==== 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 16-JUN-07 2QAK . COMPND 2 MOLECULE: PROTEASE RETROPEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR P.REZACOVA,M.KOZISEK,K.SASKOVA,J.BRYNDA,J.KONVALINKA . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9559.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 130 65.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 6.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 71 35.9 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 . 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 . 13 6.6 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 3 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 0 PARALLEL BRIDGES PER LADDER . 2 2 3 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 85 0, 0.0 198,-1.4 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 132.6 8.6 62.7 2.2 2 2 A Q E -A 198 0A 135 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.947 360.0-166.1 -97.0 130.0 8.2 60.5 5.2 3 3 A I E -A 197 0A 32 194,-3.1 194,-2.6 -2,-0.5 2,-0.1 -0.986 4.1-155.4-115.6 122.9 4.7 60.9 6.6 4 4 A T - 0 0 70 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.438 18.9-126.8 -86.8 175.0 3.9 59.5 10.1 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.134 76.5 107.9-119.0 21.2 0.3 58.7 11.0 6 6 A W S S+ 0 0 167 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.804 93.8 23.6 -65.1 -34.1 -0.3 60.6 14.3 7 7 A Q S S- 0 0 154 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.855 111.9 -71.5-121.1 167.5 -2.5 62.9 12.3 8 8 A R - 0 0 118 -2,-0.3 2,-1.9 1,-0.1 119,-0.1 -0.320 47.6-119.3 -54.2 134.3 -4.4 62.4 9.0 9 9 A P + 0 0 3 0, 0.0 15,-2.5 0, 0.0 2,-0.3 -0.501 48.6 169.3 -81.0 73.2 -2.0 62.2 6.0 10 10 A L E +D 23 0B 82 -2,-1.9 2,-0.3 13,-0.2 13,-0.2 -0.632 7.8 179.3 -87.6 137.9 -3.5 65.2 4.1 11 11 A V E -D 22 0B 10 11,-2.6 11,-2.4 -2,-0.3 2,-0.4 -0.918 31.1-105.4-132.1 163.7 -1.6 66.5 1.1 12 12 A T E -D 21 0B 81 -2,-0.3 55,-2.5 9,-0.2 56,-0.3 -0.729 37.5-170.2 -88.8 136.1 -2.3 69.4 -1.3 13 13 A I E -DE 20 66B 1 7,-3.6 7,-2.2 -2,-0.4 2,-0.5 -0.898 17.3-150.8-121.4 153.4 -3.5 68.4 -4.8 14 14 A K E +DE 19 65B 99 51,-2.3 51,-2.1 -2,-0.3 2,-0.3 -0.989 29.8 156.4-119.8 122.9 -3.9 70.3 -8.0 15 15 A I E > -DE 18 64B 2 3,-2.3 3,-2.5 -2,-0.5 49,-0.1 -0.996 66.3 -0.3-145.5 137.3 -6.7 69.0 -10.3 16 16 A G T 3 S- 0 0 51 47,-0.5 3,-0.1 -2,-0.3 21,-0.1 0.793 129.3 -59.1 52.5 31.3 -8.7 70.7 -13.1 17 17 A G T 3 S+ 0 0 66 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.444 116.3 111.8 81.2 -0.7 -6.8 74.0 -12.3 18 18 A Q E < -D 15 0B 82 -3,-2.5 -3,-2.3 2,-0.0 2,-0.5 -0.812 62.8-132.8-109.6 148.7 -8.0 73.9 -8.6 19 19 A L E +D 14 0B 127 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.831 34.0 160.8 -99.3 134.3 -6.2 73.4 -5.4 20 20 A K E -D 13 0B 33 -7,-2.2 -7,-3.6 -2,-0.5 2,-0.4 -0.930 36.9-120.3-140.6 160.0 -7.6 70.9 -2.8 21 21 A E E -D 12 0B 120 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.861 35.3-178.5 -98.7 144.3 -6.5 68.9 0.2 22 22 A A E -D 11 0B 0 -11,-2.4 -11,-2.6 -2,-0.4 2,-0.5 -0.972 26.1-115.1-143.3 151.9 -6.9 65.1 -0.0 23 23 A L E -Df 10 84B 6 60,-2.8 62,-3.0 -2,-0.3 2,-0.6 -0.805 20.4-131.3 -93.2 127.1 -6.2 62.2 2.2 24 24 A L E - f 0 85B 0 -15,-2.5 2,-0.6 -2,-0.5 62,-0.1 -0.697 36.0-173.0 -72.6 116.0 -3.6 59.6 1.3 25 25 A D > - 0 0 17 60,-2.4 3,-1.8 -2,-0.6 62,-0.3 -0.854 26.4-179.9-130.3 91.6 -5.7 56.5 1.8 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 99,-0.1 0.737 87.0 60.5 -64.4 -20.9 -4.1 53.0 1.6 27 27 A G T 3 S+ 0 0 19 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.415 89.0 85.1 -86.2 1.0 -7.5 51.5 2.4 28 28 A A < - 0 0 16 -3,-1.8 59,-2.5 57,-0.2 60,-0.2 -0.921 56.8-165.5-105.3 125.0 -9.1 53.0 -0.8 29 29 A D S S+ 0 0 51 -2,-0.5 59,-1.2 57,-0.2 2,-0.2 0.841 78.4 38.7 -70.9 -30.1 -8.8 51.1 -4.1 30 30 A N S S- 0 0 57 57,-0.2 2,-0.5 56,-0.1 57,-0.1 -0.691 83.9-111.5-122.8 162.3 -9.9 54.3 -5.9 31 31 A T E -g 75 0B 0 43,-0.5 45,-3.1 -2,-0.2 2,-0.5 -0.846 33.9-171.7 -98.2 127.4 -9.6 58.1 -5.8 32 32 A V E -gH 76 84B 5 52,-1.8 52,-3.2 -2,-0.5 2,-0.4 -0.968 2.6-174.7-130.5 117.6 -12.7 59.9 -4.9 33 33 A L E -g 77 0B 0 43,-3.4 45,-2.9 -2,-0.5 3,-0.2 -0.860 29.7-104.7-109.6 147.8 -13.2 63.7 -5.0 34 34 A E - 0 0 76 -2,-0.4 -1,-0.1 43,-0.2 50,-0.0 -0.092 69.4 -52.6 -52.9 159.7 -16.0 66.0 -3.9 35 35 A E S S+ 0 0 119 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.129 78.3 141.4 -40.6 124.6 -18.2 67.4 -6.6 36 36 A M - 0 0 12 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.960 50.5-103.2-164.6 156.3 -16.3 69.2 -9.3 37 37 A S + 0 0 107 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.622 42.7 179.5 -87.6 144.8 -16.3 69.7 -13.2 38 38 A L - 0 0 18 -2,-0.3 24,-0.0 2,-0.2 -2,-0.0 -0.991 27.8 -94.7-152.4 149.4 -13.8 67.8 -15.2 39 39 A P S S+ 0 0 88 0, 0.0 -23,-0.0 0, 0.0 2,-0.0 -0.260 79.6 14.9 -71.7 153.6 -12.6 67.1 -18.9 40 40 A G S S- 0 0 67 19,-0.1 -2,-0.2 2,-0.0 2,-0.1 -0.108 96.0 -52.7 81.4 178.7 -13.9 64.3 -21.1 41 41 A R - 0 0 92 19,-0.0 19,-0.5 -2,-0.0 2,-0.3 -0.466 52.1-154.0 -86.0 163.3 -16.8 62.0 -20.8 42 42 A W - 0 0 125 -2,-0.1 17,-0.2 17,-0.1 15,-0.0 -0.844 7.0-137.4-130.5 168.0 -17.6 59.9 -17.7 43 43 A K E -I 58 0B 116 15,-1.4 15,-2.8 -2,-0.3 2,-0.1 -0.976 31.2-105.0-125.2 143.9 -19.4 56.7 -16.8 44 44 A P E -I 57 0B 111 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.422 43.1-179.9 -65.0 141.7 -21.7 56.1 -13.8 45 45 A K E -I 56 0B 78 11,-2.1 11,-3.3 -2,-0.1 2,-0.4 -0.993 22.5-147.3-141.9 145.9 -20.1 54.1 -11.0 46 46 A M E -I 55 0B 122 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.951 19.3-172.4-105.6 132.2 -21.3 52.8 -7.6 47 47 A I E -I 54 0B 17 7,-2.6 7,-3.0 -2,-0.4 2,-0.5 -0.984 10.4-146.5-125.6 144.7 -18.7 52.6 -4.8 48 48 A G E +I 53 0B 46 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.918 24.3 158.2-115.2 128.7 -19.1 51.0 -1.4 49 49 A G E > -I 52 0B 29 3,-2.7 3,-0.7 -2,-0.5 2,-0.4 -0.310 60.0 -49.4-114.2-157.5 -17.5 52.2 1.8 50 50 A I T 3 S+ 0 0 33 1,-0.2 101,-1.2 -2,-0.2 102,-0.9 -0.692 129.7 29.7 -74.5 133.5 -18.5 51.6 5.4 51 51 A G T 3 S- 0 0 36 -2,-0.4 2,-0.3 128,-0.3 102,-0.3 0.211 124.7 -74.6 98.8 -16.6 -22.1 52.6 5.8 52 52 A G E < -I 49 0B 25 -3,-0.7 -3,-2.7 100,-0.2 99,-0.4 -0.941 68.2 -29.3 131.8-149.2 -23.1 51.7 2.3 53 53 A F E -I 48 0B 148 -2,-0.3 2,-0.4 98,-0.3 -5,-0.2 -0.745 34.3-164.4-116.7 148.4 -22.8 52.9 -1.3 54 54 A I E -I 47 0B 18 -7,-3.0 -7,-2.6 -2,-0.3 2,-0.4 -0.983 22.3-124.1-128.6 151.8 -22.5 56.1 -3.2 55 55 A A E +I 46 0B 61 -2,-0.4 2,-0.2 -9,-0.2 -9,-0.2 -0.744 37.3 172.5 -88.5 136.2 -23.0 57.0 -6.9 56 56 A V E -I 45 0B 7 -11,-3.3 -11,-2.1 -2,-0.4 2,-0.5 -0.819 33.7-116.3-134.2 170.8 -20.1 58.7 -8.6 57 57 A R E -IJ 44 77B 47 20,-1.7 20,-2.2 -2,-0.2 2,-0.6 -0.972 28.8-143.2-111.7 127.8 -18.9 59.8 -12.0 58 58 A Q E -IJ 43 76B 24 -15,-2.8 -15,-1.4 -2,-0.5 2,-0.5 -0.837 17.3-175.5 -96.9 121.8 -15.8 58.0 -13.3 59 59 A Y E - J 0 75B 10 16,-2.3 16,-2.5 -2,-0.6 3,-0.3 -0.961 10.7-154.1-113.7 128.2 -13.3 60.1 -15.3 60 60 A D E + 0 0 81 -19,-0.5 14,-0.2 -2,-0.5 13,-0.1 -0.671 69.8 21.0-100.1 157.1 -10.3 58.3 -16.9 61 61 A Q E S+ 0 0 146 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.910 79.0 163.6 57.1 49.1 -6.9 59.8 -17.8 62 62 A I E - J 0 73B 5 11,-2.7 11,-2.1 -3,-0.3 2,-0.4 -0.851 35.6-128.0-100.6 131.4 -7.3 62.8 -15.4 63 63 A L E + J 0 72B 94 -2,-0.5 -47,-0.5 9,-0.2 2,-0.4 -0.638 31.7 176.6 -81.0 132.7 -4.1 64.7 -14.5 64 64 A I E -EJ 15 71B 0 7,-2.9 7,-2.5 -2,-0.4 2,-0.6 -0.987 23.6-152.2-138.1 139.6 -3.5 65.2 -10.9 65 65 A E E -EJ 14 70B 59 -51,-2.1 -51,-2.3 -2,-0.4 2,-0.5 -0.983 18.5-173.1-111.3 116.2 -0.6 66.8 -9.0 66 66 A I E > S-EJ 13 69B 0 3,-3.1 3,-2.4 -2,-0.6 -53,-0.2 -0.969 73.6 -24.8-115.2 119.3 -0.3 65.2 -5.6 67 67 A C T 3 S- 0 0 60 -55,-2.5 -1,-0.2 -2,-0.5 -54,-0.1 0.865 129.2 -51.0 42.0 39.9 2.2 66.9 -3.2 68 68 A G T 3 S+ 0 0 58 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.538 114.4 117.5 83.4 5.9 4.0 68.1 -6.4 69 69 A H E < - 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