==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 17-JAN-99 1B6J . COMPND 2 MOLECULE: RETROPEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR J.L.MARTIN,J.BEGUN,A.SCHINDELER,W.A.WICKRAMASINGHE,D.ALEWOOD . 203 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9275.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 136 67.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 15 7.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 73 36.0 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 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 5.9 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 . 1 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 0 5 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 89 0, 0.0 198,-1.5 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 160.3 -2.5 6.8 34.9 2 2 A Q E -A 198 0A 133 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.948 360.0-159.8-112.3 126.0 1.3 6.2 34.5 3 3 A I E -A 197 0A 34 194,-3.0 194,-2.3 -2,-0.5 2,-0.1 -0.944 3.2-152.4-115.8 121.9 2.2 3.0 32.6 4 4 A T E -A 196 0A 76 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.448 17.3-130.2 -81.5 165.2 5.6 1.4 33.0 5 5 A L S S+ 0 0 2 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.130 75.5 106.2-110.1 24.7 7.0 -0.7 30.0 6 6 A W S S+ 0 0 175 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.801 92.9 30.5 -68.9 -28.9 8.1 -4.0 31.6 7 7 A Q S S- 0 0 159 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.850 111.8 -78.3-124.5 158.9 5.0 -5.5 30.0 8 8 A R - 0 0 93 -2,-0.3 2,-2.4 1,-0.1 119,-0.1 -0.365 48.6-115.8 -57.9 133.6 3.3 -4.6 26.7 9 9 A P + 0 0 3 0, 0.0 15,-2.5 0, 0.0 2,-0.4 -0.431 53.2 166.3 -73.7 68.2 1.1 -1.5 27.4 10 10 A L E +D 23 0B 75 -2,-2.4 2,-0.3 13,-0.2 13,-0.2 -0.715 7.3 173.9 -88.2 131.8 -2.2 -3.2 26.7 11 11 A V E -D 22 0B 14 11,-2.7 11,-2.8 -2,-0.4 2,-0.4 -0.907 34.5-103.1-134.0 161.8 -5.4 -1.5 27.7 12 12 A T E -D 21 0B 66 -2,-0.3 55,-1.8 9,-0.2 2,-0.3 -0.734 38.2-173.7 -87.9 133.2 -9.1 -2.1 27.3 13 13 A I E -DE 20 66B 2 7,-3.2 7,-2.6 -2,-0.4 2,-0.5 -0.863 17.2-140.7-123.2 156.6 -10.9 0.0 24.7 14 14 A R E +DE 19 65B 110 51,-2.0 51,-2.6 -2,-0.3 2,-0.3 -0.991 29.4 162.1-119.4 126.7 -14.5 0.3 23.8 15 15 A I E > -DE 18 64B 2 3,-2.5 3,-2.7 -2,-0.5 49,-0.1 -0.993 65.6 -3.5-148.3 135.0 -15.5 0.7 20.2 16 16 A G T 3 S- 0 0 58 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.674 129.1 -58.3 58.5 19.1 -18.8 0.1 18.3 17 17 A G T 3 S+ 0 0 56 1,-0.3 -1,-0.3 0, 0.0 2,-0.3 0.474 117.2 109.9 89.6 2.9 -20.2 -1.0 21.6 18 18 A Q E < -D 15 0B 121 -3,-2.7 -3,-2.5 2,-0.0 2,-0.4 -0.753 64.8-126.3-110.8 157.6 -17.7 -3.8 22.0 19 19 A L E +D 14 0B 115 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.881 34.7 167.0-103.8 134.3 -14.7 -4.3 24.4 20 20 A K E -D 13 0B 61 -7,-2.6 -7,-3.2 -2,-0.4 2,-0.5 -0.958 35.1-118.3-145.1 159.4 -11.2 -5.0 23.1 21 21 A E E +D 12 0B 100 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.868 37.4 176.3 -98.3 130.6 -7.5 -5.1 24.1 22 22 A A E -D 11 0B 0 -11,-2.8 -11,-2.7 -2,-0.5 2,-0.4 -0.993 28.7-121.4-140.4 146.5 -5.2 -2.7 22.3 23 23 A L E -Df 10 84B 2 60,-2.9 62,-3.2 -2,-0.3 2,-0.9 -0.686 22.9-128.3 -86.7 128.7 -1.6 -1.7 22.6 24 24 A L E - f 0 85B 0 -15,-2.5 2,-0.6 -2,-0.4 62,-0.1 -0.732 37.3-169.7 -77.3 110.8 -0.7 2.0 23.3 25 25 A D > + 0 0 0 60,-2.6 3,-1.5 -2,-0.9 62,-0.3 -0.816 28.5 175.0-117.3 96.8 1.7 2.4 20.4 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.702 84.4 60.9 -70.0 -18.1 3.9 5.6 20.2 27 27 A G T 3 S+ 0 0 2 175,-0.3 175,-1.6 81,-0.1 2,-0.5 0.318 90.5 84.4 -91.0 8.6 5.7 4.2 17.2 28 28 A A < - 0 0 0 -3,-1.5 59,-2.8 173,-0.3 60,-0.2 -0.945 57.8-163.6-114.5 128.7 2.5 4.0 15.1 29 29 A D S S+ 0 0 33 -2,-0.5 59,-1.2 57,-0.2 2,-0.2 0.880 78.6 38.0 -72.3 -38.9 1.1 7.0 13.2 30 30 A D S S- 0 0 52 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.606 82.4-112.2-112.0 170.7 -2.3 5.3 12.9 31 31 A T - 0 0 1 43,-0.4 45,-2.5 -2,-0.2 2,-0.4 -0.900 35.9-176.5-103.6 121.7 -4.8 3.2 14.8 32 32 A V E -gH 76 84B 0 52,-1.3 52,-2.8 -2,-0.5 2,-0.3 -0.987 3.2-173.6-127.9 123.4 -5.1 -0.3 13.3 33 33 A L E -g 77 0B 2 43,-3.3 45,-2.3 -2,-0.4 3,-0.2 -0.835 31.7-100.6-114.1 152.6 -7.5 -3.0 14.6 34 34 A E - 0 0 84 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.226 68.2 -58.7 -64.3 159.6 -7.9 -6.6 13.6 35 35 A E S S+ 0 0 103 43,-0.2 2,-0.3 42,-0.1 -1,-0.2 -0.129 78.7 140.4 -45.5 125.5 -10.8 -7.5 11.3 36 36 A M - 0 0 24 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.956 53.2 -98.3-162.3 158.3 -14.1 -6.4 12.8 37 37 A N - 0 0 140 -2,-0.3 -2,-0.0 -21,-0.0 0, 0.0 -0.754 39.0-179.1 -89.8 131.9 -17.4 -4.9 11.5 38 38 A L - 0 0 13 -2,-0.4 -2,-0.0 2,-0.2 39,-0.0 -0.989 29.5-110.2-131.3 139.2 -17.8 -1.2 12.1 39 39 A P S S+ 0 0 97 0, 0.0 2,-0.0 0, 0.0 -23,-0.0 -0.297 77.4 41.3 -65.1 151.1 -20.8 1.0 11.2 40 40 A G S S- 0 0 63 19,-0.1 -2,-0.2 2,-0.0 2,-0.1 -0.113 94.7 -53.3 98.7 164.4 -20.3 3.5 8.3 41 41 A K - 0 0 99 -2,-0.0 19,-0.5 19,-0.0 2,-0.3 -0.458 50.5-155.0 -77.6 147.3 -18.7 3.6 4.9 42 42 A W - 0 0 115 -2,-0.1 17,-0.2 17,-0.1 -2,-0.0 -0.923 5.0-146.4-125.5 151.2 -15.0 2.6 4.5 43 43 A K E -I 58 0B 46 15,-1.7 15,-2.9 -2,-0.3 2,-0.2 -0.912 27.7-110.6-116.0 140.5 -12.4 3.5 2.0 44 44 A P E +I 57 0B 106 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.521 46.6 168.3 -69.9 135.3 -9.6 1.1 0.9 45 45 A K E -I 56 0B 24 11,-2.4 11,-3.3 -2,-0.2 2,-0.4 -0.956 28.1-137.9-144.4 161.1 -6.1 2.2 2.1 46 46 A M E +I 55 0B 123 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.993 21.2 179.8-126.0 129.0 -2.6 0.9 2.3 47 47 A I E -I 54 0B 14 7,-1.7 7,-2.4 -2,-0.4 2,-0.3 -0.900 19.5-127.6-124.6 158.4 -0.3 1.3 5.3 48 48 A G E +I 53 0B 11 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.813 25.2 170.2-112.0 146.5 3.2 0.2 6.0 49 49 A G - 0 0 8 3,-3.1 3,-0.5 -2,-0.3 153,-0.2 -0.576 55.1 -72.5-130.8-164.6 4.7 -1.7 8.9 50 50 A I S S+ 0 0 6 151,-0.5 101,-0.2 153,-0.4 3,-0.1 0.858 131.0 40.9 -64.9 -35.6 8.0 -3.4 9.8 51 51 A G S S- 0 0 25 99,-2.1 2,-0.3 1,-0.3 100,-0.3 0.494 123.7 -85.4 -92.8 -5.1 7.4 -6.3 7.4 52 52 A G - 0 0 28 98,-0.8 -3,-3.1 -3,-0.5 2,-0.3 -0.941 63.8 -29.5 139.3-159.7 5.9 -4.4 4.5 53 53 A F E -I 48 0B 147 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.730 46.3-173.5-101.4 146.0 2.6 -2.9 3.3 54 54 A I E -I 47 0B 20 -7,-2.4 -7,-1.7 -2,-0.3 2,-0.4 -0.908 26.7-114.8-131.5 159.7 -0.9 -4.2 3.9 55 55 A K E +I 46 0B 160 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.827 39.6 177.4 -95.7 133.2 -4.4 -3.3 2.7 56 56 A V E -I 45 0B 7 -11,-3.3 -11,-2.4 -2,-0.4 2,-0.5 -0.839 31.5-116.5-131.2 167.4 -6.8 -1.9 5.3 57 57 A R E -IJ 44 77B 87 20,-2.5 20,-2.3 -2,-0.3 2,-0.6 -0.939 30.5-142.0-106.1 125.9 -10.3 -0.5 5.5 58 58 A Q E -IJ 43 76B 59 -15,-2.9 -15,-1.7 -2,-0.5 2,-0.5 -0.826 17.8-176.0 -97.6 119.7 -10.5 3.1 6.6 59 59 A Y E - J 0 75B 8 16,-2.7 16,-3.0 -2,-0.6 3,-0.3 -0.947 13.8-151.8-112.5 126.2 -13.3 4.3 8.9 60 60 A D E + 0 0 89 -19,-0.5 14,-0.2 -2,-0.5 13,-0.1 -0.626 65.4 11.2 -99.9 158.8 -13.5 8.0 9.8 61 61 A Q E S+ 0 0 140 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.847 78.1 164.5 46.1 49.1 -14.8 9.8 12.8 62 62 A I E - J 0 73B 16 11,-2.8 11,-2.1 -3,-0.3 2,-0.2 -0.842 35.7-129.2 -98.6 122.8 -15.2 6.7 15.0 63 63 A P E + J 0 72B 82 0, 0.0 -47,-0.6 0, 0.0 2,-0.4 -0.529 30.4 179.3 -71.8 133.0 -15.6 7.1 18.7 64 64 A V E -EJ 15 71B 6 7,-3.2 7,-1.2 -2,-0.2 2,-0.7 -0.997 20.2-148.4-137.6 129.2 -13.2 5.0 20.8 65 65 A E E -EJ 14 70B 73 -51,-2.6 -51,-2.0 -2,-0.4 2,-0.7 -0.899 13.6-167.0-101.8 116.5 -13.0 5.0 24.6 66 66 A I E > S-EJ 13 69B 0 3,-3.2 3,-2.3 -2,-0.7 -53,-0.2 -0.898 72.7 -32.3-107.3 105.6 -9.5 4.3 25.8 67 67 A X T 3 S- 0 0 57 -55,-1.8 -1,-0.2 -2,-0.7 -54,-0.1 0.898 127.0 -45.2 52.6 43.0 -9.3 3.4 29.5 68 68 A G T 3 S+ 0 0 55 1,-0.2 2,-0.5 -56,-0.2 -1,-0.3 0.265 116.1 117.8 87.2 -13.5 -12.2 5.7 30.1 69 69 A H E < - J 0 66B 68 -3,-2.3 -3,-3.2 1,-0.0 -1,-0.2 -0.767 60.8-130.1 -93.8 129.8 -10.9 8.5 28.0 70 70 A K E + J 0 65B 81 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.494 31.4 164.6 -81.9 143.8 -12.9 9.6 24.9 71 71 A A E - J 0 64B 3 -7,-1.2 -7,-3.2 -2,-0.2 2,-0.4 -0.969 17.8-163.2-151.0 150.5 -11.5 10.0 21.4 72 72 A I E + J 0 63B 86 -2,-0.3 2,-0.3 -9,-0.3 -11,-0.1 -0.922 40.7 102.9-141.0 111.6 -13.1 10.2 18.0 73 73 A G E - 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