==== 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 1B6L . 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) . 9795.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 140 70.7 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 . 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 . 32 16.2 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 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 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,-1.4 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 164.2 -2.5 7.2 34.8 2 2 A Q E -A 198 0A 137 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.927 360.0-161.7-106.6 121.7 1.3 6.6 34.6 3 3 A I E -A 197 0A 36 194,-3.2 194,-2.3 -2,-0.5 2,-0.1 -0.924 4.2-152.5-114.5 123.2 2.2 3.4 32.7 4 4 A T E -A 196 0A 62 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.423 16.2-131.7 -82.5 167.1 5.6 1.7 33.0 5 5 A L S S+ 0 0 1 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.123 75.2 106.6-111.5 22.8 7.0 -0.4 30.1 6 6 A W S S+ 0 0 174 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.794 93.3 29.4 -68.3 -26.6 8.1 -3.6 31.9 7 7 A K S S- 0 0 154 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.802 111.7 -75.1-125.9 164.4 5.1 -5.2 30.3 8 8 A R - 0 0 97 -2,-0.3 2,-2.7 1,-0.1 119,-0.1 -0.421 46.1-119.6 -61.1 132.5 3.2 -4.5 27.1 9 9 A P + 0 0 5 0, 0.0 15,-2.4 0, 0.0 2,-0.4 -0.356 53.4 163.4 -74.5 63.7 1.1 -1.3 27.5 10 10 A L E +D 23 0B 71 -2,-2.7 2,-0.3 13,-0.2 13,-0.2 -0.719 9.0 173.1 -87.6 128.9 -2.1 -3.2 26.8 11 11 A V E -D 22 0B 16 11,-2.9 11,-2.7 -2,-0.4 2,-0.4 -0.891 34.4-104.3-133.2 160.6 -5.4 -1.5 27.8 12 12 A T E -D 21 0B 68 -2,-0.3 55,-1.8 9,-0.2 2,-0.3 -0.712 38.3-175.4 -87.2 135.2 -9.1 -2.1 27.3 13 13 A I E -DE 20 66B 3 7,-3.3 7,-2.6 -2,-0.4 2,-0.5 -0.883 19.7-139.0-126.6 158.0 -10.9 -0.0 24.7 14 14 A R E +DE 19 65B 124 51,-1.9 51,-2.3 -2,-0.3 2,-0.4 -0.990 30.1 162.5-120.8 120.8 -14.5 0.3 23.7 15 15 A I E > +DE 18 64B 1 3,-2.8 3,-1.5 -2,-0.5 49,-0.1 -0.992 68.0 0.6-141.6 129.5 -15.3 0.6 20.0 16 16 A G T 3 S- 0 0 57 47,-0.6 3,-0.1 -2,-0.4 48,-0.1 0.744 129.4 -60.8 66.1 24.5 -18.6 -0.1 18.3 17 17 A G T 3 S+ 0 0 70 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.597 117.9 111.7 77.5 12.7 -20.1 -0.9 21.7 18 18 A Q E < -D 15 0B 101 -3,-1.5 -3,-2.8 2,-0.0 2,-0.3 -0.955 65.0-129.8-123.7 136.9 -17.6 -3.7 22.0 19 19 A L E +D 14 0B 120 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.643 34.3 164.7 -86.0 140.2 -14.7 -4.1 24.4 20 20 A K E -D 13 0B 31 -7,-2.6 -7,-3.3 -2,-0.3 2,-0.4 -0.956 35.9-111.9-148.1 162.4 -11.3 -5.0 23.1 21 21 A E E +D 12 0B 102 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.818 38.4 176.5 -98.5 140.2 -7.6 -5.1 24.2 22 22 A A E -D 11 0B 0 -11,-2.7 -11,-2.9 -2,-0.4 2,-0.4 -0.995 28.6-120.0-147.2 151.9 -5.2 -2.7 22.5 23 23 A L E -Df 10 84B 3 60,-3.2 62,-3.3 -2,-0.3 2,-1.0 -0.755 23.0-129.7 -93.8 127.2 -1.5 -1.7 22.6 24 24 A L E - f 0 85B 0 -15,-2.4 2,-0.7 -2,-0.4 62,-0.1 -0.701 37.1-171.6 -75.8 106.9 -0.7 2.0 23.3 25 25 A D > + 0 0 15 60,-2.7 3,-1.5 -2,-1.0 62,-0.3 -0.807 27.5 175.5-113.8 97.4 1.8 2.4 20.4 26 26 A T T 3 S+ 0 0 0 -2,-0.7 -1,-0.1 1,-0.3 98,-0.1 0.711 84.4 61.5 -71.4 -16.2 3.8 5.6 20.2 27 27 A G T 3 S+ 0 0 21 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.357 89.6 84.6 -89.7 5.2 5.6 4.1 17.2 28 28 A A < - 0 0 13 -3,-1.5 59,-3.0 57,-0.2 60,-0.2 -0.936 58.2-163.1-111.6 127.1 2.4 3.9 15.1 29 29 A D S S+ 0 0 51 -2,-0.5 59,-1.3 57,-0.2 2,-0.2 0.898 79.1 37.4 -70.3 -40.1 1.1 6.9 13.2 30 30 A D S S- 0 0 67 57,-0.2 2,-0.6 56,-0.1 57,-0.2 -0.648 82.9-112.3-112.8 168.9 -2.3 5.3 12.9 31 31 A T - 0 0 1 43,-0.4 45,-2.9 -2,-0.2 2,-0.5 -0.875 33.8-172.1-101.9 119.8 -4.7 3.1 14.9 32 32 A V E -gH 76 84B 3 52,-1.1 52,-2.8 -2,-0.6 2,-0.3 -0.973 1.1-171.1-121.3 122.1 -5.1 -0.4 13.4 33 33 A I E -g 77 0B 1 43,-3.3 45,-2.4 -2,-0.5 3,-0.2 -0.846 31.2-100.0-112.8 146.9 -7.7 -2.8 14.8 34 34 A E - 0 0 80 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.252 63.7 -68.3 -59.7 151.2 -8.1 -6.5 13.9 35 35 A E S S+ 0 0 151 43,-0.4 2,-0.3 45,-0.1 -1,-0.2 -0.145 77.8 139.8 -48.1 122.5 -10.8 -7.4 11.4 36 36 A M - 0 0 26 -3,-0.2 2,-0.7 2,-0.0 -3,-0.1 -0.955 56.6 -85.7-156.6 170.4 -14.2 -6.7 12.9 37 37 A N + 0 0 152 -2,-0.3 -2,-0.0 -21,-0.0 0, 0.0 -0.767 45.1 176.0 -92.0 110.4 -17.6 -5.2 11.9 38 38 A L - 0 0 14 -2,-0.7 39,-0.0 2,-0.1 -2,-0.0 -0.923 28.5-118.2-114.8 139.4 -17.8 -1.5 12.3 39 39 A P S S+ 0 0 95 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.275 72.5 38.1 -70.5 160.1 -20.8 0.6 11.3 40 40 A G S S- 0 0 65 19,-0.1 2,-0.1 2,-0.0 -2,-0.1 -0.182 95.0 -48.0 91.7 175.0 -20.6 3.3 8.6 41 41 A K - 0 0 94 19,-0.1 19,-0.4 -2,-0.1 2,-0.3 -0.449 49.0-162.5 -85.2 157.4 -18.8 3.5 5.3 42 42 A W - 0 0 111 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.977 9.8-146.0-139.8 152.5 -15.1 2.7 4.7 43 43 A K E -I 58 0B 52 15,-1.7 15,-2.8 -2,-0.3 13,-0.1 -0.944 31.3-107.8-119.6 137.6 -12.5 3.4 2.0 44 44 A P E +I 57 0B 104 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.344 47.1 168.1 -62.8 144.9 -9.7 0.9 1.0 45 45 A K E -I 56 0B 25 11,-2.2 11,-3.4 2,-0.0 2,-0.4 -0.979 28.2-137.8-154.4 161.6 -6.2 1.9 2.1 46 46 A M E +I 55 0B 127 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.995 20.5 178.2-128.0 130.5 -2.7 0.5 2.4 47 47 A I E -I 54 0B 22 7,-1.8 7,-2.5 -2,-0.4 2,-0.3 -0.912 17.5-134.3-127.6 157.4 -0.3 1.1 5.4 48 48 A G E +I 53 0B 44 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.798 25.2 160.6-115.7 155.3 3.1 -0.2 6.1 49 49 A G E > -I 52 0B 28 3,-2.1 3,-0.9 -2,-0.3 102,-0.1 -0.628 60.1 -53.6-144.2-156.6 4.9 -1.7 9.1 50 50 A I T 3 S+ 0 0 33 1,-0.2 101,-0.2 -2,-0.2 3,-0.1 0.825 131.2 35.9 -63.1 -36.0 8.0 -3.8 9.8 51 51 A G T 3 S- 0 0 24 99,-2.1 2,-0.3 1,-0.3 -1,-0.2 0.233 122.3 -82.2-104.7 15.1 7.3 -6.6 7.3 52 52 A G E < -I 49 0B 30 -3,-0.9 -3,-2.1 98,-0.5 2,-0.3 -0.824 64.1 -30.2 125.5-165.3 5.7 -4.7 4.5 53 53 A F E -I 48 0B 149 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.693 45.6-172.0 -97.8 147.1 2.4 -3.2 3.4 54 54 A I E -I 47 0B 25 -7,-2.5 -7,-1.8 -2,-0.3 2,-0.4 -0.921 25.3-115.4-133.4 158.0 -1.1 -4.5 4.1 55 55 A K E +I 46 0B 166 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.831 39.4 174.6 -96.0 132.5 -4.6 -3.5 2.9 56 56 A V E -I 45 0B 8 -11,-3.4 -11,-2.2 -2,-0.4 2,-0.5 -0.853 33.6-114.0-133.2 167.5 -7.0 -2.1 5.5 57 57 A R E -IJ 44 77B 103 20,-2.8 20,-2.6 -2,-0.3 2,-0.6 -0.921 30.0-143.9-103.8 122.8 -10.5 -0.5 5.7 58 58 A Q E -IJ 43 76B 64 -15,-2.8 -15,-1.7 -2,-0.5 2,-0.5 -0.804 18.2-177.3 -94.3 118.6 -10.4 3.1 6.7 59 59 A Y E - J 0 75B 5 16,-2.3 16,-2.6 -2,-0.6 3,-0.3 -0.962 13.4-150.7-113.1 130.9 -13.3 4.3 8.9 60 60 A D E + 0 0 94 -2,-0.5 14,-0.1 -19,-0.4 13,-0.1 -0.619 66.3 13.5-102.0 162.0 -13.5 8.0 9.9 61 61 A Q E S+ 0 0 164 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.839 78.1 166.7 43.7 46.9 -14.8 9.8 13.0 62 62 A I E - J 0 73B 18 11,-2.5 11,-2.3 -3,-0.3 2,-0.3 -0.786 36.3-126.4 -94.1 125.9 -15.2 6.6 15.0 63 63 A P E + J 0 72B 86 0, 0.0 -47,-0.6 0, 0.0 2,-0.4 -0.577 32.8 179.6 -71.7 128.6 -15.8 7.0 18.7 64 64 A V E -EJ 15 71B 7 7,-3.6 7,-1.5 -2,-0.3 2,-0.6 -0.996 18.6-153.0-135.3 127.7 -13.2 5.1 20.7 65 65 A E E -EJ 14 70B 77 -51,-2.3 -51,-1.9 -2,-0.4 2,-0.6 -0.915 12.4-169.0-103.7 115.4 -13.0 5.0 24.5 66 66 A I E > S-EJ 13 69B 0 3,-3.2 3,-2.7 -2,-0.6 -53,-0.2 -0.926 72.0 -30.4-109.1 110.5 -9.4 4.3 25.8 67 67 A X T 3 S- 0 0 58 -55,-1.8 -1,-0.2 -2,-0.6 -54,-0.1 0.885 127.1 -46.5 49.7 43.4 -9.2 3.5 29.5 68 68 A G T 3 S+ 0 0 58 1,-0.2 2,-0.5 -56,-0.2 -1,-0.3 0.388 116.1 119.4 83.0 -5.0 -12.2 5.7 30.1 69 69 A H E < - J 0 66B 65 -3,-2.7 -3,-3.2 1,-0.0 -1,-0.2 -0.821 60.9-127.3 -99.7 132.7 -10.9 8.5 28.0 70 70 A K E + J 0 65B 79 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.522 32.1 164.9 -82.9 140.6 -12.9 9.6 24.9 71 71 A A E - 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