==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 02-JUL-07 2QHC . COMPND 2 MOLECULE: PROTEASE RETROPEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR J.BRYNDA,K.G.SASKOVA,M.KOZISEK,M.LEPSIK,L.MACHALA, . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9537.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 141 71.2 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 . 72 36.4 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 . 32 16.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 7.1 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 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 1 4 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 A P 0 0 78 0, 0.0 198,-1.6 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 150.6 8.6 62.8 2.0 2 2 A Q E -A 198 0A 129 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.859 360.0-163.5 -90.7 132.9 8.0 60.5 4.9 3 3 A I E -A 197 0A 34 194,-2.9 194,-3.2 -2,-0.5 2,-0.1 -0.970 2.6-155.4-122.1 115.2 4.6 61.0 6.4 4 4 A T E -A 196 0A 72 -2,-0.5 3,-0.4 192,-0.2 192,-0.1 -0.411 18.0-127.2 -83.0 168.8 3.7 59.7 9.9 5 5 A L S S+ 0 0 1 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.062 76.7 105.9-114.6 21.7 0.2 58.9 10.9 6 6 A W S S+ 0 0 174 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.799 93.2 33.2 -70.3 -28.6 -0.4 60.8 14.2 7 7 A Q S S- 0 0 154 -3,-0.4 0, 0.0 1,-0.0 0, 0.0 -0.831 111.7 -78.5-117.0 162.1 -2.5 63.2 12.1 8 8 A R - 0 0 113 -2,-0.3 2,-1.9 1,-0.1 119,-0.1 -0.408 50.9-117.0 -53.6 129.6 -4.7 62.6 9.1 9 9 A P + 0 0 4 0, 0.0 15,-3.0 0, 0.0 2,-0.5 -0.497 49.2 171.8 -78.3 77.1 -2.3 62.3 6.1 10 10 A L E -D 23 0B 76 -2,-1.9 2,-0.3 13,-0.2 13,-0.2 -0.749 7.6-178.3 -93.9 126.4 -3.6 65.3 4.2 11 11 A V E -D 22 0B 8 11,-3.2 11,-2.8 -2,-0.5 2,-0.6 -0.868 31.9-107.3-121.0 158.2 -1.7 66.5 1.1 12 12 A T E -D 21 0B 78 -2,-0.3 55,-2.0 9,-0.2 56,-0.3 -0.747 39.2-172.1 -85.2 119.7 -2.2 69.4 -1.3 13 13 A I E -DE 20 66B 1 7,-3.1 7,-2.1 -2,-0.6 2,-0.5 -0.738 16.6-149.9-104.9 156.0 -3.5 68.3 -4.7 14 14 A K E +DE 19 65B 99 51,-1.3 51,-2.0 -2,-0.3 2,-0.4 -0.955 27.7 163.1-126.1 114.6 -4.0 70.3 -7.9 15 15 A I E > -DE 18 64B 0 3,-2.5 3,-1.8 -2,-0.5 49,-0.1 -0.996 62.7 -4.3-133.4 132.6 -6.8 69.0 -10.1 16 16 A G T 3 S- 0 0 40 47,-0.6 -1,-0.1 -2,-0.4 3,-0.1 0.852 130.1 -53.2 56.8 40.5 -8.6 70.7 -12.9 17 17 A G T 3 S+ 0 0 67 1,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.508 119.7 107.5 73.7 7.2 -6.7 74.0 -12.4 18 18 A Q E < -D 15 0B 62 -3,-1.8 -3,-2.5 2,-0.0 2,-0.5 -0.863 65.1-128.4-124.3 153.9 -7.7 74.0 -8.7 19 19 A L E +D 14 0B 129 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.849 34.5 162.0-102.5 129.3 -6.1 73.4 -5.3 20 20 A K E -D 13 0B 47 -7,-2.1 -7,-3.1 -2,-0.5 2,-0.5 -0.924 36.5-119.4-136.1 161.6 -7.6 71.0 -2.8 21 21 A E E -D 12 0B 116 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.921 35.6-178.0-100.8 130.0 -6.6 69.0 0.3 22 22 A A E -D 11 0B 0 -11,-2.8 -11,-3.2 -2,-0.5 2,-0.4 -0.939 26.5-119.7-131.6 152.3 -6.9 65.2 0.0 23 23 A L E -Df 10 84B 9 60,-3.1 62,-2.7 -2,-0.3 2,-0.9 -0.706 24.3-127.7 -88.9 131.1 -6.3 62.3 2.3 24 24 A L E - f 0 85B 0 -15,-3.0 2,-0.7 -2,-0.4 62,-0.1 -0.699 35.3-168.1 -80.4 111.2 -3.6 59.8 1.3 25 25 A D > + 0 0 13 60,-2.3 3,-1.3 -2,-0.9 62,-0.2 -0.821 30.1 173.7-119.1 100.4 -5.6 56.6 1.6 26 26 A T T 3 S+ 0 0 0 -2,-0.7 -1,-0.2 1,-0.3 98,-0.1 0.717 86.7 60.9 -70.1 -21.6 -4.0 53.1 1.5 27 27 A G T 3 S+ 0 0 22 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.377 90.2 85.0 -88.2 3.4 -7.4 51.7 2.3 28 28 A A < - 0 0 15 -3,-1.3 59,-3.1 57,-0.2 60,-0.1 -0.928 55.5-166.5-110.3 128.0 -9.0 53.1 -0.9 29 29 A D S S+ 0 0 50 -2,-0.5 59,-1.2 57,-0.2 2,-0.3 0.870 79.8 35.3 -71.1 -40.8 -8.8 51.2 -4.2 30 30 A D S S- 0 0 61 57,-0.2 2,-0.5 56,-0.1 57,-0.1 -0.741 83.9-111.4-117.6 161.8 -10.0 54.3 -6.0 31 31 A T E -g 75 0B 0 43,-0.6 45,-2.5 -2,-0.3 2,-0.4 -0.814 34.0-173.6 -90.4 122.3 -9.6 58.1 -5.8 32 32 A V E -gH 76 84B 10 52,-1.7 52,-3.5 -2,-0.5 2,-0.3 -0.983 1.2-167.8-124.5 131.8 -12.8 59.9 -4.8 33 33 A L E -g 77 0B 0 43,-3.3 45,-2.1 -2,-0.4 47,-0.3 -0.876 25.5-104.9-121.8 145.3 -13.2 63.7 -4.7 34 34 A E - 0 0 75 -2,-0.3 -1,-0.1 1,-0.2 49,-0.0 -0.087 65.8 -61.8 -56.6 159.1 -15.8 66.0 -3.3 35 35 A E S S+ 0 0 117 43,-0.3 2,-0.3 45,-0.2 -1,-0.2 -0.246 79.8 152.2 -48.8 122.1 -18.3 67.7 -5.7 36 36 A M - 0 0 12 -3,-0.2 2,-0.9 2,-0.0 -3,-0.1 -0.982 51.5 -89.1-154.5 161.5 -16.1 69.9 -8.0 37 37 A S + 0 0 95 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.644 50.9 165.4 -79.6 101.8 -15.9 71.4 -11.5 38 38 A L - 0 0 21 -2,-0.9 2,-0.3 2,-0.1 -2,-0.0 -0.955 28.4-134.6-119.0 141.2 -14.2 68.9 -13.9 39 39 A P + 0 0 101 0, 0.0 2,-0.2 0, 0.0 -23,-0.0 -0.685 57.7 56.0 -90.4 145.2 -14.1 69.0 -17.7 40 40 A G S S- 0 0 60 -2,-0.3 2,-0.3 19,-0.0 -2,-0.1 -0.619 83.6 -59.3 131.6 172.3 -14.8 65.9 -19.8 41 41 A R - 0 0 97 -2,-0.2 19,-0.4 19,-0.1 2,-0.2 -0.675 54.7-163.1 -84.5 144.3 -17.2 63.1 -20.6 42 42 A W - 0 0 141 -2,-0.3 17,-0.2 17,-0.1 15,-0.1 -0.691 18.4-141.8-122.5 178.8 -18.2 60.8 -17.8 43 43 A K E -I 58 0B 48 15,-1.1 15,-2.5 -2,-0.2 2,-0.1 -0.983 30.2-116.2-138.9 126.7 -19.7 57.4 -16.9 44 44 A P E +I 57 0B 108 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.422 44.9 163.1 -65.7 140.6 -22.1 56.8 -13.9 45 45 A K E -I 56 0B 90 11,-2.0 11,-2.6 -2,-0.1 2,-0.5 -0.910 32.2-122.8-157.0 170.6 -20.7 54.4 -11.3 46 46 A M E -I 55 0B 117 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.951 15.5-165.4-136.6 107.4 -21.2 53.3 -7.7 47 47 A A E -I 54 0B 19 7,-2.0 7,-3.1 -2,-0.5 2,-0.6 -0.836 9.2-162.1 -99.1 131.5 -18.6 53.4 -4.9 48 48 A G E +I 53 0B 43 -2,-0.5 5,-0.2 5,-0.3 2,-0.1 -0.919 20.7 149.8-118.4 117.0 -19.3 51.5 -1.7 49 49 A G E > -I 52 0B 24 3,-1.7 3,-1.1 -2,-0.6 2,-0.3 -0.108 59.2 -31.8-109.2-149.7 -17.6 52.0 1.6 50 50 A I T 3 S+ 0 0 31 1,-0.2 101,-1.5 -2,-0.1 102,-0.7 -0.555 130.2 18.3 -67.1 130.9 -18.6 51.6 5.3 51 51 A G T 3 S- 0 0 34 -2,-0.3 2,-0.3 128,-0.3 102,-0.3 0.463 125.4 -65.9 84.9 -1.2 -22.3 52.4 5.8 52 52 A G E < -I 49 0B 21 -3,-1.1 -3,-1.7 100,-0.2 2,-0.3 -0.884 67.2 -34.9 131.6-153.7 -23.2 51.9 2.1 53 53 A F E -I 48 0B 153 98,-0.3 2,-0.4 -2,-0.3 -5,-0.3 -0.871 32.4-158.1-124.7 142.5 -22.9 53.2 -1.4 54 54 A I E -I 47 0B 17 -7,-3.1 -7,-2.0 -2,-0.3 2,-0.5 -0.954 22.5-124.5-120.3 142.2 -22.6 56.6 -3.2 55 55 A K E +I 46 0B 72 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.748 40.1 177.6 -85.7 124.2 -23.5 57.5 -6.8 56 56 A V E -I 45 0B 6 -11,-2.6 -11,-2.0 -2,-0.5 2,-0.5 -0.842 32.6-121.5-125.7 160.8 -20.4 59.1 -8.4 57 57 A R E -IJ 44 77B 51 20,-2.8 20,-2.5 -2,-0.3 2,-0.6 -0.918 31.1-143.1-100.6 123.4 -19.4 60.4 -11.9 58 58 A Q E -IJ 43 76B 37 -15,-2.5 -15,-1.1 -2,-0.5 2,-0.4 -0.789 17.4-174.9 -94.6 122.8 -16.4 58.6 -13.2 59 59 A Y E - J 0 75B 9 16,-2.5 16,-2.7 -2,-0.6 3,-0.4 -0.951 13.5-146.7-112.3 133.4 -13.6 60.5 -15.2 60 60 A D E S+ 0 0 90 -2,-0.4 14,-0.2 -19,-0.4 -19,-0.1 -0.760 72.2 10.8 -99.8 140.0 -10.7 58.6 -16.9 61 61 A Q E S+ 0 0 155 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.838 74.2 167.9 64.9 39.8 -7.2 60.0 -17.3 62 62 A I E - J 0 73B 25 11,-2.4 11,-2.0 -3,-0.4 2,-0.5 -0.687 33.8-128.3 -79.5 132.8 -7.4 63.1 -15.1 63 63 A L E + J 0 72B 88 -2,-0.4 -47,-0.6 9,-0.2 2,-0.4 -0.720 31.9 178.9 -80.1 122.1 -4.1 64.7 -14.4 64 64 A I E -EJ 15 71B 0 7,-2.8 7,-1.8 -2,-0.5 2,-0.7 -0.991 22.2-148.4-124.4 135.6 -3.5 65.3 -10.6 65 65 A E E -EJ 14 70B 63 -51,-2.0 -51,-1.3 -2,-0.4 2,-0.7 -0.897 17.4-169.5 -98.8 111.5 -0.5 66.8 -8.9 66 66 A I E > S-EJ 13 69B 0 3,-3.1 3,-2.5 -2,-0.7 -53,-0.2 -0.902 71.2 -29.5-107.7 115.9 -0.1 65.2 -5.5 67 67 A C T 3 S- 0 0 59 -55,-2.0 -1,-0.2 -2,-0.7 -54,-0.1 0.848 128.0 -45.6 44.8 46.3 2.4 67.0 -3.2 68 68 A G T 3 S+ 0 0 61 -56,-0.3 2,-0.4 1,-0.2 -1,-0.3 0.199 117.3 112.3 86.8 -13.6 4.4 68.1 -6.4 69 69 A H E < - 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