==== 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 2AZB . 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 . 97 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6730.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 56 57.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 6.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 29 29.9 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 2.1 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 . 11 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 6 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 3 3.1 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 . 1 0 1 0 1 1 0 1 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 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 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 0 135 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 152.5 -3.7 23.7 25.4 2 2 A Q - 0 0 182 0, 0.0 2,-0.4 0, 0.0 0, 0.0 -0.893 360.0-161.5-100.9 136.6 -6.0 22.9 28.2 3 3 A I - 0 0 80 -2,-0.5 2,-0.1 6,-0.0 0, 0.0 -0.984 5.7-152.2-125.1 124.2 -7.2 26.0 29.9 4 4 A T - 0 0 75 -2,-0.4 3,-0.3 1,-0.1 0, 0.0 -0.453 19.3-127.5 -84.9 170.0 -8.8 26.1 33.4 5 5 A L S S+ 0 0 122 1,-0.2 -1,-0.1 -2,-0.1 -2,-0.0 0.165 74.6 109.7-113.5 25.6 -11.2 28.9 34.3 6 6 A W S S+ 0 0 241 2,-0.1 2,-0.3 3,-0.0 -1,-0.2 0.854 91.5 28.1 -66.0 -32.2 -9.9 30.4 37.5 7 7 A K S S- 0 0 152 -3,-0.3 0, 0.0 1,-0.1 0, 0.0 -0.847 111.6 -73.9-122.6 165.6 -9.0 33.4 35.5 8 8 A R - 0 0 195 -2,-0.3 2,-2.1 1,-0.1 -2,-0.1 -0.284 48.9-118.1 -55.1 136.8 -10.6 34.9 32.3 9 9 A P + 0 0 23 0, 0.0 15,-2.5 0, 0.0 2,-0.3 -0.480 49.8 169.0 -81.7 74.2 -9.6 32.7 29.3 10 10 A L E +A 23 0A 86 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.684 8.2 178.7 -88.3 139.6 -7.7 35.4 27.4 11 11 A V E -A 22 0A 8 11,-3.0 11,-2.5 -2,-0.3 2,-0.4 -0.907 31.7-106.6-134.1 163.5 -5.6 34.6 24.4 12 12 A T E -A 21 0A 80 -2,-0.3 54,-3.1 9,-0.2 2,-0.3 -0.703 37.3-173.5 -89.3 136.6 -3.5 36.5 21.9 13 13 A I E -AB 20 65A 2 7,-3.1 7,-2.4 -2,-0.4 2,-0.5 -0.941 15.8-149.8-128.0 153.9 -5.0 37.0 18.5 14 14 A K E +AB 19 64A 93 50,-2.3 50,-2.7 -2,-0.3 2,-0.3 -0.997 26.9 161.3-121.7 125.1 -3.5 38.5 15.3 15 15 A I E > -AB 18 63A 2 3,-2.5 3,-2.2 -2,-0.5 48,-0.1 -0.986 64.2 -4.7-145.3 133.3 -5.9 40.1 12.9 16 16 A G T 3 S- 0 0 57 46,-0.5 21,-0.1 -2,-0.3 3,-0.1 0.907 128.9 -56.6 54.9 39.4 -5.4 42.6 10.1 17 17 A G T 3 S+ 0 0 76 1,-0.2 2,-0.3 -3,-0.0 -1,-0.3 0.515 116.7 111.2 70.0 3.6 -1.7 42.8 11.0 18 18 A Q E < -A 15 0A 85 -3,-2.2 -3,-2.5 2,-0.0 2,-0.5 -0.833 60.9-136.3-109.2 153.5 -2.5 43.8 14.6 19 19 A L E +A 14 0A 128 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.910 33.2 160.5-109.2 131.1 -2.0 41.9 17.9 20 20 A K E -A 13 0A 39 -7,-2.4 -7,-3.1 -2,-0.5 2,-0.4 -0.891 37.5-117.5-142.6 167.8 -4.8 42.0 20.5 21 21 A E E -A 12 0A 103 -2,-0.3 61,-0.4 -9,-0.2 2,-0.3 -0.867 35.7-179.3-105.1 147.7 -6.0 40.0 23.5 22 22 A A E -A 11 0A 2 -11,-2.5 -11,-3.0 -2,-0.4 2,-0.4 -0.991 27.2-116.2-151.5 150.9 -9.5 38.3 23.3 23 23 A L E -Ac 10 83A 38 59,-2.5 61,-3.1 -2,-0.3 2,-0.9 -0.737 21.4-132.3 -89.4 126.5 -11.7 36.2 25.5 24 24 A L E - c 0 84A 30 -15,-2.5 2,-0.6 -2,-0.4 61,-0.1 -0.724 36.6-171.7 -77.3 112.3 -12.6 32.6 24.5 25 25 A D > - 0 0 48 59,-2.5 3,-1.6 -2,-0.9 61,-0.3 -0.851 27.1-178.6-120.1 99.5 -16.3 32.9 25.1 26 26 A T T 3 S+ 0 0 72 -2,-0.6 -1,-0.1 1,-0.3 60,-0.1 0.710 85.1 62.3 -65.5 -16.5 -18.6 29.8 24.8 27 27 A G T 3 S+ 0 0 66 58,-0.0 2,-0.5 2,-0.0 -1,-0.3 0.409 88.7 83.3 -92.2 8.4 -21.6 31.9 25.6 28 28 A A < - 0 0 17 -3,-1.6 58,-3.1 56,-0.2 59,-0.2 -0.941 57.1-164.7-115.4 125.7 -21.2 34.0 22.4 29 29 A D S S+ 0 0 95 -2,-0.5 58,-1.6 56,-0.2 2,-0.2 0.871 78.2 37.2 -69.1 -38.3 -22.5 32.8 19.1 30 30 A D S S- 0 0 57 56,-0.2 2,-0.5 55,-0.1 56,-0.2 -0.715 82.1-112.1-116.8 164.7 -20.5 35.4 17.3 31 31 A T - 0 0 0 42,-0.5 44,-2.6 -2,-0.2 2,-0.4 -0.813 31.3-174.6 -95.9 128.7 -17.1 37.1 17.4 32 32 A V E -dE 75 83A 14 51,-1.5 51,-3.1 -2,-0.5 2,-0.3 -0.985 1.5-176.6-129.7 127.3 -17.0 40.8 18.3 33 33 A L E -d 76 0A 0 42,-3.0 44,-1.9 -2,-0.4 46,-0.2 -0.849 30.2-104.6-118.7 154.0 -13.9 43.0 18.3 34 34 A E - 0 0 92 -2,-0.3 -1,-0.1 42,-0.2 48,-0.0 -0.148 68.4 -48.9 -67.1 170.2 -13.5 46.7 19.2 35 35 A E S S+ 0 0 112 42,-0.4 2,-0.3 44,-0.1 -1,-0.2 -0.047 78.6 126.0 -45.8 136.9 -13.0 49.3 16.4 36 36 A M - 0 0 14 -3,-0.1 2,-0.4 40,-0.0 -3,-0.1 -0.902 55.7-100.4-178.3 164.3 -10.5 48.5 13.7 37 37 A N - 0 0 136 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.831 36.5-175.4-107.9 148.0 -10.7 48.5 9.9 38 38 A L - 0 0 15 -2,-0.4 2,-0.2 2,-0.1 23,-0.0 -0.889 26.0 -93.3-134.4 164.8 -11.0 45.3 7.8 39 39 A P S S+ 0 0 96 0, 0.0 20,-0.2 0, 0.0 2,-0.1 -0.506 77.9 20.5 -83.0 145.9 -11.1 44.2 4.1 40 40 A G S S- 0 0 60 -2,-0.2 -2,-0.1 18,-0.1 2,-0.1 -0.398 97.5 -40.8 96.4-175.0 -14.2 43.7 2.0 41 41 A R - 0 0 193 -2,-0.1 18,-0.5 18,-0.0 2,-0.3 -0.378 54.0-155.7 -81.8 163.2 -17.7 45.0 2.2 42 42 A W E -F 58 0A 102 16,-0.1 16,-0.2 -2,-0.1 -2,-0.0 -0.998 4.0-152.4-143.1 146.6 -19.6 45.2 5.5 43 43 A K E -F 57 0A 98 14,-1.5 14,-1.7 -2,-0.3 12,-0.0 -0.951 27.4-106.9-123.0 139.2 -23.3 45.2 6.5 44 44 A P E +F 56 0A 102 0, 0.0 2,-0.3 0, 0.0 12,-0.2 -0.235 44.8 171.7 -55.9 146.4 -25.0 46.7 9.6 45 45 A K E -F 55 0A 67 10,-2.0 10,-2.4 8,-0.1 2,-0.4 -0.979 25.3-137.4-158.8 150.1 -26.1 44.2 12.2 46 46 A I E -F 54 0A 134 -2,-0.3 2,-0.4 8,-0.2 8,-0.2 -0.911 17.4-159.6-114.2 141.5 -27.6 44.3 15.7 47 47 A I - 0 0 42 6,-1.3 2,-0.1 -2,-0.4 -2,-0.0 -0.927 5.9-142.1-123.8 148.1 -26.5 41.9 18.5 48 48 A G + 0 0 80 -2,-0.4 2,-0.3 3,-0.0 3,-0.1 -0.469 33.6 117.8-103.9 174.7 -28.2 40.9 21.7 49 49 A G - 0 0 78 1,-0.2 -1,-0.0 -2,-0.1 0, 0.0 -0.964 64.6 -61.9 168.3-151.7 -27.1 40.2 25.3 50 50 A I 0 0 181 -2,-0.3 -1,-0.2 1,-0.1 -2,-0.0 0.916 360.0 360.0 -93.4 -62.6 -27.6 41.3 28.9 51 51 A G 0 0 125 -3,-0.1 -1,-0.1 0, 0.0 -3,-0.0 0.488 360.0 360.0 -67.0 360.0 -26.3 44.9 29.4 52 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 53 54 A I 0 0 88 0, 0.0 -6,-1.3 0, 0.0 2,-0.8 0.000 360.0 360.0 360.0 171.1 -25.5 47.0 20.1 54 55 A K E +F 46 0A 167 -8,-0.2 2,-0.3 24,-0.1 -8,-0.2 -0.669 360.0 166.3 -82.4 111.6 -24.7 48.6 16.8 55 56 A V E -F 45 0A 5 -10,-2.4 -10,-2.0 -2,-0.8 2,-0.4 -0.944 35.1-133.6-130.9 151.7 -22.1 46.6 14.9 56 57 A R E -FG 44 76A 47 20,-2.1 20,-2.9 -2,-0.3 2,-0.4 -0.784 26.5-142.0 -95.7 139.9 -20.6 46.3 11.4 57 58 A Q E -FG 43 75A 38 -14,-1.7 -14,-1.5 -2,-0.4 2,-0.4 -0.918 16.7-173.7-110.0 132.0 -20.3 42.7 10.1 58 59 A Y E -FG 42 74A 11 16,-2.7 16,-2.5 -2,-0.4 3,-0.3 -0.956 11.5-148.4-121.4 142.5 -17.3 41.6 8.0 59 60 A D E + 0 0 53 -18,-0.5 14,-0.2 -2,-0.4 13,-0.1 -0.737 68.5 17.8-114.8 161.2 -17.1 38.2 6.4 60 61 A Q E S+ 0 0 148 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.821 78.9 165.8 50.3 42.6 -14.2 35.8 5.5 61 62 A I E - G 0 72A 6 11,-2.6 11,-2.3 -3,-0.3 2,-0.4 -0.726 34.0-130.2 -89.6 130.9 -11.9 37.6 7.9 62 63 A L E + G 0 71A 79 -2,-0.4 -46,-0.5 9,-0.2 2,-0.4 -0.643 31.4 173.1 -80.7 127.9 -8.6 35.9 8.9 63 64 A I E -BG 15 70A 0 7,-3.0 7,-2.3 -2,-0.4 2,-0.6 -1.000 23.1-150.8-136.7 135.1 -7.9 35.7 12.6 64 65 A E E -BG 14 69A 38 -50,-2.7 -50,-2.3 -2,-0.4 2,-0.6 -0.944 17.0-166.5-107.5 122.5 -5.1 33.8 14.3 65 66 A I E > S-BG 13 68A 0 3,-2.8 3,-2.5 -2,-0.6 -52,-0.2 -0.950 70.1 -31.5-114.6 114.3 -6.1 32.8 17.8 66 67 A C T 3 S- 0 0 64 -54,-3.1 -1,-0.2 -2,-0.6 -53,-0.1 0.905 128.3 -46.6 43.8 45.6 -3.4 31.6 20.1 67 68 A G T 3 S+ 0 0 68 -55,-0.3 2,-0.6 1,-0.2 -1,-0.3 0.402 115.8 109.9 84.7 -4.8 -1.7 30.3 17.0 68 69 A H E < - G 0 65A 90 -3,-2.5 -3,-2.8 2,-0.0 2,-0.2 -0.925 62.2-137.7-107.4 124.0 -4.5 28.5 15.2 69 70 A K E + G 0 64A 131 -2,-0.6 2,-0.3 -5,-0.2 -5,-0.2 -0.568 28.1 169.3 -80.5 144.1 -5.8 30.3 12.1 70 71 A A E - G 0 63A 3 -7,-2.3 -7,-3.0 -2,-0.2 2,-0.4 -0.956 19.5-150.5-146.2 154.5 -9.5 30.6 11.4 71 72 A I E + G 0 62A 61 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.998 40.8 97.9-130.7 134.8 -11.5 32.5 8.8 72 73 A G E - G 0 61A 12 -11,-2.3 -11,-2.6 -2,-0.4 2,-0.3 -0.981 66.0 -29.7 179.2-166.9 -15.0 33.8 9.4 73 74 A T E - 0 0 40 -2,-0.3 -42,-0.5 -13,-0.2 2,-0.4 -0.538 47.6-174.1 -78.1 135.1 -17.3 36.5 10.3 74 75 A V E - G 0 58A 0 -16,-2.5 -16,-2.7 -2,-0.3 2,-0.4 -0.991 12.7-147.7-131.6 134.3 -16.2 39.1 12.6 75 76 A L E -dG 32 57A 3 -44,-2.6 -42,-3.0 -2,-0.4 2,-0.6 -0.894 8.4-158.7-104.7 135.0 -18.3 41.9 14.1 76 77 A V E +dG 33 56A 0 -20,-2.9 -20,-2.1 -2,-0.4 -42,-0.2 -0.937 34.7 120.4-119.7 112.7 -16.8 45.2 14.9 77 78 A G S S- 0 0 3 -44,-1.9 2,-1.4 -2,-0.6 -42,-0.4 -0.756 72.4 -58.6-149.0-164.6 -18.5 47.4 17.3 78 79 A P S S+ 0 0 86 0, 0.0 -44,-0.1 0, 0.0 -24,-0.1 -0.326 70.6 152.0 -85.5 55.2 -18.3 49.3 20.6 79 80 A T - 0 0 20 -2,-1.4 -44,-0.1 -46,-0.2 -2,-0.0 -0.657 49.4-137.7 -88.2 139.3 -17.6 46.3 22.8 80 81 A P S S+ 0 0 127 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.413 88.7 25.0 -74.8 3.8 -15.6 46.7 26.0 81 82 A A S S- 0 0 38 -49,-0.0 2,-0.4 2,-0.0 -59,-0.1 -0.961 84.8-106.3-164.8 149.1 -13.7 43.5 25.2 82 83 A N - 0 0 14 -61,-0.4 -59,-2.5 -2,-0.3 2,-0.5 -0.655 41.3-162.1 -79.3 129.9 -12.6 41.4 22.2 83 84 A I E -cE 23 32A 21 -51,-3.1 -51,-1.5 -2,-0.4 2,-0.8 -0.961 14.4-157.4-120.7 126.0 -14.8 38.3 22.2 84 85 A I E -c 24 0A 0 -61,-3.1 -59,-2.5 -2,-0.5 -56,-0.2 -0.882 26.9-167.4-101.9 110.6 -14.0 35.1 20.3 85 86 A G >> - 0 0 0 -2,-0.8 4,-2.4 -61,-0.1 3,-1.7 -0.272 36.4 -83.3 -93.3-177.3 -17.4 33.3 19.8 86 87 A R H 3> S+ 0 0 120 -58,-3.1 4,-2.4 -61,-0.3 5,-0.3 0.795 117.0 70.3 -56.5 -33.7 -18.4 29.9 18.8 87 88 A N H 34 S+ 0 0 42 -58,-1.6 -1,-0.3 1,-0.2 4,-0.2 0.838 116.3 26.3 -55.3 -30.5 -18.3 30.6 15.0 88 89 A L H <> S+ 0 0 0 -3,-1.7 4,-1.3 2,-0.1 3,-0.3 0.754 113.6 65.1-101.2 -28.9 -14.5 30.7 15.4 89 90 A L H ><>S+ 0 0 8 -4,-2.4 5,-2.3 1,-0.3 3,-0.7 0.927 101.1 52.1 -60.6 -41.5 -14.1 28.4 18.5 90 91 A T G ><5S+ 0 0 98 -4,-2.4 3,-1.0 1,-0.2 -1,-0.3 0.846 103.9 59.9 -63.5 -30.3 -15.4 25.5 16.5 91 92 A Q G 345S+ 0 0 95 -5,-0.3 -1,-0.2 -3,-0.3 -2,-0.2 0.816 106.0 45.3 -68.5 -27.5 -12.8 26.3 13.8 92 93 A I G <<5S- 0 0 38 -4,-1.3 -1,-0.2 -3,-0.7 -2,-0.2 0.377 118.8-109.5 -95.4 7.2 -9.9 25.9 16.2 93 94 A G T < 5 + 0 0 59 -3,-1.0 2,-0.3 -4,-0.3 -3,-0.2 0.809 56.5 169.8 75.7 31.6 -11.3 22.6 17.6 94 95 A C < + 0 0 58 -5,-2.3 2,-0.3 -6,-0.2 -1,-0.2 -0.616 5.4 174.8 -82.1 135.2 -12.2 24.1 20.9 95 96 A T - 0 0 103 -2,-0.3 2,-0.4 2,-0.0 -5,-0.0 -0.918 28.7-126.2-135.2 157.9 -14.4 22.0 23.3 96 97 A L - 0 0 121 -2,-0.3 2,-0.4 -70,-0.0 0, 0.0 -0.836 30.6-173.0-100.0 143.3 -15.6 22.3 26.9 97 98 A N 0 0 130 -2,-0.4 -2,-0.0 0, 0.0 0, 0.0 -0.999 360.0 360.0-141.6 134.5 -14.8 19.4 29.2 98 99 A F 0 0 267 -2,-0.4 -2,-0.0 0, 0.0 0, 0.0 -0.954 360.0 360.0-159.1 360.0 -15.9 18.5 32.8