2,-0.9 62,-0.3 -0.882 29.0-177.3-121.2 106.8 5.9 52.0 38.7 26 26 A T T 3 S+ 0 0 73 -2,-0.6 -1,-0.1 1,-0.3 60,-0.1 0.600 87.3 64.5 -69.4 -12.1 4.4 55.5 38.5 27 27 A G T 3 S+ 0 0 65 59,-0.0 2,-0.5 2,-0.0 -1,-0.3 0.300 88.6 81.6 -94.9 9.0 7.8 57.0 39.3 28 28 A A < - 0 0 19 -3,-1.5 59,-2.5 57,-0.2 60,-0.2 -0.962 57.8-163.4-118.4 128.1 9.4 55.6 36.1 29 29 A D S S+ 0 0 101 -2,-0.5 59,-1.1 57,-0.2 2,-0.2 0.894 79.6 33.4 -72.9 -39.0 9.0 57.4 32.7 30 30 A D S S- 0 0 62 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.582 83.0-110.6-113.8 174.0 10.1 54.3 30.8 31 31 A T - 0 0 0 43,-0.4 45,-2.4 -2,-0.2 2,-0.5 -0.927 32.0-175.6-108.7 121.6 9.8 50.5 31.1 32 32 A V E -dE 76 84A 14 52,-1.1 52,-3.1 -2,-0.5 2,-0.3 -0.964 1.4-171.7-124.8 123.5 13.0 48.6 31.8 33 33 A L E -d 77 0A 0 43,-3.6 45,-1.5 -2,-0.5 3,-0.2 -0.773 27.4-104.9-110.2 155.2 13.3 44.8 32.0 34 34 A E - 0 0 88 -2,-0.3 2,-0.2 1,-0.2 -1,-0.2 0.098 67.3 -47.9 -62.5-176.5 16.1 42.6 33.1 35 35 A E S S+ 0 0 127 45,-0.2 2,-0.3 43,-0.1 -1,-0.2 -0.400 80.8 129.2 -64.6 124.2 18.4 40.7 30.6 36 36 A M - 0 0 15 -2,-0.2 2,-0.5 -3,-0.2 -20,-0.1 -0.945 57.0 -93.1-162.2 170.3 16.4 38.8 27.9 37 37 A N - 0 0 128 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.865 40.9-177.8-105.6 124.8 16.3 38.5 24.1 38 38 A L - 0 0 9 -2,-0.5 24,-0.0 1,-0.2 39,-0.0 -0.747 25.9 -99.2-117.3 163.7 14.1 40.7 22.0 39 39 A P S S+ 0 0 93 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 0.869 74.7 5.0 -42.4-127.4 13.2 41.1 18.2 40 40 A G S S- 0 0 57 20,-0.2 2,-0.1 1,-0.1 -2,-0.1 0.744 94.7 -37.2 -44.2-146.2 14.6 43.7 15.8 41 41 A R - 0 0 215 1,-0.0 19,-0.5 19,-0.0 2,-0.2 -0.413 52.3-172.0 -87.1 163.5 17.3 46.4 16.2 42 42 A W - 0 0 119 17,-0.1 17,-0.2 -2,-0.1 15,-0.1 -0.827 11.6-141.3-143.0-180.0 18.1 48.6 19.2 43 43 A K B -F 58 0A 155 15,-0.6 15,-2.3 1,-0.3 13,-0.0 -0.942 27.0-105.5-143.7 162.3 20.3 51.5 20.3 44 44 A P + 0 0 88 0, 0.0 -1,-0.3 0, 0.0 14,-0.3 0.876 48.4 151.5 -54.5-108.1 22.3 52.5 23.4 45 45 A K - 0 0 80 12,-0.1 11,-1.8 10,-0.1 2,-0.3 0.341 34.0-128.4 81.6 144.0 20.6 55.2 25.6 46 46 A M E -I 55 0B 98 9,-0.2 2,-0.3 7,-0.0 9,-0.2 -0.962 12.8-158.8-131.0 147.6 21.0 55.6 29.3 47 47 A I E -I 54 0B 33 7,-1.3 7,-1.4 -2,-0.3 2,-0.2 -0.928 11.0-161.8-123.9 147.3 18.6 55.9 32.3 48 48 A G + 0 0 48 -2,-0.3 2,-0.2 5,-0.2 5,-0.2 -0.734 23.4 130.2-124.7 174.0 19.2 57.3 35.7 49 49 A G + 0 0 59 -2,-0.2 2,-0.5 3,-0.2 4,-0.0 -0.817 65.1 3.1-179.4-138.9 17.8 57.3 39.2 50 50 A I S S- 0 0 179 -2,-0.2 2,-0.9 1,-0.1 0, 0.0 -0.619 126.3 -5.4 -75.0 120.8 19.0 56.7 42.8 51 51 A G S S- 0 0 84 -2,-0.5 2,-0.2 -3,-0.0 -1,-0.1 -0.798 118.9 -14.1 102.8 -97.4 22.8 56.2 42.7 52 52 A G - 0 0 51 -2,-0.9 -3,-0.2 1,-0.0 2,-0.2 -0.764 64.8 -88.7-142.4-179.6 24.1 56.0 39.2 53 53 A F - 0 0 138 -2,-0.2 2,-0.3 -5,-0.2 -5,-0.2 -0.462 36.2-162.9 -86.1 153.9 23.4 55.7 35.5 54 54 A I E -I 47 0B 47 -7,-1.4 -7,-1.3 -2,-0.2 2,-0.4 -0.971 24.5-110.0-134.9 153.3 23.2 52.0 33.9 55 55 A K E -I 46 0B 120 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.732 39.3-177.7 -90.8 136.5 23.4 51.2 30.2 56 56 A V - 0 0 5 -11,-1.8 2,-0.5 -2,-0.4 22,-0.2 -0.925 25.0-128.5-134.1 159.5 20.3 49.9 28.5 57 57 A R E - G 0 77A 58 20,-2.4 20,-2.1 -2,-0.3 2,-0.5 -0.915 24.8-140.0-107.3 130.2 19.2 48.6 25.0 58 58 A Q E -FG 43 76A 50 -15,-2.3 -15,-0.6 -2,-0.5 2,-0.4 -0.804 20.0-179.4 -98.0 126.4 16.1 50.2 23.5 59 59 A Y E - G 0 75A 6 16,-2.6 16,-3.0 -2,-0.5 3,-0.3 -0.982 9.8-158.7-123.2 132.1 13.6 48.2 21.6 60 60 A D E + 0 0 77 -19,-0.5 14,-0.2 -2,-0.4 -20,-0.2 -0.646 66.2 26.3-109.2 164.6 10.5 49.6 19.9 61 61 A Q E S+ 0 0 160 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.796 78.8 161.4 57.8 30.8 7.1 48.2 18.8 62 62 A I E - G 0 73A 11 11,-2.5 11,-2.4 -3,-0.3 -1,-0.2 -0.706 34.3-136.2 -87.3 130.1 7.4 45.5 21.4 63 63 A L E + G 0 72A 91 -2,-0.4 -47,-0.4 9,-0.2 2,-0.3 -0.561 28.6 173.4 -81.5 148.9 4.2 43.7 22.4 64 64 A I - 0 0 0 7,-2.5 2,-0.6 -2,-0.2 7,-0.3 -0.915 23.9-148.8-161.2 129.0 3.6 43.0 26.1 65 65 A E E -B 14 0A 64 -51,-2.4 -51,-2.2 -2,-0.3 2,-0.5 -0.892 15.7-168.2-104.1 122.1 0.7 41.7 28.1 66 66 A I E > S-BH 13 69A 2 3,-2.1 3,-2.9 -2,-0.6 -53,-0.2 -0.941 73.5 -24.2-113.2 124.6 0.4 43.0 31.6 67 67 A C T 3 S- 0 0 68 -55,-3.1 -1,-0.2 -2,-0.5 -54,-0.1 0.684 131.2 -50.3 49.9 16.5 -2.0 41.3 34.1 68 68 A G T 3 S+ 0 0 44 -56,-0.4 2,-0.5 1,-0.3 -1,-0.3 0.509 110.5 121.3 103.2 6.7 -3.7 40.2 30.9 69 69 A H B < -H 66 0A 90 -3,-2.9 -3,-2.1 1,-0.0 -1,-0.3 -0.906 59.5-122.1-111.3 129.6 -4.1 43.5 29.0 70 70 A K + 0 0 127 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.257 38.8 157.4 -66.2 147.8 -2.5 44.0 25.6 71 71 A A - 0 0 4 -7,-0.3 -7,-2.5 22,-0.0 2,-0.4 -0.936 24.2-156.4-170.0 146.7 -0.1 46.8 24.9 72 72 A I E + G 0 63A 81 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.998 38.3 102.9-133.3 130.9 2.7 47.7 22.4 73 73 A G E - G 0 62A 13 -11,-2.4 -11,-2.5 -2,-0.4 2,-0.3 -0.937 64.4 -37.1-174.5-163.2 5.6 50.1 23.0 74 74 A T E - 0 0 45 -2,-0.3 -43,-0.4 -14,-0.2 2,-0.4 -0.661 47.5-170.9 -86.4 135.7 9.2 50.8 23.8 75 75 A V E - G 0 59A 0 -16,-3.0 -16,-2.6 -2,-0.3 2,-0.4 -0.975 10.3-145.7-128.3 141.7 11.0 48.4 26.2 76 76 A L E -dG 32 58A 2 -45,-2.4 -43,-3.6 -2,-0.4 2,-0.5 -0.854 7.6-161.6-109.3 142.6 14.5 48.8 27.7 77 77 A V E +dG 33 57A 1 -20,-2.1 -20,-2.4 -2,-0.4 -43,-0.2 -0.973 34.8 107.1-128.0 120.5 16.9 46.0 28.5 78 78 A G S S- 0 0 4 -45,-1.5 2,-2.2 -2,-0.5 -22,-0.2 -0.919 75.7 -46.6-166.1-170.1 19.8 46.3 30.9 79 79 A P S S+ 0 0 81 0, 0.0 -45,-0.1 0, 0.0 -23,-0.0 -0.426 72.8 150.6 -76.6 68.0 21.4 45.5 34.3 80 80 A T - 0 0 23 -2,-2.2 -45,-0.2 -47,-0.1 -2,-0.1 -0.808 50.2-136.7-103.9 144.1 18.3 46.4 36.4 81 81 A P S S+ 0 0 128 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.772 86.6 14.0 -65.8 -29.0 17.5 44.7 39.8 82 82 A A S S- 0 0 41 -50,-0.1 2,-0.5 -59,-0.0 -60,-0.1 -0.907 84.9 -94.6-143.1 169.2 13.8 44.4 38.9 83 83 A N - 0 0 8 -62,-0.4 -60,-3.2 -2,-0.3 2,-0.5 -0.778 42.9-160.8 -87.6 125.3 11.4 44.5 36.0 84 84 A I E -cE 23 32A 23 -52,-3.1 -52,-1.1 -2,-0.5 2,-0.8 -0.944 14.2-160.7-117.6 124.4 9.9 48.0 35.8 85 85 A I E -c 24 0A 0 -62,-3.4 -60,-2.6 -2,-0.5 -57,-0.2 -0.888 26.2-166.7-100.7 108.8 6.6 48.9 34.0 86 86 A G >> - 0 0 0 -2,-0.8 4,-2.4 -62,-0.2 3,-1.2 -0.185 36.9 -85.4 -89.7-177.3 6.7 52.7 33.4 87 87 A R H 3> S+ 0 0 118 -59,-2.5 4,-1.2 -62,-0.3 5,-0.2 0.705 117.2 71.3 -61.1 -24.8 4.3 55.4 32.4 88 88 A N H 34 S+ 0 0 42 -59,-1.1 4,-0.4 1,-0.2 -1,-0.3 0.890 115.8 24.8 -61.3 -35.5 4.8 54.7 28.7 89 89 A L H <> S+ 0 0 0 -3,-1.2 4,-1.3 2,-0.2 3,-0.3 0.760 111.6 68.6 -97.8 -31.2 2.9 51.4 29.1 90 90 A L H <>S+ 0 0 7 -4,-2.4 5,-2.8 1,-0.2 -3,-0.2 0.720 99.3 55.1 -61.6 -19.4 0.8 52.3 32.2 91 91 A T T ><5S+ 0 0 96 -4,-1.2 3,-1.7 3,-0.2 -1,-0.2 0.885 99.4 58.1 -80.5 -40.0 -1.1 54.7 30.0 92 92 A Q T 345S+ 0 0 95 -4,-0.4 -2,-0.2 -3,-0.3 -1,-0.1 0.858 108.0 45.7 -58.6 -39.7 -2.1 52.1 27.3 93 93 A I T 3<5S- 0 0 44 -4,-1.3 -1,-0.3 -24,-0.1 -2,-0.1 0.286 119.3-112.8 -87.7 11.5 -3.9 49.9 29.8 94 94 A G T < 5 + 0 0 54 -3,-1.7 2,-0.5 1,-0.2 -3,-0.2 0.886 52.1 174.6 60.7 43.4 -5.5 53.0 31.3 95 95 A C < + 0 0 50 -5,-2.8 2,-0.3 -6,-0.2 -1,-0.2 -0.717 2.5 172.3 -86.6 122.2 -3.7 52.8 34.6 96 96 A T - 0 0 99 -2,-0.5 2,-0.3 2,-0.0 -70,-0.0 -0.837 30.1-119.2-126.2 164.1 -4.4 55.8 36.9 97 97 A L - 0 0 115 -2,-0.3 2,-0.3 -71,-0.0 0, 0.0 -0.755 31.2-175.5 -99.9 149.6 -3.7 56.7 40.5 98 98 A N 0 0 137 -2,-0.3 -2,-0.0 1,-0.1 0, 0.0 -0.994 360.0 360.0-150.1 140.0 -6.5 57.4 43.0 99 99 A F 0 0 266 -2,-0.3 -1,-0.1 0, 0.0 -2,-0.0 0.374 360.0 360.0-161.9 360.0 -6.8 58.6 46.6