==== 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 24-MAY-05 1ZSR . COMPND 2 MOLECULE: PROTEASE RETROPEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR T.SKALOVA,J.DOHNALEK,J.DUSKOVA,H.PETROKOVA,J.HASEK . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9709.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 130 65.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 75 37.7 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 . 22 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 6.5 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 4 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 1 4 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 72 0, 0.0 198,-2.2 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 173.8 -27.2 30.2 25.2 2 2 A Q E -A 198 0A 133 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.943 360.0-163.3-109.2 129.8 -25.0 30.9 28.2 3 3 A I E -A 197 0A 35 194,-3.3 194,-3.1 -2,-0.5 2,-0.2 -0.972 4.9-156.9-121.5 124.9 -23.7 27.8 29.9 4 4 A T - 0 0 69 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.463 20.1-128.5 -87.3 169.4 -22.3 27.8 33.5 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.106 75.2 108.3-114.4 24.0 -19.9 25.0 34.4 6 6 A W S S+ 0 0 160 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.801 92.9 30.6 -66.2 -28.3 -21.2 23.6 37.7 7 7 A Q S S- 0 0 152 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.824 112.0 -76.7-123.5 163.1 -22.2 20.6 35.6 8 8 A R - 0 0 112 -2,-0.3 2,-2.2 1,-0.1 119,-0.1 -0.381 48.6-116.0 -59.7 137.4 -20.6 19.1 32.5 9 9 A P + 0 0 2 0, 0.0 15,-2.5 0, 0.0 2,-0.4 -0.470 52.1 169.9 -79.1 71.1 -21.5 21.3 29.5 10 10 A L E +D 23 0B 82 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.712 5.6 175.0 -88.2 131.8 -23.5 18.5 27.7 11 11 A V E -D 22 0B 7 11,-2.9 11,-2.6 -2,-0.4 2,-0.4 -0.871 32.8-103.9-133.5 165.4 -25.6 19.3 24.7 12 12 A T E -D 21 0B 79 -2,-0.3 55,-2.7 9,-0.2 2,-0.3 -0.753 37.0-177.5 -91.5 133.7 -27.7 17.6 22.1 13 13 A I E -DE 20 66B 1 7,-3.1 7,-2.7 -2,-0.4 2,-0.5 -0.925 17.6-149.2-126.9 154.4 -26.2 17.1 18.7 14 14 A K E +DE 19 65B 103 51,-2.1 51,-2.5 -2,-0.3 2,-0.3 -0.996 28.6 159.4-123.4 124.1 -27.7 15.6 15.5 15 15 A I E > +DE 18 64B 2 3,-2.7 3,-1.8 -2,-0.5 49,-0.1 -0.982 62.6 0.7-148.1 132.7 -25.2 14.0 13.2 16 16 A G T 3 S- 0 0 43 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.830 129.2 -56.1 60.8 35.2 -25.8 11.4 10.5 17 17 A G T 3 S+ 0 0 68 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.276 117.8 109.1 81.4 -10.0 -29.5 11.3 11.0 18 18 A Q E < -D 15 0B 67 -3,-1.8 -3,-2.7 19,-0.1 2,-0.4 -0.762 63.8-132.3-108.6 149.8 -28.9 10.4 14.7 19 19 A L E +D 14 0B 131 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.786 35.7 159.6 -97.3 130.7 -29.4 12.2 18.0 20 20 A K E -D 13 0B 44 -7,-2.7 -7,-3.1 -2,-0.4 2,-0.4 -0.938 37.4-118.3-145.0 165.1 -26.6 12.1 20.6 21 21 A E E -D 12 0B 124 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.899 34.8-179.8-106.7 140.6 -25.3 14.0 23.6 22 22 A A E -D 11 0B 0 -11,-2.6 -11,-2.9 -2,-0.4 2,-0.4 -0.962 26.4-118.0-140.5 156.1 -21.8 15.6 23.4 23 23 A L E -Df 10 84B 2 60,-2.7 62,-2.7 -2,-0.3 2,-0.8 -0.800 22.2-130.3 -97.0 128.9 -19.5 17.6 25.7 24 24 A L E - f 0 85B 0 -15,-2.5 2,-0.6 -2,-0.4 62,-0.1 -0.718 33.4-173.1 -79.7 114.4 -18.5 21.2 24.7 25 25 A D > - 0 0 0 60,-2.5 3,-1.8 -2,-0.8 62,-0.3 -0.855 24.2-179.7-120.5 96.3 -14.7 20.9 25.2 26 26 A T T 3 S+ 0 0 0 -2,-0.6 98,-0.1 1,-0.3 -1,-0.1 0.661 86.2 62.1 -65.8 -16.2 -12.7 24.1 24.8 27 27 A G T 3 S+ 0 0 6 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.425 88.1 83.5 -89.9 -0.5 -9.6 22.0 25.5 28 28 A A < - 0 0 11 -3,-1.8 59,-2.8 57,-0.2 60,-0.1 -0.886 56.6-165.0-106.0 130.5 -10.0 19.8 22.4 29 29 A D S S+ 0 0 51 -2,-0.5 59,-1.4 57,-0.2 2,-0.2 0.879 78.5 42.3 -76.3 -38.0 -8.7 21.1 19.1 30 30 A D S S- 0 0 54 57,-0.2 2,-0.5 56,-0.1 57,-0.1 -0.522 83.2-115.2-104.9 168.6 -10.7 18.4 17.3 31 31 A T - 0 0 0 43,-0.4 45,-2.4 54,-0.2 2,-0.5 -0.926 33.7-173.5-105.2 122.7 -14.3 16.8 17.5 32 32 A V E -gH 76 84B 6 52,-1.8 52,-3.0 -2,-0.5 2,-0.3 -0.961 1.5-168.7-125.3 119.8 -14.1 13.2 18.5 33 33 A L E -g 77 0B 0 43,-3.5 45,-1.9 -2,-0.5 47,-0.3 -0.796 27.0-107.5-110.0 146.4 -17.2 11.0 18.5 34 34 A E - 0 0 68 -2,-0.3 -1,-0.1 1,-0.2 49,-0.0 -0.162 66.9 -60.4 -58.6 162.4 -17.8 7.5 19.9 35 35 A E S S+ 0 0 111 43,-0.3 2,-0.3 45,-0.2 -1,-0.2 -0.192 78.5 157.8 -49.7 125.4 -18.1 4.7 17.4 36 36 A M - 0 0 15 -3,-0.2 2,-0.9 2,-0.0 -3,-0.0 -0.981 49.5 -90.4-151.2 164.0 -21.1 5.5 15.2 37 37 A S + 0 0 92 -2,-0.3 -19,-0.1 -21,-0.1 -2,-0.0 -0.667 53.3 163.4 -80.1 103.7 -22.7 4.8 11.8 38 38 A L - 0 0 21 -2,-0.9 2,-0.2 2,-0.1 -2,-0.0 -0.967 28.9-131.7-125.3 137.9 -21.4 7.5 9.4 39 39 A P + 0 0 95 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.525 59.3 31.9 -89.2 158.0 -21.6 7.6 5.6 40 40 A G S S- 0 0 64 -2,-0.2 2,-0.2 19,-0.0 -2,-0.1 -0.410 90.4 -38.4 101.1-175.5 -18.8 8.3 3.2 41 41 A R - 0 0 231 -2,-0.1 19,-0.4 19,-0.1 2,-0.3 -0.602 51.4-170.9 -90.9 151.8 -15.0 8.0 3.0 42 42 A W - 0 0 118 -2,-0.2 17,-0.2 17,-0.1 34,-0.0 -0.988 15.1-138.0-142.8 150.7 -12.6 8.5 5.9 43 43 A K E -I 58 0B 137 15,-2.3 15,-3.6 -2,-0.3 2,-0.1 -0.794 29.2-110.1-107.9 148.1 -8.8 8.7 6.5 44 44 A P E +I 57 0B 95 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.375 43.2 168.0 -73.3 157.0 -6.9 7.1 9.4 45 45 A K E -I 56 0B 77 11,-1.4 11,-2.6 -2,-0.1 2,-0.4 -0.974 28.9-136.7-165.8 154.8 -5.4 9.3 12.1 46 46 A M E -I 55 0B 86 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.969 23.7-178.7-119.4 133.2 -3.9 9.2 15.5 47 47 A I E -I 54 0B 17 7,-2.5 7,-2.7 -2,-0.4 2,-0.3 -0.974 11.8-146.5-134.0 148.9 -4.8 11.7 18.3 48 48 A G E +I 53 0B 60 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.837 20.8 159.4-117.1 153.3 -3.6 12.2 21.9 49 49 A G E > -I 52 0B 13 3,-2.5 3,-0.5 101,-0.4 2,-0.5 -0.607 62.4 -52.0-142.3-157.6 -5.3 13.4 25.1 50 50 A I T 3 S+ 0 0 1 151,-0.8 102,-0.6 -2,-0.2 99,-0.3 -0.749 129.7 37.2 -85.2 133.8 -4.4 12.9 28.7 51 51 A G B 3 S-K 151 0C 28 -2,-0.5 2,-0.3 100,-0.3 102,-0.3 -0.171 122.3 -78.0 118.7 -42.5 -3.9 9.2 29.1 52 52 A G E < -I 49 0B 32 98,-0.8 -3,-2.5 -3,-0.5 2,-0.3 -0.998 65.9 -37.8 148.6-146.5 -2.3 8.5 25.7 53 53 A F E -I 48 0B 136 98,-0.3 2,-0.3 -2,-0.3 -5,-0.2 -0.897 37.3-165.9-123.3 147.4 -3.3 8.1 22.1 54 54 A I E -I 47 0B 19 -7,-2.7 -7,-2.5 -2,-0.3 2,-0.5 -0.929 22.1-125.6-126.5 154.6 -6.2 6.6 20.2 55 55 A K E +I 46 0B 133 -2,-0.3 2,-0.2 -9,-0.2 -9,-0.2 -0.833 37.9 171.1 -98.0 133.3 -6.6 5.7 16.6 56 56 A V E -I 45 0B 3 -11,-2.6 -11,-1.4 -2,-0.5 2,-0.5 -0.767 33.3-109.2-133.2 178.3 -9.7 7.2 15.0 57 57 A R E -IJ 44 77B 53 20,-2.1 20,-2.4 -2,-0.2 2,-0.6 -0.949 28.6-138.9-114.3 132.9 -11.2 7.6 11.5 58 58 A Q E -IJ 43 76B 37 -15,-3.6 -15,-2.3 -2,-0.5 2,-0.5 -0.830 19.8-179.5-101.6 119.7 -11.3 11.1 9.9 59 59 A Y E - J 0 75B 11 16,-2.5 16,-2.6 -2,-0.6 3,-0.3 -0.949 16.0-150.9-112.4 129.3 -14.4 12.3 8.0 60 60 A D E + 0 0 71 -2,-0.5 14,-0.2 -19,-0.4 13,-0.1 -0.569 66.6 12.6-102.2 164.2 -14.3 15.7 6.5 61 61 A Q E S+ 0 0 167 -2,-0.2 2,-0.3 1,-0.2 -1,-0.2 0.864 81.1 166.3 40.3 49.9 -17.0 18.3 5.7 62 62 A I E - J 0 73B 26 11,-2.6 11,-2.2 -3,-0.3 2,-0.4 -0.738 36.0-123.0 -92.4 141.1 -19.5 16.4 7.8 63 63 A L E + J 0 72B 102 -2,-0.3 -47,-0.6 9,-0.2 2,-0.4 -0.716 34.9 174.5 -87.0 130.6 -22.8 18.2 8.8 64 64 A I E -EJ 15 71B 0 7,-2.7 7,-1.6 -2,-0.4 2,-0.6 -0.998 23.1-149.0-138.8 138.6 -23.5 18.4 12.5 65 65 A E E -EJ 14 70B 54 -51,-2.5 -51,-2.1 -2,-0.4 2,-0.6 -0.947 16.3-169.9-110.2 115.8 -26.2 20.2 14.4 66 66 A I E > S-EJ 13 69B 0 3,-3.6 3,-2.4 -2,-0.6 -53,-0.2 -0.916 71.5 -31.3-113.3 110.1 -25.1 21.4 17.8 67 67 A X T 3 S- 0 0 71 -55,-2.7 -1,-0.2 -2,-0.6 -54,-0.1 0.861 127.3 -47.8 52.0 35.7 -27.8 22.7 20.1 68 68 A G T 3 S+ 0 0 56 -56,-0.3 2,-0.5 1,-0.3 -1,-0.3 0.275 116.5 112.3 91.9 -13.5 -29.6 23.9 17.0 69 69 A H E < - J 0 66B 68 -3,-2.4 -3,-3.6 24,-0.0 -1,-0.3 -0.840 59.8-140.0 -97.9 132.1 -26.7 25.6 15.3 70 70 A K E + J 0 65B 144 -2,-0.5 2,-0.3 -5,-0.3 -5,-0.2 -0.544 25.6 169.0 -88.5 153.1 -25.5 23.9 12.1 71 71 A A E - J 0 64B 5 -7,-1.6 -7,-2.7 -2,-0.2 2,-0.5 -0.973 22.9-146.4-159.3 149.7 -21.8 23.5 11.2 72 72 A I E + J 0 63B 91 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.993 45.1 107.5-124.4 127.0 -19.8 21.5 8.6 73 73 A G E - J 0 62B 12 -11,-2.2 -11,-2.6 -2,-0.5 2,-0.3 -0.972 65.6 -44.8-173.6-174.4 -16.4 20.3 9.5 74 74 A T E - 0 0 46 -2,-0.3 -43,-0.4 -13,-0.2 2,-0.4 -0.518 45.6-173.6 -74.6 134.1 -14.1 17.4 10.3 75 75 A V E - J 0 59B 0 -16,-2.6 -16,-2.5 -2,-0.3 2,-0.4 -0.975 11.4-148.1-128.2 139.4 -15.3 14.8 12.8 76 76 A L E -gJ 32 58B 1 -45,-2.4 -43,-3.5 -2,-0.4 2,-0.5 -0.896 7.9-158.4-109.8 141.1 -13.2 12.0 14.1 77 77 A V E +gJ 33 57B 0 -20,-2.4 -20,-2.1 -2,-0.4 -43,-0.2 -0.965 36.5 99.8-125.6 123.0 -14.6 8.6 15.1 78 78 A G S S- 0 0 3 -45,-1.9 2,-2.3 -2,-0.5 -43,-0.3 -0.919 76.6 -34.6-170.3-166.8 -12.9 6.2 17.4 79 79 A P S S+ 0 0 92 0, 0.0 72,-0.3 0, 0.0 -45,-0.1 -0.206 72.6 146.4 -67.6 44.8 -12.6 4.6 20.9 80 80 A T - 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