==== 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 08-MAR-07 2P3A . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR M.SANCHES,S.KRAUCHENCO,N.H.MARTINS,A.GUSTCHINA,A.WLODAWER, . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9869.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 138 69.7 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 . 72 36.4 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 . 34 17.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 6.1 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 1 0 0 1 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 . 3 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 77 0, 0.0 198,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 156.8 38.9 -8.5 2.1 2 2 A Q E -A 198 0A 127 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.942 360.0-163.3-101.3 132.5 38.4 -6.1 -0.7 3 3 A I E -A 197 0A 33 194,-3.5 194,-2.6 -2,-0.5 2,-0.1 -0.960 4.3-155.4-119.3 117.2 35.0 -6.6 -2.3 4 4 A T - 0 0 73 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.355 19.5-127.7 -81.0 177.4 34.3 -5.2 -5.8 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.188 76.1 110.0-121.9 21.1 30.7 -4.5 -6.6 6 6 A W S S+ 0 0 165 185,-0.1 2,-0.2 184,-0.1 -1,-0.2 0.789 93.2 31.8 -61.7 -26.1 30.1 -6.4 -9.9 7 7 A K S S- 0 0 156 -3,-0.3 0, 0.0 3,-0.0 0, 0.0 -0.787 111.7 -78.5-118.4 166.7 28.0 -8.7 -7.7 8 8 A R - 0 0 139 -2,-0.2 2,-2.1 1,-0.1 119,-0.1 -0.548 51.4-117.2 -63.4 130.0 25.9 -8.0 -4.6 9 9 A P + 0 0 3 0, 0.0 15,-3.0 0, 0.0 2,-0.3 -0.513 47.6 177.1 -72.4 79.7 28.4 -7.8 -1.8 10 10 A L E -D 23 0B 69 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.630 7.6-178.0 -90.2 140.8 27.1 -10.8 0.2 11 11 A V E -D 22 0B 0 11,-2.9 11,-2.9 -2,-0.3 2,-0.5 -0.953 29.5-114.3-131.8 156.1 28.8 -12.0 3.3 12 12 A T E -D 21 0B 59 -2,-0.3 55,-1.9 9,-0.2 56,-0.3 -0.833 36.3-171.3 -93.0 124.9 28.1 -14.9 5.6 13 13 A I E -DE 20 66B 1 7,-3.0 7,-2.5 -2,-0.5 2,-0.5 -0.757 16.3-147.7-113.3 157.0 27.0 -13.8 9.1 14 14 A K E +DE 19 65B 98 51,-2.2 51,-2.7 -2,-0.3 2,-0.3 -0.996 29.4 158.7-122.7 128.3 26.5 -15.8 12.2 15 15 A I E > -DE 18 64B 2 3,-2.6 3,-2.3 -2,-0.5 49,-0.1 -0.945 65.1 -1.1-153.0 136.0 23.9 -14.6 14.5 16 16 A G T 3 S- 0 0 44 47,-0.6 3,-0.1 -2,-0.3 21,-0.1 0.831 129.2 -59.3 53.9 35.9 21.9 -16.3 17.3 17 17 A G T 3 S+ 0 0 73 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.515 116.4 113.3 73.3 7.3 23.8 -19.5 16.4 18 18 A Q E < -D 15 0B 66 -3,-2.3 -3,-2.6 2,-0.0 2,-0.4 -0.884 62.6-132.9-115.0 147.5 22.5 -19.4 12.9 19 19 A L E +D 14 0B 128 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.810 32.7 166.2-100.0 136.0 24.3 -18.8 9.6 20 20 A K E -D 13 0B 42 -7,-2.5 -7,-3.0 -2,-0.4 2,-0.4 -0.911 34.6-124.3-140.8 157.0 22.9 -16.4 7.2 21 21 A E E -D 12 0B 109 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.904 35.8-177.4-100.5 145.2 24.0 -14.6 4.1 22 22 A A E -D 11 0B 2 -11,-2.9 -11,-2.9 -2,-0.4 2,-0.5 -0.971 27.2-115.8-145.1 151.3 23.6 -10.8 4.3 23 23 A L E -Df 10 84B 15 60,-3.2 62,-3.5 -2,-0.3 2,-0.8 -0.780 21.7-133.1 -91.9 125.8 24.2 -7.9 2.0 24 24 A L E - f 0 85B 0 -15,-3.0 2,-0.6 -2,-0.5 62,-0.2 -0.712 37.2-172.6 -74.2 113.2 26.9 -5.4 3.0 25 25 A D > - 0 0 15 60,-2.9 3,-1.6 -2,-0.8 62,-0.3 -0.847 29.4-178.9-127.0 99.1 24.7 -2.4 2.5 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.656 87.4 61.3 -71.9 -14.0 26.2 1.1 2.6 27 27 A G T 3 S+ 0 0 23 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.232 89.9 86.2 -90.5 10.2 22.7 2.6 1.9 28 28 A A < - 0 0 14 -3,-1.6 59,-3.1 57,-0.2 60,-0.2 -0.963 56.3-169.1-115.8 120.2 21.4 1.0 5.1 29 29 A D S S+ 0 0 48 -2,-0.5 59,-1.7 57,-0.2 2,-0.2 0.917 78.2 33.0 -69.1 -40.4 21.7 2.9 8.3 30 30 A D S S- 0 0 36 57,-0.2 2,-0.5 56,-0.2 57,-0.2 -0.554 87.3-106.1-116.1 171.1 20.7 -0.1 10.3 31 31 A T - 0 0 0 43,-0.5 45,-2.9 -2,-0.2 2,-0.5 -0.866 34.0-172.2-106.2 127.3 21.0 -3.9 10.0 32 32 A V E -gH 76 84B 8 52,-2.0 52,-3.6 -2,-0.5 2,-0.3 -0.988 1.5-173.3-128.6 121.2 17.8 -5.7 9.0 33 33 A L E -g 77 0B 0 43,-3.5 45,-2.3 -2,-0.5 47,-0.3 -0.848 29.2-104.2-114.2 151.4 17.5 -9.4 9.0 34 34 A E - 0 0 77 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.155 67.7 -57.6 -59.9 161.5 14.7 -11.7 7.8 35 35 A E S S+ 0 0 117 43,-0.3 2,-0.3 45,-0.2 -1,-0.2 -0.195 76.6 155.5 -45.1 123.7 12.5 -13.3 10.4 36 36 A M - 0 0 6 -3,-0.2 2,-0.9 2,-0.0 -3,-0.1 -0.988 50.6 -99.4-156.1 147.1 14.6 -15.2 12.8 37 37 A A + 0 0 75 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.629 45.8 173.5 -69.6 105.4 14.5 -16.5 16.3 38 38 A L - 0 0 19 -2,-0.9 2,-0.1 2,-0.1 -2,-0.0 -0.921 28.0-125.6-107.5 145.1 16.5 -14.1 18.4 39 39 A P + 0 0 96 0, 0.0 2,-0.0 0, 0.0 -23,-0.0 -0.501 63.8 25.8 -79.8 157.9 16.6 -14.5 22.1 40 40 A G S S- 0 0 66 -2,-0.1 -2,-0.1 19,-0.0 2,-0.0 -0.172 90.3 -30.9 96.7-175.6 15.7 -11.6 24.4 41 41 A K - 0 0 181 19,-0.1 2,-0.3 -2,-0.0 19,-0.2 -0.259 51.8-175.9 -76.2 165.1 13.6 -8.3 24.6 42 42 A W - 0 0 125 17,-0.1 17,-0.2 -2,-0.0 15,-0.1 -0.947 19.2-136.1-153.0 168.7 12.9 -6.0 21.7 43 43 A K E -I 58 0B 155 15,-1.6 15,-3.5 -2,-0.3 2,-0.2 -0.985 31.9-109.1-128.6 143.6 11.3 -2.7 20.8 44 44 A P E +I 57 0B 106 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.530 46.5 167.8 -73.0 135.8 9.0 -2.0 17.8 45 45 A R E -I 56 0B 97 11,-2.7 11,-3.2 -2,-0.2 2,-0.4 -0.906 25.7-138.6-141.9 164.1 10.6 0.1 15.2 46 46 A M E -I 55 0B 101 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.990 12.3-165.4-128.8 140.9 9.9 1.1 11.6 47 47 A I E -I 54 0B 15 7,-2.3 7,-1.7 -2,-0.4 2,-0.4 -0.959 11.7-141.7-122.3 149.4 12.3 1.4 8.7 48 48 A G E +I 53 0B 46 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.863 26.4 159.0-112.7 144.4 11.7 3.1 5.5 49 49 A G - 0 0 23 3,-2.9 2,-0.3 101,-0.4 100,-0.1 -0.571 55.2 -40.3-132.8-163.2 12.9 1.9 2.1 50 50 A I S S- 0 0 23 -2,-0.2 2,-2.0 1,-0.2 102,-1.4 -0.572 125.2 -9.1 -63.2 127.6 12.1 2.4 -1.5 51 51 A G B S+K 151 0C 49 128,-0.3 2,-0.2 -2,-0.3 100,-0.2 -0.375 126.5 34.3 82.3 -60.2 8.3 2.4 -1.7 52 52 A G - 0 0 17 -2,-2.0 -3,-2.9 98,-1.4 2,-0.4 -0.516 61.8-125.4-127.6-173.7 7.3 1.4 1.8 53 53 A F E -I 48 0B 153 -5,-0.2 2,-0.4 -2,-0.2 -5,-0.2 -0.973 26.7-160.9-136.6 115.1 7.9 1.3 5.6 54 54 A V E -I 47 0B 18 -7,-1.7 -7,-2.3 -2,-0.4 2,-0.3 -0.797 18.7-124.2-106.0 141.4 8.0 -2.0 7.5 55 55 A K E +I 46 0B 149 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.623 38.3 179.4 -73.6 137.3 7.6 -2.6 11.2 56 56 A V E -I 45 0B 5 -11,-3.2 -11,-2.7 -2,-0.3 2,-0.5 -0.903 31.3-114.0-136.1 164.6 10.6 -4.4 12.6 57 57 A R E -IJ 44 77B 52 20,-2.8 20,-2.5 -2,-0.3 2,-0.7 -0.908 29.0-144.1-100.7 124.4 11.7 -5.6 16.0 58 58 A Q E -IJ 43 76B 43 -15,-3.5 -15,-1.6 -2,-0.5 2,-0.5 -0.827 16.2-173.8 -93.5 118.4 14.7 -3.8 17.3 59 59 A Y E - J 0 75B 10 16,-3.0 16,-2.7 -2,-0.7 3,-0.3 -0.954 11.4-152.1-108.2 125.3 17.2 -5.9 19.3 60 60 A D E + 0 0 78 -2,-0.5 14,-0.2 14,-0.2 13,-0.1 -0.617 69.0 12.2 -93.6 154.6 20.0 -4.1 21.0 61 61 A Q E S+ 0 0 144 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.851 79.0 164.8 51.4 48.2 23.5 -5.4 21.8 62 62 A I E - J 0 73B 18 11,-2.8 11,-2.6 -3,-0.3 2,-0.3 -0.839 36.7-124.1 -95.0 129.8 23.2 -8.6 19.6 63 63 A P E + J 0 72B 83 0, 0.0 -47,-0.6 0, 0.0 2,-0.3 -0.561 36.0 171.4 -72.1 129.8 26.4 -10.5 18.8 64 64 A I E -EJ 15 71B 4 7,-2.8 7,-3.2 -2,-0.3 2,-0.6 -0.995 25.8-150.3-136.9 142.2 27.0 -11.0 15.1 65 65 A E E -EJ 14 70B 41 -51,-2.7 -51,-2.2 -2,-0.3 2,-0.6 -0.977 17.3-168.1-113.2 120.3 30.0 -12.4 13.4 66 66 A I E > S-EJ 13 69B 0 3,-3.3 3,-1.8 -2,-0.6 -53,-0.2 -0.968 72.2 -28.5-115.6 114.6 30.2 -10.8 9.9 67 67 A X T 3 S- 0 0 103 -55,-1.9 -1,-0.2 -2,-0.6 -54,-0.1 0.870 129.7 -44.2 44.4 47.8 32.7 -12.4 7.7 68 68 A G T 3 S+ 0 0 54 -56,-0.3 2,-0.6 1,-0.2 -1,-0.3 0.572 115.0 114.9 82.5 8.5 34.8 -13.5 10.7 69 69 A H E < - J 0 66B 65 -3,-1.8 -3,-3.3 2,-0.0 2,-0.5 -0.964 58.8-145.1-112.8 116.7 34.6 -10.2 12.5 70 70 A K E + J 0 65B 157 -2,-0.6 2,-0.3 -5,-0.3 -5,-0.2 -0.705 30.6 161.3 -81.0 127.9 32.7 -10.4 15.8 71 71 A V E - J 0 64B 11 -7,-3.2 -7,-2.8 -2,-0.5 2,-0.4 -0.843 27.2-144.8-136.1 172.2 30.7 -7.3 16.4 72 72 A I E + J 0 63B 94 -2,-0.3 2,-0.3 -9,-0.2 -11,-0.1 -0.984 40.1 113.8-144.3 126.7 27.8 -6.5 18.7 73 73 A G E - 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