==== 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 07-SEP-00 1FQX . COMPND 2 MOLECULE: PROTEASE RETROPEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR J.DOHNALEK,J.HASEK,J.DUSKOVA,H.PETROKOVA,M.HRADILEK,M.SOUCEK . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9800.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 144 72.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 7.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 72 36.2 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 . 38 19.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 6.0 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 . 3 6 3 0 0 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 1 0 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 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 84 0, 0.0 198,-2.2 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 160.7 -12.8 39.1 -7.6 2 2 A Q E -A 198 0A 132 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.898 360.0-165.5-104.5 116.0 -14.3 37.6 -10.7 3 3 A I E -A 197 0A 36 194,-3.6 194,-2.8 -2,-0.6 2,-0.1 -0.899 4.5-154.5-105.7 122.8 -12.1 34.8 -12.2 4 4 A T - 0 0 72 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.395 17.6-127.1 -84.6 171.3 -12.8 33.6 -15.7 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 -0.039 78.9 101.7-114.6 35.2 -11.8 30.1 -16.8 6 6 A W S S+ 0 0 182 2,-0.1 2,-0.3 1,-0.1 -1,-0.2 0.738 92.8 35.8 -83.7 -23.8 -9.8 30.5 -19.9 7 7 A Q S S- 0 0 161 -3,-0.3 -1,-0.1 3,-0.0 0, 0.0 -0.914 113.2 -83.0-123.1 149.8 -6.6 30.0 -17.9 8 8 A R - 0 0 134 -2,-0.3 2,-2.6 1,-0.2 119,-0.1 -0.330 49.8-114.2 -53.6 128.2 -6.4 27.6 -14.9 9 9 A P + 0 0 3 0, 0.0 15,-1.5 0, 0.0 2,-0.3 -0.378 50.3 173.7 -70.0 72.6 -7.8 29.6 -12.0 10 10 A L E -D 23 0B 95 -2,-2.6 2,-0.4 13,-0.2 13,-0.2 -0.618 7.8-174.0 -82.0 136.9 -4.5 29.8 -10.0 11 11 A V E -D 22 0B 7 11,-3.0 11,-4.1 -2,-0.3 2,-0.4 -0.990 25.4-117.1-136.6 141.8 -4.5 31.9 -6.9 12 12 A T - 0 0 76 -2,-0.4 55,-2.0 9,-0.3 2,-0.4 -0.640 34.3-173.9 -80.5 128.6 -1.6 32.8 -4.6 13 13 A I E -E 66 0B 1 -2,-0.4 7,-2.9 7,-0.4 2,-0.6 -0.938 20.1-148.4-124.7 145.3 -1.9 31.5 -1.1 14 14 A K E +EF 65 19B 101 51,-2.2 51,-1.2 -2,-0.4 2,-0.4 -0.931 32.8 158.3-114.5 106.8 0.2 32.2 2.0 15 15 A I E > +EF 64 18B 0 3,-1.4 3,-0.7 -2,-0.6 49,-0.1 -0.995 63.3 7.8-133.2 133.5 0.2 29.1 4.3 16 16 A G T 3 S- 0 0 43 47,-0.6 -1,-0.1 -2,-0.4 3,-0.1 0.692 128.4 -65.9 73.6 17.8 2.6 28.1 6.9 17 17 A G T 3 S+ 0 0 61 1,-0.3 2,-0.3 -3,-0.0 -1,-0.2 0.777 114.4 114.2 72.4 26.1 4.3 31.5 6.5 18 18 A Q E < -F 15 0B 62 -3,-0.7 -3,-1.4 0, 0.0 2,-0.6 -0.907 68.7-120.3-125.8 153.4 5.3 30.5 3.0 19 19 A L E +F 14 0B 129 -2,-0.3 -5,-0.2 -5,-0.2 2,-0.2 -0.854 43.6 155.8 -98.7 126.5 4.2 31.8 -0.4 20 20 A K - 0 0 43 -7,-2.9 -7,-0.4 -2,-0.6 2,-0.3 -0.524 35.3-128.0-127.3-163.6 2.5 29.2 -2.7 21 21 A E - 0 0 110 -9,-0.3 62,-0.4 -2,-0.2 2,-0.4 -0.937 26.4-166.2-154.8 127.4 0.1 29.2 -5.6 22 22 A A E -D 11 0B 0 -11,-4.1 -11,-3.0 -2,-0.3 2,-0.3 -0.935 21.4-122.6-129.8 150.1 -3.0 27.0 -5.7 23 23 A L E -Dg 10 84B 12 60,-2.5 62,-3.3 -2,-0.4 2,-1.1 -0.610 27.9-128.3 -81.6 140.4 -5.6 25.8 -8.1 24 24 A L E - g 0 85B 0 -15,-1.5 2,-0.6 -2,-0.3 62,-0.1 -0.779 33.5-173.9 -91.8 97.6 -9.2 26.7 -7.2 25 25 A D + 0 0 0 60,-1.7 3,-0.2 -2,-1.1 65,-0.2 -0.847 23.1 176.6-101.5 117.9 -10.8 23.3 -7.4 26 26 A T S S+ 0 0 0 -2,-0.6 98,-0.2 175,-0.2 -1,-0.1 0.574 86.3 59.0 -88.5 -12.7 -14.6 23.2 -7.0 27 27 A G S S+ 0 0 2 174,-0.2 2,-0.5 96,-0.1 -1,-0.2 0.523 88.4 92.7 -90.9 -7.3 -14.5 19.4 -7.7 28 28 A A - 0 0 0 173,-0.6 59,-2.5 57,-0.2 60,-0.1 -0.778 55.0-169.9 -91.3 123.6 -12.2 19.0 -4.7 29 29 A D S S+ 0 0 29 -2,-0.5 59,-1.2 57,-0.2 2,-0.2 0.923 77.0 39.8 -73.5 -45.3 -14.0 18.2 -1.5 30 30 A D S S- 0 0 42 57,-0.2 2,-0.7 56,-0.1 57,-0.2 -0.582 83.7-117.8-103.8 163.1 -10.7 18.8 0.4 31 31 A T E -h 75 0B 0 43,-0.6 45,-3.0 -2,-0.2 2,-0.5 -0.905 36.4-176.0-101.0 111.1 -7.8 21.2 0.2 32 32 A V E -hI 76 84B 0 52,-0.7 52,-2.3 -2,-0.7 2,-0.3 -0.952 2.6-169.8-116.9 118.3 -4.8 19.2 -0.6 33 33 A L E -h 77 0B 0 43,-3.1 45,-2.0 -2,-0.5 47,-0.2 -0.742 27.1-102.1-105.6 152.9 -1.4 20.9 -0.8 34 34 A E - 0 0 67 -2,-0.3 2,-0.2 43,-0.2 -1,-0.2 0.145 62.4 -59.9 -57.8-178.1 2.0 19.5 -2.0 35 35 A E S S+ 0 0 107 45,-0.2 2,-0.3 42,-0.1 -1,-0.2 -0.495 75.6 137.8 -71.9 135.8 4.7 18.3 0.4 36 36 A M - 0 0 19 -2,-0.2 2,-0.7 -3,-0.1 -20,-0.0 -0.978 57.3 -77.6-166.3 171.6 6.0 21.0 2.8 37 37 A S + 0 0 98 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.717 52.3 174.3 -84.0 112.4 7.0 21.8 6.3 38 38 A L - 0 0 19 -2,-0.7 2,-0.1 2,-0.1 -2,-0.0 -0.969 26.1-122.2-128.6 137.6 4.0 22.3 8.6 39 39 A P + 0 0 102 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.321 65.4 30.3 -71.5 150.9 3.6 22.9 12.4 40 40 A G S S- 0 0 64 -2,-0.1 2,-0.3 19,-0.1 -2,-0.1 -0.182 90.4 -53.8 95.8 172.0 1.6 20.6 14.7 41 41 A R - 0 0 250 -2,-0.1 19,-0.4 1,-0.0 2,-0.2 -0.679 56.7-171.2 -89.1 143.2 0.6 17.0 15.1 42 42 A W - 0 0 114 -2,-0.3 17,-0.2 17,-0.1 15,-0.0 -0.583 16.4-131.8-124.6-173.3 -1.2 15.3 12.2 43 43 A K E -J 58 0B 144 15,-1.4 15,-3.8 -2,-0.2 2,-0.3 -0.996 26.3-110.2-144.1 143.0 -3.0 12.1 11.1 44 44 A P E +J 57 0B 89 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.577 43.1 167.2 -78.1 134.7 -2.7 9.8 8.0 45 45 A K E -J 56 0B 71 11,-3.3 11,-1.8 -2,-0.3 2,-0.4 -0.825 27.6-135.1-138.2 174.9 -5.5 9.8 5.5 46 46 A M E -J 55 0B 111 9,-0.3 2,-0.3 -2,-0.3 9,-0.2 -0.983 19.0-178.0-140.5 125.8 -6.4 8.6 1.9 47 47 A I E -J 54 0B 6 7,-2.0 7,-2.7 -2,-0.4 2,-0.4 -0.859 11.6-148.0-120.5 154.9 -8.1 10.6 -0.8 48 48 A G E +J 53 0B 10 -2,-0.3 2,-0.3 5,-0.3 5,-0.2 -0.944 22.7 155.0-126.8 147.5 -9.2 9.6 -4.3 49 49 A G E > -J 52 0B 6 3,-1.6 3,-2.0 152,-0.7 2,-0.3 -0.810 63.6 -44.2-149.6-174.2 -9.5 11.5 -7.5 50 50 A I T 3 S+ 0 0 6 151,-0.5 102,-0.6 -2,-0.3 99,-0.4 -0.476 132.6 28.9 -63.1 120.6 -9.3 10.6 -11.2 51 51 A G B 3 S-L 151 0C 33 -2,-0.3 -1,-0.2 128,-0.3 2,-0.2 0.039 122.7 -61.3 119.2 -28.7 -6.4 8.2 -11.3 52 52 A G E < -J 49 0B 25 -3,-2.0 -3,-1.6 98,-0.6 2,-0.4 -0.840 60.3 -56.7 143.7 179.4 -6.4 6.7 -7.8 53 53 A F E -J 48 0B 158 -2,-0.2 2,-0.4 -5,-0.2 -5,-0.3 -0.809 42.0-159.5 -99.8 137.5 -6.2 7.2 -4.0 54 54 A I E -J 47 0B 19 -7,-2.7 -7,-2.0 -2,-0.4 2,-0.7 -0.921 20.4-122.5-118.9 142.4 -3.2 8.9 -2.4 55 55 A K E +J 46 0B 142 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.3 -0.731 41.1 177.4 -83.9 114.6 -2.0 8.6 1.2 56 56 A V E -J 45 0B 1 -11,-1.8 -11,-3.3 -2,-0.7 2,-0.5 -0.783 31.3-118.5-116.3 160.8 -1.9 12.2 2.6 57 57 A R E -JK 44 77B 48 20,-3.4 20,-3.3 -2,-0.3 2,-0.4 -0.867 32.4-141.3 -99.0 127.5 -1.1 13.7 6.0 58 58 A Q E -JK 43 76B 39 -15,-3.8 -15,-1.4 -2,-0.5 2,-0.4 -0.750 18.4-175.9 -98.9 139.5 -4.0 15.6 7.5 59 59 A Y E - K 0 75B 10 16,-1.7 16,-2.4 -2,-0.4 3,-0.2 -0.993 7.9-159.8-130.1 135.2 -3.8 18.9 9.5 60 60 A D E + 0 0 86 -2,-0.4 14,-0.2 -19,-0.4 13,-0.1 -0.529 66.2 27.1-107.7 175.9 -6.7 20.6 11.2 61 61 A Q E S+ 0 0 156 -2,-0.2 2,-0.5 11,-0.2 -1,-0.2 0.889 78.6 161.5 34.7 68.6 -7.2 24.2 12.4 62 62 A I E - K 0 73B 18 11,-2.4 11,-2.4 -3,-0.2 2,-0.2 -0.953 34.0-140.0-124.2 117.1 -4.8 25.7 9.8 63 63 A L E + K 0 72B 75 -2,-0.5 -47,-0.6 9,-0.3 2,-0.3 -0.505 29.1 168.8 -73.8 139.3 -4.8 29.4 8.9 64 64 A I E -EK 15 71B 0 7,-1.5 7,-1.8 -2,-0.2 2,-0.5 -0.953 26.4-141.8-146.8 154.6 -4.2 30.0 5.3 65 65 A E E -EK 14 70B 43 -51,-1.2 -51,-2.2 -2,-0.3 2,-0.5 -0.890 13.4-172.6-130.3 103.2 -4.6 33.2 3.2 66 66 A I E > S-EK 13 69B 0 3,-1.4 3,-2.6 -2,-0.5 -53,-0.2 -0.808 78.6 -23.7 -92.5 131.9 -6.0 32.9 -0.3 67 67 A C T 3 S- 0 0 65 -55,-2.0 -1,-0.2 -2,-0.5 -54,-0.1 0.806 129.6 -47.4 28.6 56.1 -5.8 36.1 -2.2 68 68 A G T 3 S+ 0 0 56 -3,-0.4 -1,-0.3 -56,-0.2 2,-0.2 0.037 113.2 115.5 84.9 -29.6 -5.7 38.1 1.0 69 69 A H E < - K 0 66B 74 -3,-2.6 -3,-1.4 -2,-0.1 2,-0.3 -0.540 57.1-139.7 -78.1 141.1 -8.6 36.4 2.8 70 70 A K E + K 0 65B 131 -5,-0.2 2,-0.3 -2,-0.2 -5,-0.2 -0.729 25.2 168.4-100.3 149.8 -7.9 34.4 5.9 71 71 A A E - K 0 64B 5 -7,-1.8 -7,-1.5 -2,-0.3 2,-0.8 -0.896 25.2-145.9-161.9 127.1 -9.5 31.0 6.7 72 72 A I E + K 0 63B 79 -2,-0.3 -9,-0.3 -9,-0.2 2,-0.2 -0.861 45.7 128.0-101.0 109.3 -8.7 28.4 9.4 73 73 A G E - K 0 62B 8 -11,-2.4 -11,-2.4 -2,-0.8 2,-0.5 -0.764 59.2 -67.3-143.6-169.5 -9.4 24.9 8.1 74 74 A T E - 0 0 50 -2,-0.2 -43,-0.6 -13,-0.2 2,-0.5 -0.763 43.8-165.4 -91.3 125.0 -8.1 21.4 7.6 75 75 A V E -hK 31 59B 0 -16,-2.4 -16,-1.7 -2,-0.5 2,-0.5 -0.951 9.8-148.3-118.3 130.1 -5.3 20.9 5.0 76 76 A L E -hK 32 58B 3 -45,-3.0 -43,-3.1 -2,-0.5 2,-0.5 -0.797 11.3-161.3 -95.4 129.9 -4.2 17.7 3.5 77 77 A V E +hK 33 57B 0 -20,-3.3 -20,-3.4 -2,-0.5 -43,-0.2 -0.945 34.6 113.0-115.3 120.6 -0.5 17.4 2.6 78 78 A G S S- 0 0 1 -45,-2.0 2,-2.7 -2,-0.5 -22,-0.2 -0.935 75.2 -50.4-164.3-173.6 0.6 14.7 0.2 79 79 A P + 0 0 91 0, 0.0 72,-0.3 0, 0.0 -45,-0.1 -0.243 69.3 154.0 -70.6 55.9 2.0 13.9 -3.3 80 80 A T - 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