==== 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 18-DEC-02 1NH0 . COMPND 2 MOLECULE: PROTEASE RETROPEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR J.BRYNDA,P.REZACOVA,M.FABRY,M.HOREJSI,M.HRADILEK,M.SOUCEK, . 204 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10237.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 135 66.2 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 . 74 36.3 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 2.9 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 . 22 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 2.9 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 . 3 3 2 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 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 71 0, 0.0 198,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 172.2 8.1 -13.6 86.1 2 2 A Q E -A 198 0A 134 196,-0.2 2,-0.6 194,-0.0 196,-0.2 -0.959 360.0-162.1-124.8 101.6 9.8 -12.9 82.8 3 3 A I E -A 197 0A 36 194,-3.1 194,-2.3 -2,-0.5 2,-0.1 -0.825 4.6-152.5-100.1 119.8 8.8 -9.4 81.8 4 4 A T - 0 0 42 -2,-0.6 3,-0.2 192,-0.2 192,-0.1 -0.257 16.0-129.5 -80.9 174.0 9.1 -8.1 78.3 5 5 A L S S+ 0 0 0 190,-0.3 186,-0.2 1,-0.1 185,-0.1 0.129 72.5 110.7-121.9 22.6 9.5 -4.4 77.5 6 6 A W S S+ 0 0 79 185,-0.1 2,-0.3 184,-0.1 -1,-0.1 0.772 93.2 22.3 -68.8 -24.5 6.9 -3.6 74.9 7 7 A Q S S- 0 0 139 -3,-0.2 0, 0.0 3,-0.0 0, 0.0 -0.849 112.3 -70.3-129.8 167.8 5.1 -1.5 77.6 8 8 A R - 0 0 137 -2,-0.3 2,-2.2 1,-0.1 119,-0.1 -0.411 49.1-120.8 -59.3 134.1 6.5 0.1 80.8 9 9 A P + 0 0 5 0, 0.0 15,-2.7 0, 0.0 2,-0.3 -0.427 47.9 166.9 -83.9 73.0 7.3 -2.6 83.3 10 10 A L E +D 23 0B 76 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.703 8.1 178.2 -84.6 139.0 5.0 -1.4 86.1 11 11 A V E -D 22 0B 18 11,-2.6 11,-2.4 -2,-0.3 2,-0.3 -0.911 33.1 -93.3-135.7 162.7 4.4 -3.8 89.0 12 12 A T E -D 21 0B 78 -2,-0.3 55,-2.9 9,-0.2 2,-0.3 -0.558 39.0-173.5 -75.8 138.8 2.5 -3.8 92.3 13 13 A I E -DE 20 66B 1 7,-2.4 7,-2.9 -2,-0.3 2,-0.4 -0.962 7.8-159.6-128.9 152.4 4.3 -2.7 95.4 14 14 A K E +DE 19 65B 96 51,-2.0 51,-2.2 -2,-0.3 2,-0.4 -0.998 14.8 167.6-133.2 126.4 3.1 -2.8 99.0 15 15 A I E > S-D 18 0B 16 3,-2.0 3,-2.4 -2,-0.4 49,-0.1 -0.976 74.0 -13.6-135.6 126.9 4.5 -0.7 101.9 16 16 A G T 3 S- 0 0 75 47,-0.4 3,-0.1 -2,-0.4 48,-0.1 0.854 126.6 -52.7 54.6 42.8 2.7 -0.5 105.2 17 17 A G T 3 S+ 0 0 59 1,-0.3 2,-0.5 0, 0.0 -1,-0.3 0.549 111.8 123.0 75.6 -9.6 -0.5 -1.8 104.0 18 18 A Q E < -D 15 0B 72 -3,-2.4 -3,-2.0 18,-0.1 2,-0.5 -0.821 51.2-150.9 -97.2 128.2 -0.6 0.7 101.1 19 19 A L E +D 14 0B 116 -2,-0.5 -5,-0.2 -5,-0.2 2,-0.2 -0.885 30.0 151.7 -96.3 127.0 -0.8 -0.8 97.6 20 20 A K E -D 13 0B 60 -7,-2.9 -7,-2.4 -2,-0.5 2,-0.3 -0.684 37.1-118.2-137.1-176.7 0.8 1.3 94.9 21 21 A E E -D 12 0B 117 -9,-0.2 62,-0.3 -2,-0.2 2,-0.3 -0.976 28.1-178.6-130.0 151.5 2.5 0.6 91.5 22 22 A A E -D 11 0B 0 -11,-2.4 -11,-2.6 -2,-0.3 2,-0.5 -0.985 27.6-108.2-151.8 157.0 6.0 1.3 90.4 23 23 A L E -Df 10 84B 10 60,-3.1 62,-3.1 -2,-0.3 2,-0.7 -0.749 25.1-130.5 -91.1 125.4 8.4 1.0 87.4 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.5 62,-0.2 -0.660 36.9-174.4 -72.4 111.3 11.1 -1.6 87.4 25 25 A D > + 0 0 6 60,-2.8 3,-1.8 -2,-0.7 62,-0.3 -0.847 28.2 178.5-126.3 94.8 14.0 0.7 86.4 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.630 83.9 66.8 -68.7 -13.7 17.4 -0.7 85.7 27 27 A G T 3 S+ 0 0 2 81,-0.1 175,-1.9 96,-0.1 2,-0.5 0.488 87.2 82.8 -81.0 -3.8 18.5 2.9 84.9 28 28 A A B < -g 202 0B 0 -3,-1.8 59,-2.9 173,-0.3 60,-0.2 -0.877 58.0-163.0-106.3 129.7 18.1 4.0 88.5 29 29 A D S S+ 0 0 36 173,-2.2 59,-1.2 -2,-0.5 2,-0.2 0.862 81.3 35.2 -66.0 -37.0 20.7 3.5 91.2 30 30 A D S S- 0 0 36 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.674 84.0-109.3-120.7 164.4 18.1 4.2 93.8 31 31 A T - 0 0 1 43,-0.4 45,-2.7 -2,-0.2 2,-0.4 -0.878 33.9-170.1 -98.9 127.9 14.4 3.6 94.5 32 32 A V E +hI 76 84B 0 52,-1.8 52,-2.8 -2,-0.4 2,-0.3 -0.990 10.1 171.7-129.7 120.9 12.3 6.9 94.4 33 33 A L E -h 77 0B 0 43,-2.8 45,-2.1 -2,-0.4 47,-0.2 -0.865 33.7-101.8-125.2 161.4 8.7 7.1 95.5 34 34 A E - 0 0 71 -2,-0.3 2,-0.1 43,-0.2 -1,-0.1 -0.098 68.8 -60.9 -59.0 167.1 5.9 9.4 96.2 35 35 A E + 0 0 110 1,-0.1 -1,-0.2 42,-0.1 42,-0.0 -0.393 56.7 169.4 -61.2 126.3 5.1 10.4 99.8 36 36 A M - 0 0 10 -2,-0.1 -1,-0.1 -3,-0.1 -18,-0.1 0.164 51.5-110.5-125.9 13.1 4.1 7.3 101.7 37 37 A S - 0 0 91 1,-0.2 -2,-0.1 2,-0.0 0, 0.0 0.866 46.7-174.5 54.4 44.6 4.0 8.5 105.3 38 38 A L - 0 0 15 1,-0.1 -1,-0.2 24,-0.0 -2,-0.0 -0.446 18.5-131.8 -70.5 128.3 7.1 6.5 106.3 39 39 A P + 0 0 112 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.240 59.5 34.2 -75.7 163.0 7.7 6.9 110.0 40 40 A G S S- 0 0 59 19,-0.1 2,-0.0 2,-0.0 -2,-0.0 -0.270 92.1 -30.2 95.9 167.9 11.0 7.7 111.5 41 41 A R - 0 0 89 1,-0.0 19,-0.3 18,-0.0 2,-0.3 -0.187 50.6-172.9 -62.8 155.7 14.0 9.7 110.7 42 42 A W - 0 0 111 17,-0.1 17,-0.2 -2,-0.0 -1,-0.0 -0.905 20.6-130.4-139.0 175.1 15.3 10.5 107.3 43 43 A K E -J 58 0B 107 15,-1.6 15,-3.0 -2,-0.3 2,-0.2 -0.995 25.6-130.6-126.7 127.1 18.4 12.1 105.7 44 44 A P E +J 57 0B 95 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.494 38.3 156.1 -74.0 146.6 17.9 14.8 103.0 45 45 A K E -J 56 0B 68 11,-2.1 11,-2.8 -2,-0.2 2,-0.4 -0.979 37.6-112.6-158.8 169.7 19.9 14.5 99.8 46 46 A M E +J 55 0B 107 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.890 30.1 174.8-106.4 141.8 19.9 15.5 96.2 47 47 A I E -J 54 0B 4 7,-2.4 7,-2.4 -2,-0.4 2,-0.3 -0.851 6.8-174.9-130.9 171.5 19.5 13.1 93.3 48 48 A G E +J 53 0B 2 155,-2.7 155,-2.1 -2,-0.3 2,-0.2 -0.969 16.4 157.0-159.5 172.5 19.2 13.7 89.6 49 49 A G E > -JK 52 202B 8 3,-2.3 3,-1.6 -2,-0.3 2,-0.2 -0.836 63.6 -7.1-163.0-143.2 18.6 12.3 86.2 50 50 A I T 3 S+ 0 0 15 151,-0.6 101,-2.3 1,-0.3 102,-0.9 -0.481 130.1 20.0 -66.0 133.7 17.5 13.6 82.8 51 51 A G T 3 S- 0 0 29 100,-0.3 2,-0.3 -2,-0.2 -1,-0.3 0.235 122.4 -72.0 96.7 -14.3 16.3 17.1 83.2 52 52 A G E < -J 49 0B 21 -3,-1.6 -3,-2.3 100,-0.2 2,-0.3 -0.916 65.6 -37.1 135.2-153.1 18.0 18.0 86.4 53 53 A F E -J 48 0B 156 -2,-0.3 2,-0.3 98,-0.3 -5,-0.3 -0.798 35.5-164.5-121.0 152.4 18.0 17.4 90.2 54 54 A I E -J 47 0B 20 -7,-2.4 -7,-2.4 -2,-0.3 2,-0.4 -0.970 23.6-118.9-135.4 150.3 15.4 16.9 92.9 55 55 A K E +J 46 0B 162 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.752 38.2 178.6 -82.2 136.3 15.5 17.0 96.7 56 56 A V E -J 45 0B 7 -11,-2.8 -11,-2.1 -2,-0.4 2,-0.5 -0.870 30.1-127.1-134.6 163.5 14.6 13.7 98.4 57 57 A R E -JL 44 77B 116 20,-2.3 20,-2.7 -2,-0.3 2,-0.5 -0.984 27.3-141.3-108.2 123.5 14.3 12.3 101.9 58 58 A Q E -JL 43 76B 24 -15,-3.0 -15,-1.6 -2,-0.5 2,-0.4 -0.788 18.3-174.6 -91.7 120.7 16.2 9.0 102.4 59 59 A Y E - L 0 75B 9 16,-2.9 16,-2.7 -2,-0.5 3,-0.3 -0.966 9.9-154.5-115.4 126.8 14.6 6.4 104.5 60 60 A D E + 0 0 87 -2,-0.4 14,-0.2 -19,-0.3 13,-0.1 -0.588 65.9 23.8 -96.8 163.8 16.5 3.2 105.4 61 61 A Q E S+ 0 0 161 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.822 74.0 168.6 51.7 47.4 15.3 -0.3 106.3 62 62 A I E - L 0 73B 19 11,-2.5 11,-2.0 -3,-0.3 2,-0.6 -0.735 31.9-135.6 -90.7 129.0 11.9 -0.0 104.6 63 63 A L E + L 0 72B 100 -2,-0.4 -47,-0.4 9,-0.2 2,-0.3 -0.776 35.4 168.7 -82.1 121.2 9.9 -3.3 104.2 64 64 A I E - L 0 71B 0 7,-2.3 7,-2.4 -2,-0.6 2,-0.5 -0.982 29.5-147.6-137.9 140.3 8.5 -3.4 100.7 65 65 A E E -EL 14 70B 61 -51,-2.2 -51,-2.0 -2,-0.3 2,-0.5 -0.981 16.4-168.6-108.4 125.3 6.8 -6.2 98.7 66 66 A I E > S-EL 13 69B 0 3,-2.7 3,-2.2 -2,-0.5 -53,-0.2 -0.973 73.8 -25.3-118.5 112.4 7.6 -5.9 94.9 67 67 A C T 3 S- 0 0 49 -55,-2.9 -1,-0.2 -2,-0.5 -54,-0.1 0.908 129.3 -49.2 49.9 41.5 5.4 -8.2 92.7 68 68 A G T 3 S+ 0 0 50 -56,-0.3 2,-0.6 1,-0.2 -1,-0.3 0.547 113.9 119.0 84.7 -9.4 5.0 -10.4 95.7 69 69 A H E < - 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