==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 17-JAN-99 1B6P . COMPND 2 MOLECULE: RETROPEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR J.L.MARTIN,J.BEGUN,A.SCHINDELER,W.A.WICKRAMASINGHE, . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9675.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 138 69.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 15 7.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 74 37.4 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 . 28 14.1 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 1 3 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 0 5 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 84 0, 0.0 198,-1.2 0, 0.0 2,-0.7 0.000 360.0 360.0 360.0 144.3 -2.6 6.7 34.5 2 2 A Q E -A 198 0A 140 196,-0.2 2,-0.4 194,-0.0 196,-0.2 -0.933 360.0-162.5-104.5 111.1 1.2 6.4 34.5 3 3 A I E -A 197 0A 34 194,-3.0 194,-2.4 -2,-0.7 2,-0.2 -0.840 5.8-150.1-102.1 130.4 2.1 3.2 32.6 4 4 A T E -A 196 0A 61 -2,-0.4 3,-0.4 192,-0.2 192,-0.1 -0.588 15.2-132.2 -90.9 159.9 5.5 1.5 32.9 5 5 A L S S+ 0 0 2 190,-0.6 186,-0.2 -2,-0.2 185,-0.1 0.084 75.3 107.4-104.5 26.5 6.9 -0.5 29.9 6 6 A W S S+ 0 0 177 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.795 93.4 26.9 -69.4 -27.9 8.0 -3.7 31.8 7 7 A K S S- 0 0 151 -3,-0.4 0, 0.0 3,-0.0 0, 0.0 -0.830 113.5 -74.7-126.2 163.5 5.0 -5.4 30.1 8 8 A R - 0 0 117 -2,-0.3 2,-2.7 1,-0.1 119,-0.1 -0.409 50.4-114.8 -60.7 132.2 3.3 -4.5 26.8 9 9 A P + 0 0 3 0, 0.0 15,-2.5 0, 0.0 2,-0.4 -0.387 54.4 165.8 -71.0 69.9 1.2 -1.3 27.4 10 10 A L E +D 23 0B 86 -2,-2.7 2,-0.3 13,-0.2 13,-0.2 -0.714 7.7 172.3 -91.1 136.3 -2.1 -3.1 26.8 11 11 A V E -D 22 0B 15 11,-2.5 11,-3.0 -2,-0.4 2,-0.4 -0.926 34.8-104.0-138.1 161.4 -5.4 -1.4 27.8 12 12 A T E -D 21 0B 63 -2,-0.3 55,-1.7 9,-0.2 2,-0.3 -0.736 38.8-176.1 -90.3 133.9 -9.1 -2.1 27.3 13 13 A I E -DE 20 66B 2 7,-3.3 7,-2.7 -2,-0.4 2,-0.5 -0.884 19.5-140.4-126.2 157.9 -10.9 0.0 24.7 14 14 A R E +DE 19 65B 109 51,-1.8 51,-2.3 -2,-0.3 2,-0.3 -0.991 29.5 161.1-121.9 124.4 -14.6 0.2 23.6 15 15 A I E > +DE 18 64B 2 3,-2.8 3,-1.7 -2,-0.5 49,-0.1 -0.990 68.1 2.9-144.6 132.3 -15.3 0.6 19.9 16 16 A G T 3 S- 0 0 54 47,-0.5 3,-0.1 -2,-0.3 -1,-0.1 0.807 131.0 -60.4 62.5 27.9 -18.6 -0.0 18.1 17 17 A G T 3 S+ 0 0 64 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.585 117.3 109.6 75.9 11.0 -20.1 -0.9 21.4 18 18 A Q E < -D 15 0B 42 -3,-1.7 -3,-2.8 2,-0.0 2,-0.3 -0.929 65.2-127.8-122.9 144.6 -17.6 -3.7 22.0 19 19 A L E +D 14 0B 115 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.716 34.1 165.4 -90.5 138.7 -14.7 -4.1 24.4 20 20 A K E -D 13 0B 46 -7,-2.7 -7,-3.3 -2,-0.3 2,-0.4 -0.922 36.6-112.3-145.2 163.6 -11.2 -5.0 23.0 21 21 A E E -D 12 0B 106 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.845 38.6-176.1 -99.3 140.3 -7.6 -5.0 24.2 22 22 A A E -D 11 0B 0 -11,-3.0 -11,-2.5 -2,-0.4 2,-0.4 -0.999 25.2-124.3-143.6 146.3 -5.3 -2.6 22.5 23 23 A L E -Df 10 84B 6 60,-3.1 62,-3.0 -2,-0.3 2,-1.1 -0.732 21.3-133.2 -89.3 125.9 -1.6 -1.7 22.5 24 24 A L E - f 0 85B 0 -15,-2.5 2,-0.6 -2,-0.4 62,-0.1 -0.727 34.5-172.5 -79.9 104.3 -0.7 2.0 23.2 25 25 A D > + 0 0 15 60,-2.3 3,-1.0 -2,-1.1 62,-0.2 -0.878 25.9 178.2-110.9 106.9 1.8 2.4 20.4 26 26 A T T 3 S+ 0 0 0 -2,-0.6 98,-0.1 1,-0.2 -1,-0.1 0.605 84.7 61.8 -78.9 -13.7 3.9 5.6 20.2 27 27 A G T 3 S+ 0 0 23 81,-0.1 2,-0.5 96,-0.1 -1,-0.2 0.237 89.4 87.8 -94.6 12.5 5.7 4.3 17.1 28 28 A A < - 0 0 17 -3,-1.0 59,-2.9 57,-0.2 60,-0.2 -0.957 56.2-166.2-116.6 124.2 2.5 4.1 15.1 29 29 A D S S+ 0 0 50 -2,-0.5 59,-1.1 57,-0.2 2,-0.2 0.869 78.6 37.0 -70.7 -38.7 1.1 7.1 13.2 30 30 A D S S- 0 0 67 57,-0.1 2,-0.5 56,-0.1 57,-0.1 -0.677 82.4-112.7-114.9 168.9 -2.3 5.4 12.8 31 31 A T - 0 0 1 43,-0.5 45,-2.8 -2,-0.2 2,-0.5 -0.877 31.6-170.4-102.0 122.2 -4.7 3.3 14.8 32 32 A V E -gH 76 84B 7 52,-1.5 52,-3.3 -2,-0.5 2,-0.3 -0.973 1.1-170.2-121.1 119.8 -5.1 -0.2 13.3 33 33 A I E -g 77 0B 1 43,-3.4 45,-2.6 -2,-0.5 3,-0.2 -0.837 31.0-100.0-109.3 145.8 -7.8 -2.5 14.6 34 34 A E E -g 78 0B 68 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.214 63.5 -67.2 -59.6 150.7 -8.2 -6.3 13.8 35 35 A E S S+ 0 0 82 43,-0.7 2,-0.3 42,-0.1 -1,-0.2 -0.143 78.4 139.2 -45.3 121.9 -10.9 -7.2 11.2 36 36 A M - 0 0 38 -3,-0.2 2,-0.6 2,-0.0 -3,-0.1 -0.978 57.3 -88.8-161.1 163.5 -14.3 -6.3 12.5 37 37 A N + 0 0 148 -2,-0.3 -2,-0.0 -21,-0.0 0, 0.0 -0.722 43.2 179.8 -82.8 118.3 -17.7 -4.9 11.5 38 38 A L - 0 0 11 -2,-0.6 39,-0.0 2,-0.2 -2,-0.0 -0.989 28.9-119.9-122.1 126.1 -17.8 -1.1 12.1 39 39 A P S S+ 0 0 100 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.287 75.2 47.8 -61.0 148.8 -20.9 0.9 11.2 40 40 A G S S- 0 0 61 19,-0.1 -2,-0.2 2,-0.0 2,-0.0 -0.183 93.9 -56.7 104.8 162.2 -20.4 3.6 8.6 41 41 A K - 0 0 94 -2,-0.1 19,-0.4 19,-0.0 2,-0.3 -0.314 49.8-162.1 -74.1 158.8 -18.8 3.8 5.2 42 42 A W - 0 0 116 17,-0.1 17,-0.2 -2,-0.0 -2,-0.0 -0.985 10.4-146.3-144.0 152.5 -15.1 2.9 4.6 43 43 A K E -I 58 0B 46 15,-1.6 15,-3.4 -2,-0.3 2,-0.1 -0.920 30.3-107.8-119.3 143.7 -12.5 3.5 1.9 44 44 A P E +I 57 0B 107 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.466 46.4 170.7 -69.5 142.8 -9.7 1.1 0.9 45 45 A K E -I 56 0B 88 11,-2.3 11,-3.4 -2,-0.1 2,-0.4 -0.983 28.3-138.9-152.1 159.2 -6.2 2.1 2.1 46 46 A M E +I 55 0B 114 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.988 20.5 178.7-124.4 130.6 -2.6 0.8 2.3 47 47 A I E -I 54 0B 15 7,-1.7 7,-2.1 -2,-0.4 2,-0.2 -0.974 16.8-138.0-129.9 146.4 -0.3 1.3 5.3 48 48 A G E +I 53 0B 43 -2,-0.4 2,-0.2 5,-0.2 5,-0.2 -0.660 27.5 152.9-105.5 160.6 3.2 0.2 5.8 49 49 A G E > -I 52 0B 33 3,-1.5 3,-0.9 -2,-0.2 2,-0.3 -0.805 58.8 -43.8-156.6-164.8 5.0 -1.3 8.8 50 50 A I T 3 S+ 0 0 30 -2,-0.2 101,-1.1 1,-0.2 102,-0.8 -0.614 131.0 27.2 -74.7 132.4 7.9 -3.6 9.6 51 51 A G T 3 S- 0 0 35 -2,-0.3 2,-0.3 100,-0.2 -1,-0.2 -0.029 125.0 -82.6 102.6 -31.0 7.5 -6.5 7.2 52 52 A G E < -I 49 0B 23 -3,-0.9 -3,-1.5 100,-0.2 99,-0.5 -0.921 63.0 -27.1 138.7-163.4 5.7 -4.4 4.6 53 53 A F E -I 48 0B 145 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.706 44.2-173.7 -98.4 147.2 2.4 -3.0 3.4 54 54 A I E -I 47 0B 24 -7,-2.1 -7,-1.7 -2,-0.3 2,-0.4 -0.899 27.5-109.9-133.8 161.2 -1.1 -4.4 4.1 55 55 A K E +I 46 0B 165 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.812 40.2 177.0 -96.5 132.6 -4.6 -3.4 2.9 56 56 A V E -I 45 0B 8 -11,-3.4 -11,-2.3 -2,-0.4 2,-0.5 -0.865 32.4-118.4-132.7 162.9 -7.0 -1.8 5.4 57 57 A R E -IJ 44 77B 103 20,-2.8 20,-2.7 -2,-0.3 2,-0.7 -0.916 30.7-141.6-100.9 125.4 -10.5 -0.4 5.5 58 58 A Q E -IJ 43 76B 45 -15,-3.4 -15,-1.6 -2,-0.5 2,-0.5 -0.812 19.3-176.8 -96.2 114.2 -10.4 3.3 6.5 59 59 A Y E - J 0 75B 5 16,-2.5 16,-2.7 -2,-0.7 3,-0.3 -0.930 13.7-152.4-107.4 128.4 -13.2 4.4 8.9 60 60 A D E + 0 0 90 -2,-0.5 14,-0.2 -19,-0.4 13,-0.1 -0.667 65.2 11.2-103.2 157.2 -13.2 8.1 9.7 61 61 A Q E S+ 0 0 160 -2,-0.2 13,-0.2 1,-0.2 -1,-0.2 0.837 78.9 165.5 48.0 46.2 -14.6 10.0 12.8 62 62 A I E - J 0 73B 22 11,-3.3 11,-2.2 -3,-0.3 2,-0.3 -0.786 36.3-126.5 -94.0 126.8 -15.0 6.8 14.8 63 63 A P E + J 0 72B 85 0, 0.0 -47,-0.5 0, 0.0 2,-0.4 -0.588 31.8 179.8 -74.7 130.2 -15.6 7.2 18.6 64 64 A V E -EJ 15 71B 6 7,-3.8 7,-1.5 -2,-0.3 2,-0.7 -0.998 19.6-149.2-134.4 129.2 -13.1 5.2 20.7 65 65 A E E -EJ 14 70B 72 -51,-2.3 -51,-1.8 -2,-0.4 2,-0.7 -0.894 13.6-168.1-101.2 115.1 -12.9 5.0 24.5 66 66 A I E > S-EJ 13 69B 0 3,-3.6 3,-2.0 -2,-0.7 -53,-0.2 -0.902 72.3 -31.5-107.9 106.8 -9.4 4.4 25.7 67 67 A X T 3 S- 0 0 56 -55,-1.7 -1,-0.2 -2,-0.7 -54,-0.1 0.903 127.2 -45.4 52.0 44.4 -9.2 3.5 29.4 68 68 A G T 3 S+ 0 0 57 1,-0.2 2,-0.5 -56,-0.2 -1,-0.3 0.426 117.6 117.0 82.1 -2.8 -12.2 5.7 30.1 69 69 A H E < - 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