==== 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 3R0Y . 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) . 10859.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 134 67.7 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 . 69 34.8 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 . 31 15.7 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 . 10 5.1 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 3 2 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 74 0, 0.0 198,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 161.6 26.6 -11.5 7.0 2 2 A Q E -A 198 0A 132 196,-0.2 2,-0.6 194,-0.0 196,-0.2 -0.983 360.0-161.3-109.1 124.1 26.2 -11.2 3.2 3 3 A I E -A 197 0A 32 194,-3.1 194,-2.4 -2,-0.5 2,-0.2 -0.912 4.0-152.8-114.2 117.4 22.8 -9.7 2.4 4 4 A T - 0 0 74 -2,-0.6 3,-0.4 192,-0.2 192,-0.1 -0.494 17.1-130.0 -85.7 164.1 21.3 -10.1 -1.0 5 5 A L S S+ 0 0 1 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.125 74.6 108.2-110.5 23.5 18.9 -7.5 -2.2 6 6 A W S S+ 0 0 155 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.831 91.6 29.1 -66.4 -30.5 15.9 -9.5 -3.5 7 7 A Q S S- 0 0 147 -3,-0.4 0, 0.0 1,-0.1 0, 0.0 -0.740 111.6 -74.3-117.3 168.2 14.0 -8.2 -0.4 8 8 A R - 0 0 137 -2,-0.3 2,-2.2 1,-0.1 119,-0.1 -0.448 48.3-118.7 -60.6 131.1 14.4 -5.0 1.6 9 9 A P + 0 0 4 0, 0.0 15,-2.9 0, 0.0 2,-0.5 -0.484 49.0 166.8 -77.6 74.7 17.5 -5.2 3.8 10 10 A I E -D 23 0B 90 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.810 9.0-179.9 -92.6 127.9 15.8 -4.9 7.2 11 11 A V E -D 22 0B 12 11,-2.8 11,-2.4 -2,-0.5 2,-0.4 -0.827 29.6-107.0-124.7 161.3 17.9 -5.8 10.2 12 12 A T E -D 21 0B 74 -2,-0.3 55,-2.7 9,-0.2 2,-0.3 -0.735 37.7-176.6 -86.9 139.0 17.5 -5.9 13.9 13 13 A I E -DE 20 66B 1 7,-2.7 7,-2.4 -2,-0.4 2,-0.5 -0.917 20.5-143.0-128.6 158.3 19.1 -3.2 16.0 14 14 A K E +DE 19 65B 102 51,-2.4 51,-2.4 -2,-0.3 2,-0.3 -0.988 33.3 155.2-121.4 123.3 19.4 -2.4 19.7 15 15 A I E > +D 18 0B 3 3,-2.3 3,-2.1 -2,-0.5 22,-0.1 -0.995 61.7 1.3-147.9 140.4 19.2 1.2 20.7 16 16 A G T 3 S- 0 0 43 47,-0.5 21,-0.2 -2,-0.3 3,-0.1 0.803 129.1 -58.3 56.4 31.5 18.3 3.0 23.9 17 17 A G T 3 S+ 0 0 90 1,-0.3 2,-0.3 21,-0.0 -1,-0.3 0.609 117.4 110.9 73.3 13.9 17.6 -0.3 25.5 18 18 A Q E < -D 15 0B 83 -3,-2.1 -3,-2.3 0, 0.0 2,-0.5 -0.860 65.9-130.5-120.1 149.3 15.1 -1.2 22.9 19 19 A L E +D 14 0B 114 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.881 40.1 162.0 -94.3 133.4 15.0 -3.8 20.1 20 20 A K E -D 13 0B 17 -7,-2.4 -7,-2.7 -2,-0.5 2,-0.4 -0.852 33.9-124.0-140.5 169.9 13.9 -2.2 16.8 21 21 A E E +D 12 0B 126 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.947 30.3 176.7-117.7 147.9 14.1 -3.0 13.0 22 22 A A E -D 11 0B 3 -11,-2.4 -11,-2.8 -2,-0.4 2,-0.5 -0.992 29.6-112.1-149.3 157.1 15.6 -0.7 10.5 23 23 A L E -Df 10 84B 18 60,-3.0 62,-2.9 -2,-0.3 2,-0.8 -0.762 23.9-131.4 -93.1 125.5 16.4 -0.5 6.8 24 24 A L E - f 0 85B 0 -15,-2.9 2,-0.6 -2,-0.5 62,-0.2 -0.664 36.2-175.8 -72.1 109.5 20.1 -0.6 5.6 25 25 A N > - 0 0 22 60,-2.9 3,-1.9 -2,-0.8 62,-0.3 -0.853 27.3-179.2-125.8 97.1 19.9 2.3 3.2 26 26 A T T 3 S+ 0 0 1 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.648 86.7 63.6 -70.6 -12.0 23.0 3.2 1.2 27 27 A G T 3 S+ 0 0 24 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.505 89.4 81.8 -84.3 -6.9 20.9 6.1 -0.3 28 28 A A < - 0 0 19 -3,-1.9 59,-2.9 57,-0.2 60,-0.2 -0.875 60.1-163.0-105.7 129.6 20.7 7.8 3.1 29 29 A D S S+ 0 0 50 -2,-0.5 59,-1.5 57,-0.2 2,-0.3 0.878 77.2 36.7 -72.0 -38.2 23.5 9.9 4.4 30 30 A D S S- 0 0 62 57,-0.2 2,-0.5 56,-0.1 57,-0.1 -0.743 82.4-112.7-119.0 161.4 22.3 9.8 8.0 31 31 A T - 0 0 1 43,-0.4 45,-2.6 -2,-0.3 2,-0.4 -0.817 33.4-174.5 -96.3 127.5 20.6 7.3 10.4 32 32 A V E +gH 76 84B 14 52,-1.5 52,-2.8 -2,-0.5 2,-0.4 -0.989 3.8 178.3-130.3 122.2 17.0 8.4 11.3 33 33 A L E -g 77 0B 0 43,-2.6 45,-2.2 -2,-0.4 2,-0.3 -0.945 18.9-136.6-124.9 147.0 14.9 6.5 13.8 34 34 A E S S+ 0 0 65 -2,-0.4 49,-0.1 1,-0.2 43,-0.0 -0.792 74.6 7.1 -99.2 147.7 11.4 7.0 15.2 35 35 A E S S+ 0 0 148 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.933 78.2 141.2 55.9 60.0 10.4 6.7 18.8 36 36 A V - 0 0 6 -3,-0.3 2,-0.8 2,-0.0 -1,-0.2 -0.999 41.9-147.5-129.9 133.9 13.6 6.2 20.8 37 37 A N - 0 0 140 -2,-0.4 -22,-0.0 -21,-0.2 0, 0.0 -0.894 25.4-178.8 -98.7 109.0 14.3 7.8 24.1 38 38 A L - 0 0 14 -2,-0.8 2,-0.1 2,-0.1 -2,-0.0 -0.898 19.5-132.8-107.3 145.0 17.9 8.4 24.2 39 39 A P + 0 0 110 0, 0.0 -23,-0.0 0, 0.0 0, 0.0 -0.438 63.2 35.1 -88.3 166.4 19.7 9.9 27.2 40 40 A G S S- 0 0 62 -2,-0.1 -2,-0.1 19,-0.0 2,-0.0 -0.182 95.1 -17.1 82.3-175.4 22.2 12.7 27.0 41 41 A R + 0 0 241 19,-0.1 19,-0.4 1,-0.0 2,-0.3 -0.246 53.4 169.8 -82.1 148.7 22.6 15.8 24.8 42 42 A W - 0 0 132 17,-0.1 17,-0.2 -2,-0.0 15,-0.1 -0.952 16.3-156.5-143.2 164.5 20.9 16.6 21.5 43 43 A K E -I 58 0B 111 15,-1.5 15,-3.2 -2,-0.3 2,-0.1 -0.987 32.5-101.8-137.5 148.6 20.5 19.5 19.2 44 44 A P E -I 57 0B 85 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.407 39.2-174.4 -69.7 149.6 17.8 20.1 16.6 45 45 A K E -I 56 0B 73 11,-2.3 11,-2.8 -2,-0.1 2,-0.5 -0.996 20.4-135.5-144.1 139.7 18.6 19.4 12.9 46 46 A L E +I 55 0B 99 -2,-0.3 9,-0.2 9,-0.2 2,-0.2 -0.867 31.6 171.5 -95.8 128.4 16.7 20.0 9.7 47 47 A I E +I 54 0B 31 7,-3.0 7,-2.3 -2,-0.5 2,-0.3 -0.696 43.6 33.9-125.4-179.8 16.8 17.1 7.2 48 48 A G E -I 53 0B 71 -2,-0.2 5,-0.2 5,-0.2 3,-0.1 -0.614 56.3-160.4 72.1-129.5 15.0 16.2 3.9 49 49 A G + 0 0 37 3,-1.0 2,-0.6 1,-0.4 4,-0.2 0.217 52.2 112.7 129.8 -10.9 14.4 19.4 2.0 50 50 A I S S- 0 0 144 1,-0.2 -1,-0.4 0, 0.0 0, 0.0 -0.864 96.4 -4.3 -90.6 122.1 11.7 18.2 -0.4 51 51 A G S S- 0 0 95 -2,-0.6 2,-0.3 -3,-0.1 -1,-0.2 0.327 139.2 -42.9 81.7 -4.7 8.3 20.0 0.4 52 52 A G S S- 0 0 38 2,-0.0 -3,-1.0 -3,-0.0 2,-0.3 -0.874 84.2 -69.8 139.3-166.6 9.9 21.7 3.4 53 53 A F E -I 48 0B 137 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.766 31.5-133.1-114.3 164.1 12.2 20.2 6.0 54 54 A V E -I 47 0B 60 -7,-2.3 -7,-3.0 -2,-0.3 2,-0.4 -0.976 20.2-138.8-114.0 133.3 11.7 17.8 8.8 55 55 A K E +I 46 0B 147 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.768 29.1 170.2 -93.8 131.6 13.1 18.6 12.2 56 56 A V E -I 45 0B 3 -11,-2.8 -11,-2.3 -2,-0.4 2,-0.6 -0.842 37.1-105.8-130.3 167.4 14.8 15.8 14.1 57 57 A R E -IJ 44 77B 72 20,-2.7 20,-2.7 -2,-0.3 2,-0.6 -0.913 30.4-146.7 -97.8 124.9 16.9 15.6 17.3 58 58 A Q E -IJ 43 76B 27 -15,-3.2 -15,-1.5 -2,-0.6 2,-0.5 -0.813 15.7-175.6 -94.3 116.7 20.6 14.9 16.6 59 59 A Y E - J 0 75B 9 16,-2.5 16,-2.5 -2,-0.6 3,-0.4 -0.956 14.0-149.3-110.3 120.8 22.3 12.8 19.2 60 60 A D E + 0 0 81 -2,-0.5 14,-0.1 -19,-0.4 -19,-0.1 -0.591 69.2 11.6 -88.3 152.1 26.0 12.3 18.7 61 61 A Q E S+ 0 0 161 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.895 77.7 172.5 54.2 53.1 28.1 9.3 19.7 62 62 A V E - J 0 73B 12 11,-2.5 11,-2.0 -3,-0.4 2,-0.3 -0.802 33.0-126.3 -92.0 129.2 25.2 7.0 20.5 63 63 A P E + J 0 72B 95 0, 0.0 -47,-0.5 0, 0.0 2,-0.3 -0.605 40.6 168.1 -72.1 133.2 26.0 3.4 21.2 64 64 A I E - J 0 71B 5 7,-2.5 7,-2.9 -2,-0.3 2,-0.5 -0.994 29.8-142.2-148.1 142.9 24.0 1.2 18.9 65 65 A E E -EJ 14 70B 43 -51,-2.4 -51,-2.4 -2,-0.3 2,-0.5 -0.941 17.5-170.6-110.3 129.1 24.1 -2.5 18.0 66 66 A I E > S-EJ 13 69B 0 3,-2.5 3,-2.6 -2,-0.5 -53,-0.2 -0.974 73.0 -25.7-125.3 114.2 23.3 -3.4 14.4 67 67 A C T 3 S- 0 0 52 -55,-2.7 -1,-0.1 -2,-0.5 -54,-0.1 0.889 130.0 -47.4 51.1 39.8 22.9 -7.0 13.5 68 68 A G T 3 S+ 0 0 53 -56,-0.3 2,-0.7 1,-0.2 -1,-0.3 0.384 112.7 121.5 86.3 -4.6 25.0 -7.9 16.5 69 69 A H E < - J 0 66B 72 -3,-2.6 -3,-2.5 0, 0.0 2,-0.6 -0.844 55.0-146.2 -96.7 113.8 27.8 -5.3 15.7 70 70 A K E + J 0 65B 170 -2,-0.7 -5,-0.2 -5,-0.2 2,-0.2 -0.731 35.9 150.2 -85.4 117.7 28.3 -2.8 18.6 71 71 A V E - 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