==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-MAY-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 09-MAR-11 3R0W . COMPND 2 MOLECULE: MULTIDRUG-RESISTANT CLINICAL ISOLATE 769 HIV-1 PR . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR R.S.YEDIDI,D.GUPTA,Z.LIU,J.BRUNZELLE,I.A.KOVARI,P.M.WOSTER,L . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10933.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 135 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 70 35.4 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 . 32 16.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 10 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 9 4.5 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 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 RESIDUES PER ALPHA HELIX . 0 4 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 0 PARALLEL BRIDGES PER LADDER . 2 2 3 0 0 4 0 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 72 0, 0.0 198,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 162.1 26.7 -11.6 7.0 2 2 A Q E -A 198 0A 132 196,-0.2 2,-0.6 194,-0.0 196,-0.2 -0.992 360.0-162.4-109.2 121.8 26.4 -11.4 3.2 3 3 A I E -A 197 0A 31 194,-3.0 194,-2.3 -2,-0.5 2,-0.1 -0.921 4.3-152.9-113.1 115.4 22.9 -9.8 2.4 4 4 A T - 0 0 73 -2,-0.6 3,-0.4 192,-0.2 192,-0.1 -0.457 16.6-129.8 -83.1 164.2 21.5 -10.2 -1.0 5 5 A L S S+ 0 0 1 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.146 74.9 107.6-112.3 23.9 19.1 -7.6 -2.2 6 6 A W S S+ 0 0 156 184,-0.1 2,-0.2 185,-0.1 -1,-0.2 0.848 92.1 30.3 -63.1 -33.5 16.1 -9.5 -3.5 7 7 A Q S S- 0 0 148 -3,-0.4 0, 0.0 1,-0.1 0, 0.0 -0.714 111.1 -75.5-114.1 170.1 14.2 -8.3 -0.4 8 8 A R - 0 0 138 -2,-0.2 2,-2.1 1,-0.1 119,-0.1 -0.485 47.8-118.5 -66.0 132.8 14.6 -5.1 1.7 9 9 A P + 0 0 4 0, 0.0 15,-2.9 0, 0.0 2,-0.4 -0.503 49.1 167.7 -77.7 73.9 17.7 -5.3 3.8 10 10 A I E -D 23 0B 92 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.787 8.5-179.8 -92.0 129.0 16.0 -5.0 7.2 11 11 A V E -D 22 0B 12 11,-3.0 11,-2.6 -2,-0.4 2,-0.4 -0.863 29.7-106.9-126.7 159.5 18.1 -5.9 10.2 12 12 A T E -D 21 0B 71 -2,-0.3 55,-2.8 9,-0.2 2,-0.3 -0.728 38.1-177.9 -85.2 137.9 17.6 -6.0 14.0 13 13 A I E -DE 20 66B 1 7,-2.5 7,-2.5 -2,-0.4 2,-0.5 -0.911 21.2-142.9-130.0 157.4 19.3 -3.3 16.1 14 14 A K E +DE 19 65B 103 51,-2.4 51,-2.2 -2,-0.3 2,-0.3 -0.991 31.6 159.9-120.9 123.3 19.5 -2.5 19.8 15 15 A I E > -DE 18 64B 2 3,-2.2 3,-2.1 -2,-0.5 49,-0.1 -0.996 61.8 -4.5-146.1 138.3 19.3 1.1 20.8 16 16 A G T 3 S- 0 0 37 47,-0.5 21,-0.2 -2,-0.3 3,-0.1 0.788 129.3 -54.9 52.9 34.8 18.5 2.9 24.0 17 17 A G T 3 S+ 0 0 87 1,-0.3 2,-0.3 21,-0.0 -1,-0.3 0.592 117.7 109.0 75.7 12.2 17.7 -0.4 25.6 18 18 A Q E < -D 15 0B 70 -3,-2.1 -3,-2.2 2,-0.0 2,-0.5 -0.845 65.2-131.3-118.8 153.3 15.2 -1.4 23.0 19 19 A L E +D 14 0B 120 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.912 39.6 161.9 -97.1 132.7 15.1 -3.9 20.1 20 20 A K E -D 13 0B 34 -7,-2.5 -7,-2.5 -2,-0.5 2,-0.4 -0.855 34.7-121.9-140.7 171.4 14.0 -2.4 16.8 21 21 A E E +D 12 0B 110 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.937 31.2 178.9-115.6 146.8 14.2 -3.2 13.1 22 22 A A E -D 11 0B 2 -11,-2.6 -11,-3.0 -2,-0.4 2,-0.5 -0.989 28.5-114.7-148.8 156.2 15.8 -0.9 10.6 23 23 A L E -Df 10 84B 13 60,-2.9 62,-3.0 -2,-0.3 2,-0.8 -0.785 23.3-132.4 -93.6 123.5 16.6 -0.7 6.9 24 24 A L E - f 0 85B 0 -15,-2.9 2,-0.6 -2,-0.5 62,-0.2 -0.670 35.9-175.8 -72.0 108.6 20.2 -0.7 5.7 25 25 A N > - 0 0 23 60,-2.9 3,-1.8 -2,-0.8 62,-0.4 -0.861 27.3-178.5-125.5 98.5 20.0 2.2 3.3 26 26 A T T 3 S+ 0 0 1 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.645 85.9 64.2 -72.1 -11.3 23.1 3.1 1.2 27 27 A G T 3 S+ 0 0 24 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.550 89.5 82.1 -82.5 -8.5 21.1 6.1 -0.2 28 28 A A < - 0 0 19 -3,-1.8 59,-3.0 57,-0.2 60,-0.2 -0.862 59.7-164.0-104.1 129.2 20.8 7.7 3.2 29 29 A D S S+ 0 0 51 -2,-0.5 59,-1.5 57,-0.2 2,-0.2 0.883 77.3 38.3 -71.8 -38.8 23.7 9.8 4.5 30 30 A D S S- 0 0 61 57,-0.2 2,-0.5 56,-0.1 57,-0.1 -0.714 82.2-113.6-118.3 160.7 22.4 9.7 8.1 31 31 A T - 0 0 1 43,-0.4 45,-2.7 -2,-0.2 2,-0.4 -0.821 32.8-174.4 -94.9 129.2 20.7 7.3 10.4 32 32 A V E -gH 76 84B 16 52,-1.8 52,-2.8 -2,-0.5 2,-0.4 -0.986 2.9-179.8-131.7 123.1 17.1 8.2 11.3 33 33 A L E -g 77 0B 0 43,-2.7 45,-2.3 -2,-0.4 2,-0.3 -0.927 19.1-134.3-124.9 147.0 15.0 6.3 13.9 34 34 A E S S+ 0 0 75 -2,-0.4 49,-0.1 43,-0.2 43,-0.0 -0.788 74.4 2.4 -98.3 142.9 11.5 6.8 15.2 35 35 A E S S+ 0 0 144 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.927 78.1 142.1 54.0 61.4 10.4 6.7 18.8 36 36 A V - 0 0 6 -3,-0.3 2,-0.9 2,-0.0 -1,-0.2 -0.996 42.5-145.4-130.2 133.3 13.5 6.2 20.9 37 37 A N - 0 0 132 -2,-0.4 0, 0.0 -21,-0.2 0, 0.0 -0.862 25.7-176.7 -94.2 108.1 14.2 7.8 24.2 38 38 A L - 0 0 13 -2,-0.9 2,-0.1 2,-0.1 -2,-0.0 -0.912 18.4-133.0-105.7 141.4 18.0 8.4 24.2 39 39 A P + 0 0 110 0, 0.0 -23,-0.0 0, 0.0 -1,-0.0 -0.337 63.7 34.9 -82.6 167.1 19.7 9.8 27.3 40 40 A G S S- 0 0 63 -2,-0.1 -2,-0.1 19,-0.0 2,-0.1 -0.181 95.7 -18.5 83.3-175.2 22.3 12.6 27.1 41 41 A R + 0 0 239 19,-0.1 19,-0.4 18,-0.0 2,-0.3 -0.307 53.9 169.6 -81.9 148.3 22.6 15.7 25.0 42 42 A W - 0 0 133 17,-0.2 17,-0.2 -2,-0.1 15,-0.1 -0.941 16.6-155.4-143.6 166.4 21.0 16.5 21.6 43 43 A K E -I 58 0B 97 15,-1.5 15,-3.5 -2,-0.3 2,-0.1 -0.983 32.4-100.9-139.6 147.6 20.5 19.5 19.3 44 44 A P E -I 57 0B 85 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.396 38.7-171.8 -67.1 147.3 17.8 20.1 16.7 45 45 A K E -I 56 0B 69 11,-2.2 11,-2.7 -2,-0.1 2,-0.5 -0.996 19.0-137.3-141.9 134.8 18.7 19.4 13.0 46 46 A L E +I 55 0B 105 -2,-0.3 2,-0.2 9,-0.2 9,-0.2 -0.840 32.6 171.3 -93.0 126.0 16.8 20.1 9.8 47 47 A I E +I 54 0B 35 7,-3.0 7,-2.3 -2,-0.5 2,-0.4 -0.712 41.6 31.1-125.4 178.1 16.8 17.2 7.3 48 48 A G E -I 53 0B 72 -2,-0.2 5,-0.2 5,-0.2 3,-0.1 -0.617 55.4-160.3 72.4-128.9 15.1 16.4 4.0 49 49 A G + 0 0 35 3,-0.9 2,-0.6 1,-0.4 3,-0.1 0.168 51.9 113.2 129.5 -16.7 14.4 19.5 2.1 50 50 A I S S- 0 0 151 1,-0.2 -1,-0.4 0, 0.0 0, 0.0 -0.840 96.6 -3.7 -86.9 121.3 11.7 18.3 -0.3 51 51 A G S S- 0 0 95 -2,-0.6 2,-0.3 -3,-0.1 -1,-0.2 0.266 139.4 -41.6 86.5 -5.1 8.3 20.0 0.5 52 52 A G S S- 0 0 38 -3,-0.1 -3,-0.9 2,-0.0 2,-0.3 -0.889 84.3 -72.1 140.1-168.5 9.8 21.7 3.5 53 53 A F E -I 48 0B 136 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.831 32.3-134.0-116.4 160.7 12.3 20.4 6.0 54 54 A V E -I 47 0B 64 -7,-2.3 -7,-3.0 -2,-0.3 2,-0.5 -0.944 18.7-138.5-111.2 136.2 11.7 17.9 8.9 55 55 A K E +I 46 0B 144 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.820 29.1 169.9 -97.8 131.0 13.2 18.7 12.3 56 56 A V E -I 45 0B 3 -11,-2.7 -11,-2.2 -2,-0.5 2,-0.6 -0.812 37.0-104.9-128.3 170.9 14.8 15.8 14.2 57 57 A R E -IJ 44 77B 75 20,-2.5 20,-2.5 -2,-0.3 2,-0.6 -0.918 29.7-146.3-100.8 125.4 17.0 15.5 17.3 58 58 A Q E -IJ 43 76B 34 -15,-3.5 -15,-1.5 -2,-0.6 2,-0.6 -0.821 15.7-175.6 -94.6 118.0 20.6 14.9 16.7 59 59 A Y E - J 0 75B 10 16,-2.3 16,-2.5 -2,-0.6 3,-0.4 -0.967 14.2-150.3-111.1 119.3 22.4 12.7 19.3 60 60 A D E + 0 0 71 -2,-0.6 14,-0.1 -19,-0.4 -19,-0.1 -0.562 68.6 12.2 -87.4 154.5 26.1 12.3 18.8 61 61 A Q E S+ 0 0 163 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.884 78.3 173.1 50.3 53.8 28.2 9.3 19.7 62 62 A V E - J 0 73B 13 11,-2.5 11,-1.8 -3,-0.4 2,-0.3 -0.789 32.4-126.1 -90.7 127.5 25.3 6.9 20.5 63 63 A P E + J 0 72B 97 0, 0.0 -47,-0.5 0, 0.0 2,-0.3 -0.614 40.9 166.7 -69.7 132.5 26.1 3.3 21.3 64 64 A I E -EJ 15 71B 5 7,-2.4 7,-3.1 -2,-0.3 2,-0.5 -0.991 30.3-143.2-147.7 143.3 24.1 1.1 19.0 65 65 A E E -EJ 14 70B 42 -51,-2.2 -51,-2.4 -2,-0.3 2,-0.5 -0.944 17.3-170.4-109.6 128.3 24.2 -2.6 18.1 66 66 A I E > S-EJ 13 69B 0 3,-2.4 3,-2.2 -2,-0.5 -53,-0.2 -0.971 72.8 -25.7-126.0 113.2 23.5 -3.4 14.5 67 67 A C T 3 S- 0 0 51 -55,-2.8 -1,-0.2 -2,-0.5 -54,-0.1 0.902 129.6 -47.5 48.8 45.9 23.0 -7.1 13.5 68 68 A G T 3 S+ 0 0 52 -56,-0.3 2,-0.7 1,-0.2 -1,-0.3 0.367 112.2 119.9 81.3 -2.0 25.3 -7.9 16.6 69 69 A H E < - 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