==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 25-SEP-01 1K1T . COMPND 2 MOLECULE: PROTEASE RETROPEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR B.MAHALINGAM,P.BOROSS,Y.-F.WANG,J.M.LOUIS,C.FISCHER,J.TOZSER . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9848.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 128 64.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 6.5 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 . 21 10.6 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 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 2 3 0 0 2 1 3 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 95 0, 0.0 198,-2.1 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 170.2 13.8 13.9 29.6 2 2 A Q E -A 198 0A 126 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.992 360.0-161.8-120.1 127.9 17.3 14.1 28.2 3 3 A I E -A 197 0A 33 194,-2.9 194,-2.7 -2,-0.4 2,-0.1 -0.969 6.8-152.9-116.7 118.8 17.9 15.0 24.6 4 4 A T - 0 0 68 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.260 15.8-130.4 -80.7 171.8 21.3 14.2 23.1 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.153 72.9 110.7-120.9 19.1 22.6 16.3 20.1 6 6 A W S S+ 0 0 196 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.855 94.2 17.7 -58.7 -34.7 23.6 13.7 17.6 7 7 A K S S- 0 0 165 -3,-0.2 0, 0.0 1,-0.1 0, 0.0 -0.811 113.0 -64.9-128.9 171.7 20.7 14.9 15.5 8 8 A R - 0 0 138 -2,-0.3 2,-2.0 1,-0.1 119,-0.1 -0.352 51.6-119.2 -55.7 131.9 18.7 18.1 15.6 9 9 A P + 0 0 4 0, 0.0 15,-2.6 0, 0.0 2,-0.3 -0.486 48.3 168.6 -77.9 81.6 16.7 18.3 18.9 10 10 A L E +D 23 0B 89 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.740 6.3 174.4 -93.9 137.1 13.2 18.4 17.4 11 11 A V E -D 22 0B 16 11,-2.5 11,-2.7 -2,-0.3 2,-0.4 -0.916 35.5 -97.3-135.6 164.3 10.1 17.9 19.6 12 12 A T E -D 21 0B 64 -2,-0.3 55,-2.9 9,-0.2 56,-0.3 -0.679 40.8-174.6 -83.6 135.3 6.4 18.1 19.1 13 13 A I E -DE 20 66B 1 7,-3.1 7,-2.5 -2,-0.4 2,-0.4 -0.868 17.9-144.2-123.5 157.9 4.7 21.4 20.0 14 14 A K E +DE 19 65B 83 51,-2.1 51,-2.2 -2,-0.3 2,-0.3 -0.996 32.1 153.1-123.2 123.7 1.0 22.4 20.1 15 15 A I E > +DE 18 64B 1 3,-2.3 3,-2.0 -2,-0.4 49,-0.1 -0.982 65.2 2.5-150.7 137.7 0.2 26.0 19.2 16 16 A G T 3 S- 0 0 50 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.762 130.0 -58.6 59.2 25.9 -2.9 27.6 17.7 17 17 A G T 3 S+ 0 0 75 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.610 116.3 109.7 75.8 13.2 -4.6 24.2 17.9 18 18 A Q E < -D 15 0B 97 -3,-2.0 -3,-2.3 2,-0.0 2,-0.4 -0.941 64.1-132.8-123.2 145.5 -2.1 22.6 15.7 19 19 A L E +D 14 0B 123 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.791 36.0 164.6 -92.0 136.7 0.7 20.0 16.3 20 20 A K E -D 13 0B 25 -7,-2.5 -7,-3.1 -2,-0.4 2,-0.4 -0.955 37.1-114.8-140.6 163.9 4.1 20.9 14.8 21 21 A E E -D 12 0B 99 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.851 38.1-178.4 -99.3 138.5 7.7 19.9 15.1 22 22 A A E -D 11 0B 0 -11,-2.7 -11,-2.5 -2,-0.4 2,-0.5 -0.986 26.2-117.7-142.2 152.7 10.1 22.5 16.4 23 23 A L E -Df 10 84B 15 60,-2.8 62,-3.1 -2,-0.3 2,-0.7 -0.720 21.3-133.5 -91.7 124.9 13.8 22.8 17.1 24 24 A L E - f 0 85B 1 -15,-2.6 2,-0.6 -2,-0.5 62,-0.2 -0.702 32.8-173.5 -78.5 112.2 15.0 23.4 20.7 25 25 A D > + 0 0 2 60,-2.7 3,-1.9 -2,-0.7 62,-0.3 -0.861 26.6 179.9-122.6 96.5 17.5 26.3 20.1 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 99,-0.1 0.676 88.1 61.4 -68.6 -16.5 19.6 27.6 23.0 27 27 A G T 3 S+ 0 0 2 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.182 89.0 86.9 -90.4 12.1 21.1 30.0 20.5 28 28 A A < - 0 0 0 -3,-1.9 59,-3.1 57,-0.2 60,-0.2 -0.954 55.5-168.0-111.3 124.6 17.7 31.7 19.9 29 29 A D S S+ 0 0 29 172,-3.3 59,-1.2 -2,-0.5 2,-0.2 0.860 77.4 37.4 -70.2 -33.1 16.6 34.5 22.2 30 30 A D S S- 0 0 51 171,-0.5 2,-0.5 57,-0.2 57,-0.2 -0.588 83.4-111.6-119.7 166.9 13.0 34.2 20.8 31 31 A T - 0 0 0 43,-0.4 45,-2.7 -2,-0.2 2,-0.5 -0.911 31.6-170.4-104.0 125.9 10.6 31.6 19.6 32 32 A V E -gH 76 84B 0 52,-1.8 52,-3.1 -2,-0.5 2,-0.4 -0.979 0.9-167.9-126.5 123.3 9.9 31.7 15.8 33 33 A I E -g 77 0B 0 43,-3.1 45,-2.1 -2,-0.5 47,-0.2 -0.906 30.2-103.1-115.8 137.9 7.1 29.7 14.1 34 34 A E E -g 78 0B 80 -2,-0.4 49,-0.0 43,-0.2 -1,-0.0 -0.298 65.0 -64.3 -54.1 143.2 6.6 29.1 10.4 35 35 A E S S+ 0 0 105 43,-1.1 2,-0.3 45,-0.1 -1,-0.2 0.088 72.8 153.9 -34.2 119.7 3.8 31.1 8.8 36 36 A M - 0 0 17 -3,-0.2 2,-1.6 2,-0.1 -3,-0.1 -0.962 52.5-105.0-153.3 155.9 0.4 30.2 10.3 37 37 A S + 0 0 120 -2,-0.3 -2,-0.0 -21,-0.1 40,-0.0 -0.505 46.3 174.5 -89.2 67.7 -2.8 32.0 10.7 38 38 A L - 0 0 15 -2,-1.6 2,-0.1 1,-0.1 -2,-0.1 -0.527 28.8-119.1 -72.2 140.1 -2.8 32.8 14.4 39 39 A P + 0 0 109 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.345 62.2 27.4 -80.8 163.3 -5.7 35.0 15.5 40 40 A G S S- 0 0 62 -2,-0.1 2,-0.1 19,-0.0 -2,-0.0 -0.252 91.8 -24.6 93.6-176.9 -5.6 38.5 17.1 41 41 A R + 0 0 238 -2,-0.1 19,-0.3 19,-0.0 2,-0.3 -0.293 55.6 173.4 -75.4 158.7 -3.4 41.5 17.2 42 42 A W - 0 0 126 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.951 25.6-126.1-153.4 169.9 0.3 41.5 16.5 43 43 A K E -I 58 0B 130 15,-1.8 15,-3.1 -2,-0.3 2,-0.3 -0.988 25.8-120.5-126.6 131.7 3.3 43.9 16.1 44 44 A P E +I 57 0B 98 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.545 45.0 158.6 -73.9 131.3 5.7 43.9 13.0 45 45 A I E -I 56 0B 46 11,-2.5 11,-2.5 -2,-0.3 2,-0.4 -0.913 33.8-127.9-140.0 171.8 9.3 43.3 14.1 46 46 A M E -I 55 0B 111 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.995 19.0-159.8-125.9 137.3 12.5 42.1 12.4 47 47 A I E -I 54 0B 7 7,-2.1 7,-2.7 -2,-0.4 2,-0.2 -0.901 6.7-146.2-122.8 146.9 14.8 39.3 13.7 48 48 A G E +I 53 0B 2 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.690 31.6 126.4-111.1 155.3 18.3 38.6 13.0 49 49 A G E > -I 52 0B 5 3,-0.7 3,-0.9 -2,-0.2 2,-0.3 -0.834 67.8 -23.0-175.6-149.0 20.6 35.5 12.7 50 50 A I T 3 S+ 0 0 10 -2,-0.3 101,-2.3 1,-0.2 102,-0.9 -0.642 127.6 23.7 -81.8 136.2 23.0 34.1 10.2 51 51 A G T 3 S- 0 0 32 -2,-0.3 2,-0.3 100,-0.3 -1,-0.2 0.234 121.7 -76.6 100.2 -18.4 22.3 35.5 6.7 52 52 A G E < -I 49 0B 29 -3,-0.9 -3,-0.7 100,-0.2 2,-0.3 -0.811 67.1 -38.6 124.4-168.8 20.5 38.6 7.7 53 53 A F E -I 48 0B 105 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.667 39.4-162.0-100.1 154.2 17.1 39.7 9.0 54 54 A I E -I 47 0B 23 -7,-2.7 -7,-2.1 -2,-0.3 2,-0.4 -0.938 24.8-112.9-129.6 158.5 13.5 38.6 8.3 55 55 A K E +I 46 0B 159 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.769 40.8 171.3 -89.9 130.1 10.2 40.2 9.0 56 56 A V E -I 45 0B 7 -11,-2.5 -11,-2.5 -2,-0.4 2,-0.5 -0.924 34.3-117.6-135.0 163.0 7.9 38.5 11.5 57 57 A R E -IJ 44 77B 49 20,-2.9 20,-2.2 -2,-0.3 2,-0.6 -0.894 28.1-142.0 -99.1 123.4 4.7 39.2 13.4 58 58 A Q E -IJ 43 76B 44 -15,-3.1 -15,-1.8 -2,-0.5 2,-0.4 -0.819 18.7-173.8 -92.3 120.4 5.1 39.4 17.2 59 59 A Y E - J 0 75B 7 16,-2.9 16,-2.6 -2,-0.6 3,-0.4 -0.933 12.1-145.6-112.6 130.1 2.2 37.8 19.2 60 60 A D E S+ 0 0 94 -2,-0.4 14,-0.2 -19,-0.3 13,-0.1 -0.670 70.2 11.0 -97.9 153.6 2.1 38.1 22.9 61 61 A Q E S+ 0 0 132 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.879 77.0 170.9 55.3 45.7 0.8 35.6 25.5 62 62 A I E - J 0 73B 27 11,-2.8 11,-2.2 -3,-0.4 2,-0.3 -0.771 32.7-126.5 -87.9 132.1 0.4 32.7 23.1 63 63 A I E + J 0 72B 125 -2,-0.4 -47,-0.6 9,-0.2 2,-0.3 -0.576 38.2 169.0 -75.7 130.7 -0.3 29.3 24.7 64 64 A I E -EJ 15 71B 2 7,-2.6 7,-1.4 -2,-0.3 2,-0.5 -0.920 26.4-152.1-152.4 130.3 2.1 26.7 23.6 65 65 A E E -EJ 14 70B 52 -51,-2.2 -51,-2.1 -2,-0.3 2,-0.5 -0.842 12.9-165.2-101.0 130.4 2.9 23.1 24.7 66 66 A I E > S-EJ 13 69B 0 3,-3.0 3,-2.4 -2,-0.5 -53,-0.2 -0.971 72.1 -27.7-120.5 112.6 6.5 21.9 24.2 67 67 A A T 3 S- 0 0 39 -55,-2.9 -1,-0.2 -2,-0.5 -54,-0.1 0.882 129.6 -46.0 49.3 40.1 7.1 18.1 24.5 68 68 A G T 3 S+ 0 0 54 -56,-0.3 2,-0.6 1,-0.2 -1,-0.3 0.436 116.2 117.0 88.7 -3.4 4.2 17.9 26.9 69 69 A H E < - J 0 66B 67 -3,-2.4 -3,-3.0 0, 0.0 -1,-0.2 -0.875 61.6-131.2-104.6 121.1 5.2 21.0 28.9 70 70 A K E + J 0 65B 166 -2,-0.6 2,-0.3 -5,-0.2 -5,-0.2 -0.453 33.4 165.0 -74.2 144.2 2.9 24.0 28.9 71 71 A A E - 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