==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 30-SEP-04 1XL5 . COMPND 2 MOLECULE: PROTEASE RETROPEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR J.BOETTCHER,E.SPECKER,A.HEINE,G.KLEBE . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10049.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 121 61.1 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 . 69 34.8 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 . 18 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 7 3.5 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 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 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 4 1 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 79 0, 0.0 198,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 169.3 29.2 38.8 5.3 2 2 A Q E -A 198 0A 136 196,-0.2 2,-0.6 194,-0.0 196,-0.2 -0.983 360.0-156.4-109.4 124.1 29.2 36.5 2.3 3 3 A I E -A 197 0A 25 194,-3.3 194,-2.4 -2,-0.5 2,-0.1 -0.899 5.2-142.3-109.3 120.3 28.2 33.0 3.4 4 4 A T - 0 0 55 -2,-0.6 3,-0.2 192,-0.2 192,-0.1 -0.339 4.3-145.2 -68.0 156.1 29.2 30.1 1.3 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.1 -1,-0.1 0.192 74.8 101.7-113.5 15.6 26.8 27.1 0.8 6 6 A W S S+ 0 0 177 185,-0.1 2,-0.3 184,-0.1 -1,-0.1 0.849 95.6 26.5 -60.8 -30.0 29.4 24.4 0.7 7 7 A Q S S- 0 0 123 -3,-0.2 0, 0.0 3,-0.0 0, 0.0 -0.853 110.7 -74.5-124.2 161.6 28.3 23.8 4.3 8 8 A R - 0 0 132 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.398 50.2-119.5 -55.7 132.5 25.1 24.4 6.3 9 9 A P + 0 0 4 0, 0.0 15,-2.5 0, 0.0 2,-0.4 -0.486 47.4 168.8 -79.3 76.6 24.9 28.2 6.9 10 10 A L E +D 23 0B 67 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.708 5.8 175.3 -90.0 137.5 24.9 28.1 10.7 11 11 A V E -D 22 0B 17 11,-2.5 11,-2.9 -2,-0.4 2,-0.4 -0.936 33.0-103.1-137.3 160.4 25.4 31.4 12.6 12 12 A T E -D 21 0B 87 -2,-0.3 55,-2.0 9,-0.2 2,-0.3 -0.687 38.2-176.9 -83.9 132.3 25.3 32.6 16.1 13 13 A I E -DE 20 66B 2 7,-2.8 7,-2.4 -2,-0.4 2,-0.4 -0.869 16.9-142.8-121.6 163.4 22.2 34.4 17.3 14 14 A K E +DE 19 65B 100 51,-2.4 51,-1.9 -2,-0.3 2,-0.3 -0.995 28.8 155.9-128.3 126.4 21.4 36.1 20.5 15 15 A I E > +D 18 0B 2 3,-2.6 3,-2.7 -2,-0.4 49,-0.1 -0.977 67.0 2.1-149.4 135.7 17.9 36.0 22.0 16 16 A G T 3 S- 0 0 56 47,-0.4 3,-0.1 -2,-0.3 -1,-0.1 0.849 128.9 -62.6 58.9 32.2 16.6 36.4 25.5 17 17 A G T 3 S+ 0 0 58 1,-0.2 2,-0.4 -3,-0.0 -1,-0.3 0.427 114.4 119.5 72.4 -3.9 20.1 37.0 26.5 18 18 A Q E < -D 15 0B 80 -3,-2.7 -3,-2.6 0, 0.0 2,-0.5 -0.767 59.4-138.3 -95.9 140.7 21.0 33.5 25.3 19 19 A L E +D 14 0B 133 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.836 34.2 168.2 -92.8 131.1 23.6 32.8 22.5 20 20 A K E -D 13 0B 46 -7,-2.4 -7,-2.8 -2,-0.5 2,-0.4 -0.893 34.8-116.2-137.8 162.0 22.4 30.0 20.2 21 21 A E E +D 12 0B 124 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.868 37.9 176.0-102.1 139.4 23.3 28.4 16.9 22 22 A A E -D 11 0B 0 -11,-2.9 -11,-2.5 -2,-0.4 2,-0.4 -0.993 29.6-117.1-147.2 154.0 20.8 28.7 14.0 23 23 A L E -Df 10 84B 9 60,-3.1 62,-3.0 -2,-0.3 2,-0.8 -0.740 22.1-133.4 -90.9 126.9 20.4 27.9 10.3 24 24 A L E - f 0 85B 0 -15,-2.5 2,-0.6 -2,-0.4 62,-0.2 -0.711 35.4-174.8 -77.7 110.1 19.9 30.7 7.8 25 25 A D > - 0 0 14 60,-3.0 3,-1.8 -2,-0.8 62,-0.3 -0.819 28.1-180.0-122.7 98.4 17.0 29.2 5.9 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 99,-0.1 0.710 87.2 62.4 -68.1 -17.9 15.6 30.8 2.7 27 27 A G T 3 S+ 0 0 13 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.610 87.7 85.4 -78.2 -14.8 13.1 28.0 2.5 28 28 A A < - 0 0 17 -3,-1.8 59,-2.8 57,-0.2 60,-0.2 -0.789 60.5-160.9 -94.1 127.1 11.5 28.9 5.8 29 29 A D S S+ 0 0 61 -2,-0.5 59,-1.1 57,-0.2 2,-0.3 0.838 78.3 25.6 -69.4 -32.6 8.7 31.5 5.8 30 30 A D S S- 0 0 49 57,-0.2 2,-0.4 56,-0.1 57,-0.1 -0.857 84.3-102.4-133.4 163.8 9.2 32.0 9.6 31 31 A T E -g 75 0B 0 43,-0.5 45,-2.7 -2,-0.3 2,-0.4 -0.710 36.1-176.9 -87.1 130.5 11.7 31.7 12.3 32 32 A V E -gH 76 84B 5 52,-2.0 52,-2.6 -2,-0.4 2,-0.3 -0.986 1.8-172.9-137.6 128.8 11.4 28.6 14.7 33 33 A L E -g 77 0B 0 43,-3.0 45,-2.4 -2,-0.4 47,-0.3 -0.835 31.9 -95.8-115.8 152.4 13.5 27.8 17.7 34 34 A E S S- 0 0 90 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.201 72.6 -55.2 -54.4 159.0 13.8 24.8 20.0 35 35 A E S S+ 0 0 115 43,-0.3 2,-0.3 42,-0.1 -1,-0.2 -0.031 81.1 135.3 -48.0 128.7 11.8 25.0 23.3 36 36 A M - 0 0 16 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.950 53.6 -94.8-163.4 164.0 12.6 28.1 25.3 37 37 A S - 0 0 104 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.708 37.9-180.0 -87.3 142.9 10.9 30.9 27.3 38 38 A L - 0 0 17 -2,-0.3 2,-0.1 2,-0.1 -2,-0.0 -0.982 29.4-103.7-139.6 151.2 10.1 34.2 25.7 39 39 A P S S+ 0 0 94 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.342 72.0 9.0 -67.2 144.6 8.5 37.3 27.0 40 40 A G S S- 0 0 66 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.334 93.5 -17.8 99.9-168.2 4.9 38.2 26.3 41 41 A R - 0 0 234 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.362 55.4-178.5 -76.3 159.0 1.8 37.0 24.7 42 42 A W - 0 0 128 17,-0.2 17,-0.2 -2,-0.1 15,-0.0 -0.971 15.3-151.8-153.4 162.6 1.7 34.0 22.3 43 43 A K E -I 58 0B 114 15,-1.5 15,-3.4 -2,-0.3 2,-0.1 -0.978 29.4-104.8-137.9 148.8 -0.7 32.0 20.2 44 44 A P E +I 57 0B 81 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.370 41.2 171.9 -74.0 151.8 -0.7 28.4 19.0 45 45 A K E -I 56 0B 62 11,-2.1 11,-3.4 -2,-0.1 2,-0.4 -0.973 26.2-136.2-152.5 153.9 0.2 27.6 15.5 46 46 A M E -I 55 0B 108 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.969 21.3-178.0-112.5 132.4 1.0 24.5 13.4 47 47 A I E +I 54 0B 31 7,-2.7 7,-3.0 -2,-0.4 2,-0.3 -0.950 11.4 169.3-125.9 149.6 3.8 24.5 10.9 48 48 A G E +I 53 0B 37 -2,-0.4 2,-0.3 5,-0.3 5,-0.3 -0.912 17.1 130.4-153.2 179.6 4.7 21.6 8.7 49 49 A G E > +I 52 0B 22 3,-2.2 3,-2.7 -2,-0.3 2,-0.2 -0.880 67.4 22.3 166.3-137.4 6.7 20.2 5.8 50 50 A I T 3 S+ 0 0 26 -2,-0.3 101,-1.9 1,-0.3 102,-0.8 -0.398 132.4 14.0 -66.5 129.5 8.8 17.2 5.3 51 51 A G T 3 S- 0 0 35 100,-0.2 2,-0.3 -2,-0.2 -1,-0.3 0.426 123.5 -89.0 88.7 -0.4 7.7 14.6 7.8 52 52 A G E < -I 49 0B 26 -3,-2.7 -3,-2.2 100,-0.1 99,-0.3 -0.722 62.5 -31.2 107.5-154.0 4.6 16.5 8.7 53 53 A F E -I 48 0B 138 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.3 -0.745 35.8-163.1-117.1 156.3 3.6 19.1 11.2 54 54 A I E -I 47 0B 20 -7,-3.0 -7,-2.7 -2,-0.3 2,-0.4 -0.976 24.4-118.9-135.1 150.7 4.5 20.3 14.6 55 55 A K E +I 46 0B 138 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.732 37.6 177.2 -88.5 133.1 2.7 22.6 17.1 56 56 A V E -I 45 0B 2 -11,-3.4 -11,-2.1 -2,-0.4 2,-0.5 -0.858 31.1-119.0-131.1 165.1 4.5 25.8 18.0 57 57 A R E -IJ 44 77B 48 20,-2.4 20,-2.3 -2,-0.3 2,-0.7 -0.932 28.4-143.7-103.1 128.0 3.9 28.9 20.1 58 58 A Q E -IJ 43 76B 27 -15,-3.4 -15,-1.5 -2,-0.5 2,-0.4 -0.862 18.4-178.3-100.9 117.8 4.0 32.1 18.2 59 59 A Y E - J 0 75B 15 16,-2.6 16,-2.9 -2,-0.7 3,-0.3 -0.934 11.8-154.8-108.2 131.5 5.5 35.2 19.9 60 60 A D E + 0 0 74 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.1 -0.639 65.5 24.3-104.4 164.4 5.6 38.5 18.0 61 61 A Q E S+ 0 0 164 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.912 76.9 161.4 52.5 52.1 7.8 41.6 18.3 62 62 A I E - J 0 73B 13 11,-2.5 11,-2.0 -3,-0.3 2,-0.4 -0.869 36.7-129.5-104.1 132.2 10.8 39.7 19.7 63 63 A L E + J 0 72B 122 -2,-0.4 -47,-0.4 9,-0.2 2,-0.3 -0.651 33.5 172.1 -82.5 138.0 14.2 41.2 19.5 64 64 A I E - J 0 71B 4 7,-2.7 7,-2.9 -2,-0.4 2,-0.4 -0.984 25.4-145.0-144.3 150.8 16.9 39.1 18.1 65 65 A E E -EJ 14 70B 72 -51,-1.9 -51,-2.4 -2,-0.3 2,-0.5 -0.995 15.0-173.2-121.4 121.9 20.6 39.6 17.0 66 66 A I E > S-EJ 13 69B 0 3,-2.6 3,-2.1 -2,-0.4 -53,-0.2 -0.977 76.1 -24.2-121.7 112.3 21.8 37.6 14.0 67 67 A C T 3 S- 0 0 52 -55,-2.0 -1,-0.2 -2,-0.5 -54,-0.1 0.874 128.2 -50.3 51.4 39.9 25.5 37.9 13.3 68 68 A G T 3 S+ 0 0 59 1,-0.3 2,-0.6 -56,-0.2 -1,-0.3 0.581 112.8 123.8 78.4 3.5 25.5 41.2 15.2 69 69 A H E < - 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