==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 17-JAN-99 1B6M . 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 . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9573.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 138 69.3 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 . 73 36.7 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 . 29 14.6 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 . 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 85 0, 0.0 198,-1.6 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 170.4 -2.5 6.9 34.9 2 2 A Q E -A 198 0A 133 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.939 360.0-161.7-108.7 118.2 1.3 6.3 34.6 3 3 A I E -A 197 0A 33 194,-3.1 194,-2.6 -2,-0.6 2,-0.1 -0.899 3.7-151.2-108.0 123.7 2.1 3.1 32.7 4 4 A T E -A 196 0A 60 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.446 15.2-131.5 -84.0 165.7 5.5 1.5 33.0 5 5 A L S S+ 0 0 1 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.110 75.4 106.4-109.9 24.3 7.0 -0.6 30.1 6 6 A W S S+ 0 0 175 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.783 93.8 28.6 -69.6 -26.9 8.1 -3.8 31.8 7 7 A K S S- 0 0 153 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.819 112.7 -76.4-125.2 164.0 5.1 -5.4 30.2 8 8 A R - 0 0 105 -2,-0.3 2,-2.4 1,-0.1 119,-0.1 -0.419 48.8-116.0 -61.7 134.8 3.4 -4.5 26.9 9 9 A P + 0 0 3 0, 0.0 15,-2.4 0, 0.0 2,-0.4 -0.451 53.5 164.7 -75.0 71.2 1.2 -1.4 27.5 10 10 A L E +D 23 0B 68 -2,-2.4 2,-0.3 13,-0.2 13,-0.2 -0.765 8.0 172.9 -93.0 134.4 -2.1 -3.2 26.8 11 11 A V E -D 22 0B 17 11,-2.6 11,-2.8 -2,-0.4 2,-0.4 -0.918 35.5-101.9-136.0 161.4 -5.4 -1.5 27.9 12 12 A T E -D 21 0B 78 -2,-0.3 55,-1.7 9,-0.2 2,-0.3 -0.724 40.1-177.1 -88.1 131.1 -9.1 -2.2 27.4 13 13 A I E -DE 20 66B 2 7,-3.3 7,-2.7 -2,-0.4 2,-0.5 -0.864 19.8-139.7-123.2 159.2 -10.8 -0.0 24.8 14 14 A R E +DE 19 65B 106 51,-1.9 51,-2.2 -2,-0.3 2,-0.4 -0.988 27.5 166.5-123.6 120.6 -14.4 0.2 23.7 15 15 A I E > -DE 18 64B 1 3,-2.9 3,-0.9 -2,-0.5 49,-0.1 -0.975 68.0 -2.8-139.4 122.4 -15.1 0.5 20.0 16 16 A G T 3 S- 0 0 52 47,-0.6 -1,-0.1 -2,-0.4 3,-0.1 0.849 129.7 -57.8 68.2 33.6 -18.5 0.0 18.2 17 17 A G T 3 S+ 0 0 64 1,-0.2 2,-0.4 -3,-0.0 -1,-0.2 0.548 117.8 113.1 73.2 9.1 -20.1 -0.9 21.5 18 18 A Q E < -D 15 0B 93 -3,-0.9 -3,-2.9 2,-0.0 2,-0.3 -0.932 63.2-132.0-119.8 136.0 -17.5 -3.8 21.9 19 19 A L E +D 14 0B 115 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.656 34.6 161.8 -85.5 137.5 -14.7 -4.2 24.4 20 20 A K E -D 13 0B 41 -7,-2.7 -7,-3.3 -2,-0.3 2,-0.4 -0.963 39.0-109.4-149.9 161.6 -11.2 -5.1 23.2 21 21 A E E -D 12 0B 116 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.810 39.0-178.9 -94.9 135.6 -7.5 -5.2 24.2 22 22 A A E -D 11 0B 0 -11,-2.8 -11,-2.6 -2,-0.4 2,-0.4 -0.977 25.4-124.0-138.5 150.7 -5.3 -2.7 22.5 23 23 A L E -Df 10 84B 4 60,-3.5 62,-3.1 -2,-0.3 2,-1.0 -0.789 20.7-131.6 -94.9 129.0 -1.6 -1.7 22.6 24 24 A L E - f 0 85B 0 -15,-2.4 2,-0.6 -2,-0.4 62,-0.1 -0.738 34.8-174.4 -80.8 107.6 -0.6 1.9 23.3 25 25 A D > + 0 0 0 60,-2.2 3,-1.1 -2,-1.0 62,-0.3 -0.867 25.9 177.7-116.1 103.8 1.9 2.4 20.5 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.2 98,-0.1 0.584 85.3 62.0 -76.6 -11.2 3.9 5.6 20.2 27 27 A G T 3 S+ 0 0 1 174,-0.2 2,-0.5 81,-0.1 -1,-0.2 0.541 89.0 85.1 -89.4 -8.4 5.7 4.3 17.2 28 28 A A < - 0 0 0 -3,-1.1 59,-3.2 173,-0.7 60,-0.2 -0.842 58.2-164.8 -99.1 125.3 2.5 4.0 15.2 29 29 A D S S+ 0 0 40 -2,-0.5 59,-1.2 57,-0.2 2,-0.2 0.878 78.1 35.8 -70.9 -38.9 1.2 7.1 13.4 30 30 A D S S- 0 0 57 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.687 84.5-109.3-115.7 168.5 -2.2 5.6 13.0 31 31 A T - 0 0 1 43,-0.5 45,-2.7 -2,-0.2 2,-0.5 -0.854 31.6-170.8 -99.1 120.0 -4.6 3.3 14.9 32 32 A V E -gH 76 84B 0 52,-1.3 52,-3.5 -2,-0.5 2,-0.3 -0.971 2.8-172.6-118.6 121.7 -5.0 -0.2 13.4 33 33 A I E -g 77 0B 1 43,-3.7 45,-2.4 -2,-0.5 3,-0.1 -0.825 29.1-101.5-111.9 150.4 -7.7 -2.6 14.7 34 34 A E - 0 0 66 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.137 62.1 -63.5 -63.2 164.3 -8.3 -6.3 13.9 35 35 A E S S+ 0 0 105 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.281 79.0 135.0 -54.7 125.2 -11.0 -7.3 11.4 36 36 A M - 0 0 21 -3,-0.1 2,-0.6 2,-0.0 -3,-0.1 -0.968 57.6 -92.5-164.8 163.9 -14.4 -6.4 12.7 37 37 A N + 0 0 148 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.793 41.3 179.1 -92.1 118.4 -17.7 -4.8 11.6 38 38 A L - 0 0 11 -2,-0.6 -2,-0.0 2,-0.1 39,-0.0 -0.960 29.7-112.4-119.9 136.5 -17.9 -1.0 12.2 39 39 A P S S+ 0 0 100 0, 0.0 2,-0.0 0, 0.0 -23,-0.0 -0.186 76.7 37.8 -61.2 158.4 -20.9 1.2 11.3 40 40 A G S S- 0 0 64 19,-0.1 -2,-0.1 2,-0.0 2,-0.1 -0.091 95.4 -50.4 89.1 170.8 -20.5 3.7 8.5 41 41 A K - 0 0 95 19,-0.0 19,-0.4 -2,-0.0 2,-0.3 -0.340 49.1-158.9 -79.3 161.3 -18.7 3.8 5.2 42 42 A W - 0 0 117 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.975 7.6-144.8-141.0 153.8 -15.1 2.9 4.6 43 43 A K E -I 58 0B 47 15,-1.6 15,-2.9 -2,-0.3 2,-0.1 -0.951 28.8-109.6-121.5 138.3 -12.4 3.6 2.0 44 44 A P E +I 57 0B 104 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.411 46.8 168.8 -64.7 140.4 -9.7 1.1 0.9 45 45 A K E -I 56 0B 87 11,-2.3 11,-3.3 -2,-0.1 2,-0.4 -0.978 28.5-137.8-151.0 160.4 -6.2 2.1 2.0 46 46 A M E +I 55 0B 113 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.989 21.4 175.4-127.0 126.8 -2.6 0.8 2.3 47 47 A I E -I 54 0B 11 7,-1.7 7,-2.7 -2,-0.4 2,-0.4 -0.907 13.5-149.0-125.8 155.2 -0.3 1.3 5.2 48 48 A G E +I 53 0B 21 -2,-0.3 5,-0.2 5,-0.3 2,-0.2 -0.954 20.4 157.7-131.2 147.6 3.2 -0.1 5.9 49 49 A G E > -I 52 0B 10 3,-2.1 3,-1.2 152,-0.6 100,-0.1 -0.471 61.6 -40.8-137.4-152.6 5.2 -1.1 8.9 50 50 A I T 3 S+ 0 0 15 151,-0.4 101,-0.1 1,-0.2 103,-0.1 0.894 132.6 31.9 -48.2 -56.7 8.2 -3.3 9.7 51 51 A G T 3 S- 0 0 21 99,-1.1 -1,-0.2 101,-0.4 2,-0.2 0.098 122.3 -80.1 -96.4 23.7 7.5 -6.3 7.5 52 52 A G E < -I 49 0B 27 -3,-1.2 -3,-2.1 98,-0.3 2,-0.3 -0.661 60.5 -36.6 119.5-173.6 5.7 -4.5 4.6 53 53 A F E -I 48 0B 149 -5,-0.2 2,-0.3 -2,-0.2 -5,-0.3 -0.691 44.2-171.9 -95.4 145.3 2.5 -3.0 3.4 54 54 A I E -I 47 0B 22 -7,-2.7 -7,-1.7 -2,-0.3 2,-0.5 -0.898 25.9-114.3-131.5 158.2 -1.0 -4.3 4.1 55 55 A K E +I 46 0B 160 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.829 40.0 176.8 -95.2 132.7 -4.5 -3.4 2.8 56 56 A V E -I 45 0B 6 -11,-3.3 -11,-2.3 -2,-0.5 2,-0.5 -0.863 32.0-117.3-132.2 164.5 -6.9 -1.8 5.4 57 57 A R E -IJ 44 77B 76 20,-2.7 20,-2.5 -2,-0.3 2,-0.6 -0.907 29.9-141.2-102.0 127.9 -10.4 -0.3 5.5 58 58 A Q E -IJ 43 76B 39 -15,-2.9 -15,-1.6 -2,-0.5 2,-0.5 -0.828 18.7-176.2 -98.1 117.0 -10.4 3.3 6.6 59 59 A Y E - J 0 75B 6 16,-2.6 16,-2.9 -2,-0.6 3,-0.4 -0.947 13.1-152.1-110.1 125.2 -13.2 4.4 8.9 60 60 A D E + 0 0 97 -2,-0.5 14,-0.2 -19,-0.4 13,-0.1 -0.648 66.5 11.3 -99.2 155.9 -13.4 8.1 9.8 61 61 A Q E S+ 0 0 160 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.819 77.8 166.2 49.4 43.9 -14.8 9.8 13.0 62 62 A I E - J 0 73B 18 11,-2.6 11,-2.1 -3,-0.4 2,-0.4 -0.733 35.9-127.2 -90.3 127.8 -15.1 6.6 15.0 63 63 A P E + J 0 72B 85 0, 0.0 -47,-0.6 0, 0.0 2,-0.4 -0.633 32.6 179.1 -75.9 127.7 -15.7 7.1 18.7 64 64 A V E -EJ 15 71B 5 7,-3.4 7,-1.3 -2,-0.4 2,-0.6 -0.999 19.0-150.9-132.9 131.2 -13.2 5.0 20.8 65 65 A E E -EJ 14 70B 75 -51,-2.2 -51,-1.9 -2,-0.4 2,-0.6 -0.915 11.8-170.1-105.0 118.4 -12.9 4.9 24.6 66 66 A I E > S-EJ 13 69B 0 3,-3.1 3,-2.0 -2,-0.6 -53,-0.2 -0.919 73.8 -29.3-111.6 106.1 -9.4 4.2 25.9 67 67 A X T 3 S- 0 0 58 -55,-1.7 -1,-0.2 -2,-0.6 -54,-0.1 0.882 126.7 -47.4 55.5 40.9 -9.2 3.5 29.6 68 68 A G T 3 S+ 0 0 55 1,-0.3 2,-0.5 -56,-0.2 -1,-0.3 0.313 115.5 119.5 85.7 -10.0 -12.3 5.6 30.2 69 69 A H E < - 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