==== 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 06-AUG-04 1U8G . COMPND 2 MOLECULE: PROTEASE RETROPEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR J.BRYNDA,P.REZACOVA,M.FABRY,M.HOREJSI,M.HRADILEK,R.SOUCEK, . 201 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9236.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 125 62.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 8.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 74 36.8 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 . 16 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 5.5 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 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 . 4 3 2 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 1 0 1 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 73 0, 0.0 198,-1.5 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 141.2 -4.0 23.8 25.0 2 2 A Q E -A 198 0A 138 196,-0.2 2,-0.4 194,-0.0 196,-0.3 -0.771 360.0-165.1 -85.9 131.8 -6.3 23.0 27.9 3 3 A I E -A 197 0A 38 194,-3.8 194,-2.4 -2,-0.4 2,-0.0 -0.921 4.0-154.0-127.4 105.8 -7.4 26.3 29.6 4 4 A T - 0 0 72 -2,-0.4 3,-0.3 192,-0.2 192,-0.1 -0.200 17.2-126.6 -69.6 172.3 -9.1 26.3 33.1 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.230 71.7 112.1-121.6 14.1 -11.4 29.1 34.2 6 6 A W S S+ 0 0 176 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.837 94.1 21.9 -64.3 -25.7 -10.1 30.5 37.5 7 7 A Q S S- 0 0 159 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.859 113.2 -65.7-125.8 168.4 -9.4 33.7 35.6 8 8 A R - 0 0 103 -2,-0.3 2,-2.3 1,-0.1 119,-0.1 -0.300 49.2-121.4 -44.2 123.1 -10.7 35.1 32.3 9 9 A P + 0 0 4 0, 0.0 15,-2.2 0, 0.0 2,-0.3 -0.404 48.5 169.2 -76.7 67.7 -9.7 32.9 29.3 10 10 A L E +D 23 0B 74 -2,-2.3 2,-0.3 13,-0.2 13,-0.2 -0.678 7.3 178.7 -86.6 134.6 -7.8 35.7 27.5 11 11 A V E -D 22 0B 10 11,-2.7 11,-3.0 -2,-0.3 2,-0.5 -0.873 31.3-103.4-134.0 163.5 -5.7 34.7 24.6 12 12 A T E -D 21 0B 85 -2,-0.3 55,-3.0 9,-0.2 2,-0.3 -0.791 38.1-174.4 -94.3 128.0 -3.5 36.5 22.1 13 13 A I E -DE 20 66B 1 7,-3.0 7,-2.2 -2,-0.5 2,-0.5 -0.917 17.4-153.4-118.2 150.6 -4.9 37.1 18.6 14 14 A K E +DE 19 65B 111 51,-2.3 51,-2.6 -2,-0.3 2,-0.3 -0.983 28.2 157.4-122.1 127.7 -3.4 38.5 15.4 15 15 A I E > +DE 18 64B 2 3,-2.5 3,-2.2 -2,-0.5 49,-0.1 -0.996 65.8 4.9-153.7 138.9 -5.9 40.0 13.0 16 16 A G T 3 S- 0 0 48 47,-0.6 3,-0.1 -2,-0.3 21,-0.1 0.821 129.6 -63.9 50.6 31.4 -5.5 42.5 10.3 17 17 A G T 3 S+ 0 0 60 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.268 116.3 109.6 74.3 -6.1 -1.8 42.3 11.1 18 18 A Q E < -D 15 0B 63 -3,-2.2 -3,-2.5 0, 0.0 2,-0.4 -0.710 64.7-128.7-100.8 159.9 -2.3 43.7 14.6 19 19 A L E +D 14 0B 124 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.870 33.8 160.4-106.9 137.3 -2.1 41.9 17.9 20 20 A K E -D 13 0B 45 -7,-2.2 -7,-3.0 -2,-0.4 2,-0.4 -0.901 36.0-117.9-142.6 160.4 -4.9 42.0 20.5 21 21 A E E +D 12 0B 113 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.882 36.9 178.9 -97.3 141.3 -6.0 40.1 23.5 22 22 A A E -D 11 0B 0 -11,-3.0 -11,-2.7 -2,-0.4 2,-0.4 -0.987 26.8-114.8-146.6 164.1 -9.4 38.6 23.5 23 23 A L E -Df 10 84B 6 60,-2.3 62,-3.0 -2,-0.3 2,-0.6 -0.738 21.7-131.1-102.6 124.5 -11.7 36.4 25.5 24 24 A L E - f 0 85B 0 -15,-2.2 2,-0.6 -2,-0.4 62,-0.1 -0.678 34.8-174.3 -74.1 115.7 -12.8 32.9 24.5 25 25 A D > - 0 0 8 60,-2.0 3,-1.4 -2,-0.6 62,-0.2 -0.912 24.9-180.0-127.2 89.3 -16.5 33.3 25.0 26 26 A T T 3 S+ 0 0 0 -2,-0.6 99,-0.1 1,-0.2 -1,-0.1 0.725 86.2 66.4 -66.5 -17.9 -18.7 30.1 24.5 27 27 A G T 3 S+ 0 0 1 -3,-0.1 175,-1.8 96,-0.1 2,-0.5 0.507 87.5 83.4 -69.5 -6.2 -21.6 32.4 25.3 28 28 A A B < -g 202 0B 0 -3,-1.4 59,-2.6 173,-0.2 175,-0.2 -0.874 57.6-164.7-115.0 124.9 -21.1 34.4 22.0 29 29 A D S S+ 0 0 31 173,-1.3 59,-1.7 -2,-0.5 2,-0.2 0.845 81.0 25.5 -70.2 -41.0 -22.5 33.1 18.8 30 30 A D S S- 0 0 35 57,-0.2 2,-0.4 56,-0.2 57,-0.1 -0.679 84.8-104.1-123.5 177.3 -20.2 35.5 16.9 31 31 A T E -h 75 0B 0 43,-0.5 45,-2.8 -2,-0.2 2,-0.4 -0.877 31.4-172.3-110.5 129.8 -16.8 37.4 17.4 32 32 A V E -hI 76 84B 0 52,-1.2 52,-2.7 -2,-0.4 2,-0.4 -0.986 0.3-170.8-135.7 131.8 -16.7 41.0 18.1 33 33 A L E -h 77 0B 0 43,-2.5 45,-2.7 -2,-0.4 3,-0.2 -0.903 26.7-101.1-124.9 146.7 -13.8 43.2 18.3 34 34 A E - 0 0 56 -2,-0.4 -1,-0.1 43,-0.2 49,-0.0 0.030 67.0 -53.5 -59.2 167.9 -13.2 46.7 19.4 35 35 A E S S+ 0 0 111 43,-0.3 2,-0.3 45,-0.2 -1,-0.2 -0.211 82.3 147.3 -50.8 115.7 -12.9 49.6 17.1 36 36 A M - 0 0 9 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.978 51.4-100.5-155.2 166.2 -10.3 48.6 14.7 37 37 A S + 0 0 91 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.722 45.1 169.1 -97.9 123.7 -9.2 49.1 11.2 38 38 A L - 0 0 24 -2,-0.4 -2,-0.0 2,-0.1 39,-0.0 -0.995 25.5-123.6-145.1 151.9 -10.1 46.2 8.8 39 39 A P + 0 0 83 0, 0.0 -23,-0.0 0, 0.0 2,-0.0 -0.102 62.7 44.0 -88.5-179.1 -10.1 45.5 5.1 40 40 A G S S- 0 0 66 19,-0.1 2,-0.1 2,-0.0 -2,-0.1 0.058 90.7 -53.8 80.3 175.7 -12.8 44.4 2.7 41 41 A R - 0 0 88 19,-0.0 19,-0.4 -2,-0.0 2,-0.3 -0.376 55.0-162.4 -73.2 164.2 -16.5 45.4 2.3 42 42 A W - 0 0 121 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.911 18.0-144.1-157.8 138.7 -19.0 45.4 5.3 43 43 A K E -J 58 0B 145 15,-1.2 15,-2.4 -2,-0.3 2,-0.1 -0.671 31.5-118.6 -93.4 144.7 -22.7 45.4 6.1 44 44 A P E +J 57 0B 102 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.332 42.3 164.6 -77.4 167.4 -23.9 47.3 9.3 45 45 A K E -J 56 0B 89 11,-1.1 11,-3.0 -2,-0.1 2,-0.4 -0.967 31.0-131.4-176.8 152.6 -25.6 45.2 11.9 46 46 A M E -J 55 0B 105 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.999 20.7-171.4-126.3 141.4 -26.8 45.3 15.5 47 47 A I E -J 54 0B 8 7,-2.0 7,-2.2 -2,-0.4 2,-0.3 -0.904 7.9-149.7-127.3 157.9 -26.1 42.5 18.1 48 48 A G E +J 53 0B 19 155,-3.8 155,-3.0 -2,-0.3 5,-0.3 -0.870 23.7 146.9-122.1 153.8 -27.4 42.0 21.6 49 49 A G E > -JK 52 202B 7 3,-3.0 3,-0.8 -2,-0.3 153,-0.2 -0.726 63.0 -27.4-140.2-137.6 -26.3 40.6 24.9 50 50 A I T 3 S+ 0 0 12 151,-0.8 102,-0.8 -2,-0.2 99,-0.3 -0.426 131.3 27.1 -67.2 150.0 -26.9 41.3 28.5 51 51 A G B 3 S-M 151 0C 26 100,-0.2 102,-0.5 97,-0.1 2,-0.4 0.032 123.1 -88.3 77.8 -30.8 -27.5 45.0 29.0 52 52 A G E < -J 49 0B 32 -3,-0.8 -3,-3.0 98,-0.6 2,-0.3 -0.993 64.1 -26.4 138.1-133.0 -28.9 45.4 25.4 53 53 A F E -J 48 0B 136 98,-0.5 2,-0.3 -2,-0.4 -5,-0.2 -0.808 32.2-163.9-126.7 155.8 -27.5 46.1 21.9 54 54 A I E -J 47 0B 23 -7,-2.2 -7,-2.0 -2,-0.3 2,-0.4 -0.966 27.0-120.0-130.2 154.6 -24.6 47.8 20.1 55 55 A K E +J 46 0B 62 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.789 41.0 176.5 -85.9 133.6 -24.3 48.8 16.4 56 56 A V E -J 45 0B 7 -11,-3.0 -11,-1.1 -2,-0.4 2,-0.4 -0.958 32.8-120.3-134.4 159.6 -21.4 47.0 14.7 57 57 A R E -JL 44 77B 73 20,-2.6 20,-3.3 -2,-0.3 2,-0.5 -0.827 29.9-146.7 -95.8 142.8 -19.8 46.7 11.3 58 58 A Q E -JL 43 76B 33 -15,-2.4 -15,-1.2 -2,-0.4 2,-0.4 -0.948 14.5-174.1-114.2 114.6 -19.7 43.1 10.0 59 59 A Y E - L 0 75B 9 16,-2.6 16,-2.8 -2,-0.5 3,-0.3 -0.902 14.2-145.5-105.5 134.4 -16.9 41.9 7.8 60 60 A D E S+ 0 0 72 -19,-0.4 14,-0.1 -2,-0.4 13,-0.1 -0.496 70.2 15.1 -94.4 151.7 -17.0 38.3 6.3 61 61 A Q E S+ 0 0 167 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.864 75.4 163.9 51.9 55.9 -14.1 35.9 5.7 62 62 A I E - L 0 73B 15 11,-2.6 11,-2.4 -3,-0.3 2,-0.3 -0.808 33.8-128.8-102.7 139.3 -11.4 37.5 7.9 63 63 A L E + L 0 72B 93 -2,-0.4 -47,-0.6 9,-0.2 2,-0.4 -0.658 30.9 176.7 -88.6 142.1 -8.3 35.5 8.8 64 64 A I E -EL 15 71B 0 7,-2.8 7,-2.0 -2,-0.3 2,-0.6 -0.999 24.5-149.3-148.6 141.1 -7.5 35.4 12.4 65 65 A E E -EL 14 70B 52 -51,-2.6 -51,-2.3 -2,-0.4 2,-0.6 -0.949 16.8-171.4-112.7 119.3 -4.8 33.7 14.3 66 66 A I E > S-EL 13 69B 0 3,-2.9 3,-1.4 -2,-0.6 -53,-0.2 -0.920 77.1 -22.6-116.9 114.2 -6.0 32.8 17.9 67 67 A C T 3 S- 0 0 58 -55,-3.0 -1,-0.2 -2,-0.6 -54,-0.1 0.869 128.5 -53.3 45.8 37.4 -3.2 31.4 20.1 68 68 A G T 3 S+ 0 0 48 -56,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.624 115.8 105.7 75.8 9.1 -1.3 30.5 16.9 69 69 A H E < - 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