==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 08-JUN-10 3NDU . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR S.GEREMIA,F.M.OLAJUYIGBE,N.DEMITRI . 397 7 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19069.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 252 63.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 25 6.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 142 35.8 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 . 12 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 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 . 43 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 14 3.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 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 7 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 . 5 4 6 1 0 5 2 4 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 . 1 0 2 0 0 1 3 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 2 A P 0 0 113 0, 0.0 198,-2.9 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 151.4 8.6 -6.8 35.8 2 3 A Q E -A 198 0A 143 196,-0.2 2,-0.4 197,-0.1 196,-0.2 -0.992 360.0-154.9-124.9 130.2 12.2 -5.8 35.1 3 4 A I E -A 197 0A 43 194,-2.7 194,-2.2 -2,-0.4 2,-0.2 -0.908 4.6-147.8-109.0 127.1 13.2 -4.1 31.9 4 5 A T - 0 0 85 -2,-0.4 3,-0.3 192,-0.2 192,-0.1 -0.423 20.3-128.5 -82.1 176.1 16.6 -4.2 30.4 5 6 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.097 76.0 110.6-115.0 23.9 17.7 -1.1 28.5 6 7 A W S S+ 0 0 186 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.847 90.4 28.4 -67.9 -29.3 18.8 -2.6 25.2 7 8 A K S S- 0 0 171 -3,-0.3 0, 0.0 1,-0.1 0, 0.0 -0.784 111.3 -76.7-119.7 166.4 15.7 -0.9 23.7 8 9 A R - 0 0 135 -2,-0.3 2,-1.9 1,-0.1 119,-0.1 -0.409 49.7-116.5 -59.4 137.3 13.9 2.3 24.8 9 10 A P + 0 0 3 0, 0.0 15,-2.8 0, 0.0 2,-0.3 -0.515 51.3 167.9 -82.4 76.8 11.8 1.5 27.9 10 11 A L E +D 23 0B 71 -2,-1.9 2,-0.3 13,-0.2 13,-0.2 -0.710 6.6 173.0 -96.4 135.8 8.4 2.2 26.3 11 12 A V E -D 22 0B 25 11,-2.7 11,-2.6 -2,-0.3 2,-0.4 -0.901 35.4 -97.9-135.5 165.3 5.2 1.2 28.0 12 13 A T E -D 21 0B 85 -2,-0.3 55,-2.8 9,-0.2 2,-0.3 -0.740 40.5-177.5 -84.3 135.0 1.5 1.7 27.6 13 14 A I E -DE 20 66B 2 7,-3.2 7,-2.3 -2,-0.4 2,-0.4 -0.862 19.2-144.8-125.4 160.8 -0.2 4.4 29.6 14 15 A K E +DE 19 65B 95 51,-2.4 51,-2.4 -2,-0.3 2,-0.4 -0.988 27.2 162.8-124.6 124.6 -3.8 5.5 29.9 15 16 A I E > S+DE 18 64B 1 3,-2.4 3,-2.2 -2,-0.4 49,-0.1 -0.999 70.3 0.8-143.0 135.1 -4.4 9.3 30.4 16 17 A G T 3 S- 0 0 55 47,-0.6 3,-0.1 -2,-0.4 48,-0.1 0.741 131.0 -60.7 61.8 15.6 -7.7 11.1 29.9 17 18 A G T 3 S+ 0 0 72 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.461 114.8 116.3 87.1 5.8 -9.2 7.7 28.9 18 19 A Q E < -D 15 0B 101 -3,-2.2 -3,-2.4 0, 0.0 2,-0.4 -0.880 62.4-132.8-110.0 137.1 -6.8 7.3 26.0 19 20 A L E +D 14 0B 121 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.725 37.1 159.6 -84.7 137.9 -4.1 4.7 25.6 20 21 A K E -D 13 0B 33 -7,-2.3 -7,-3.2 -2,-0.4 2,-0.4 -0.906 38.2-109.4-146.0 170.3 -0.7 6.0 24.5 21 22 A E E +D 12 0B 128 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.854 37.7 175.9-102.1 143.2 3.0 4.9 24.6 22 23 A A E -D 11 0B 1 -11,-2.6 -11,-2.7 -2,-0.4 2,-0.5 -0.992 28.8-114.2-148.9 158.1 5.5 6.6 26.9 23 24 A L E -Df 10 84B 13 60,-3.1 62,-3.1 -2,-0.3 2,-0.7 -0.766 21.6-132.6 -93.5 127.4 9.1 6.3 28.0 24 25 A L E - f 0 85B 1 -15,-2.8 2,-0.6 -2,-0.5 62,-0.1 -0.692 35.7-172.7 -78.0 114.5 10.0 5.4 31.5 25 26 A D > + 0 0 2 60,-2.8 3,-1.6 -2,-0.7 62,-0.3 -0.818 29.2 177.5-126.0 97.8 12.6 8.1 32.2 26 27 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.709 86.1 62.0 -68.8 -16.5 14.7 8.2 35.3 27 28 A G T 3 S+ 0 0 2 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.395 89.3 84.4 -87.3 1.1 16.5 11.3 34.0 28 29 A A < - 0 0 0 -3,-1.6 59,-3.0 57,-0.2 60,-0.2 -0.898 57.4-163.5-107.4 128.7 13.3 13.4 34.0 29 30 A D S S+ 0 0 47 372,-2.4 59,-1.4 -2,-0.5 2,-0.2 0.850 77.9 36.6 -71.6 -34.1 12.0 15.1 37.1 30 31 A D S S- 0 0 46 371,-0.3 2,-0.5 57,-0.2 57,-0.2 -0.656 81.7-112.0-120.3 170.0 8.6 15.6 35.6 31 32 A T - 0 0 0 43,-0.4 45,-2.5 -2,-0.2 2,-0.4 -0.911 32.4-172.1-106.7 125.2 6.1 13.8 33.4 32 33 A V E -gH 76 84B 0 52,-1.7 52,-2.9 -2,-0.5 2,-0.4 -0.984 1.6-171.1-129.0 124.9 5.5 15.4 30.0 33 34 A I E -g 77 0B 0 43,-3.0 45,-2.4 -2,-0.4 47,-0.2 -0.876 30.0-101.9-117.6 143.8 2.8 14.3 27.6 34 35 A E E -g 78 0B 39 -2,-0.4 -1,-0.1 43,-0.2 49,-0.0 -0.204 60.8 -65.1 -59.2 156.0 2.3 15.4 24.0 35 36 A E S S+ 0 0 108 43,-0.5 2,-0.3 45,-0.2 -1,-0.2 -0.154 75.9 145.0 -46.9 127.7 -0.3 17.9 23.1 36 37 A M - 0 0 24 -3,-0.1 2,-0.6 2,-0.1 -3,-0.0 -0.939 57.6 -93.4-160.0 159.9 -3.8 16.5 23.8 37 38 A S + 0 0 117 -2,-0.3 -2,-0.0 -21,-0.0 0, 0.0 -0.765 50.9 170.5 -80.0 122.4 -7.2 17.5 24.9 38 39 A L - 0 0 13 -2,-0.6 -2,-0.1 2,-0.1 39,-0.0 -0.978 28.3-132.2-136.1 119.6 -7.1 16.8 28.7 39 40 A P + 0 0 104 0, 0.0 2,-0.1 0, 0.0 -23,-0.1 -0.421 62.0 74.9 -72.1 153.8 -10.0 18.0 31.0 40 41 A G S S- 0 0 52 2,-0.0 2,-0.2 22,-0.0 -2,-0.1 -0.393 83.3 -70.0 126.2 157.5 -8.9 19.8 34.2 41 42 A R + 0 0 180 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.561 54.4 176.3 -75.2 146.5 -7.6 23.1 35.3 42 43 A W - 0 0 117 -2,-0.2 17,-0.2 17,-0.2 15,-0.1 -0.915 20.7-149.0-143.7 171.7 -4.1 24.0 34.4 43 44 A K E -I 58 0B 88 15,-1.6 15,-3.3 -2,-0.3 2,-0.1 -0.984 32.8 -97.6-140.1 154.3 -1.5 26.8 34.6 44 45 A P E +I 57 0B 82 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.376 46.2 167.1 -71.4 145.2 1.4 27.7 32.3 45 46 A K E -I 56 0B 87 11,-2.0 11,-3.3 -2,-0.1 2,-0.4 -0.990 30.4-132.6-149.1 151.7 4.9 26.5 33.1 46 47 A M E -I 55 0B 96 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.889 23.6-172.1-100.7 141.5 8.3 26.3 31.5 47 48 A I E -I 54 0B 4 7,-2.4 7,-2.6 -2,-0.4 2,-0.3 -0.986 11.1-139.6-133.0 147.1 10.2 23.1 31.7 48 49 A G E +I 53 0B 4 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.740 29.7 143.6-114.6 156.9 13.8 22.4 30.6 49 50 A G E > -I 52 0B 4 3,-2.3 3,-1.3 -2,-0.3 2,-0.3 -0.743 65.1 -42.9-155.8-161.4 15.8 19.8 28.9 50 51 A I T 3 S+ 0 0 17 1,-0.2 101,-2.5 -2,-0.2 102,-0.4 -0.633 129.1 36.4 -75.6 146.4 18.7 19.7 26.4 51 52 A G T 3 S- 0 0 35 128,-0.3 2,-0.3 -2,-0.3 -1,-0.2 0.266 124.5 -85.1 96.2 -15.9 18.0 22.3 23.8 52 53 A G E < -I 49 0B 30 -3,-1.3 -3,-2.3 100,-0.1 2,-0.3 -0.835 66.8 -35.2 118.8-160.3 16.5 24.7 26.3 53 54 A F E -I 48 0B 120 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.776 41.1-156.9-109.9 152.8 12.9 25.1 27.8 54 55 A I E -I 47 0B 23 -7,-2.6 -7,-2.4 -2,-0.3 2,-0.4 -0.915 24.0-115.7-122.3 152.2 9.4 24.6 26.4 55 56 A K E +I 46 0B 142 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.748 43.0 171.2 -88.3 131.8 6.1 26.1 27.5 56 57 A V E -I 45 0B 5 -11,-3.3 -11,-2.0 -2,-0.4 2,-0.6 -0.835 37.8-107.7-132.1 170.0 3.7 23.5 28.8 57 58 A R E -IJ 44 77B 46 20,-3.0 20,-2.5 -2,-0.3 2,-0.7 -0.919 31.9-146.2 -98.7 120.6 0.3 23.3 30.6 58 59 A Q E -IJ 43 76B 28 -15,-3.3 -15,-1.6 -2,-0.6 2,-0.5 -0.819 16.3-174.7 -91.1 115.8 0.7 22.1 34.2 59 60 A Y E - J 0 75B 7 16,-2.8 16,-2.5 -2,-0.7 3,-0.4 -0.946 10.1-154.4-106.6 121.9 -2.2 19.9 35.4 60 61 A D E + 0 0 73 -2,-0.5 14,-0.2 -19,-0.5 -19,-0.1 -0.650 69.3 18.0 -94.1 156.3 -2.2 18.8 39.0 61 62 A Q E S+ 0 0 161 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.872 77.5 165.2 54.8 49.8 -3.8 15.7 40.4 62 63 A I E - J 0 73B 20 11,-2.6 11,-2.2 -3,-0.4 2,-0.5 -0.789 34.5-132.4 -95.4 135.2 -4.3 13.9 37.1 63 64 A I E + J 0 72B 109 -2,-0.4 -47,-0.6 9,-0.2 2,-0.3 -0.772 35.7 168.2 -87.6 127.3 -5.1 10.2 37.3 64 65 A I E -EJ 15 71B 2 7,-2.9 7,-2.6 -2,-0.5 2,-0.5 -0.993 28.1-142.0-139.1 144.5 -2.9 8.2 35.0 65 66 A E E -EJ 14 70B 59 -51,-2.4 -51,-2.4 -2,-0.3 2,-0.5 -0.943 15.2-168.3-111.8 135.0 -2.2 4.4 34.6 66 67 A I E > S-EJ 13 69B 0 3,-2.9 3,-2.2 -2,-0.5 -53,-0.2 -0.972 71.9 -28.5-125.6 109.7 1.3 3.4 33.8 67 68 A A T 3 S- 0 0 39 -55,-2.8 -54,-0.1 -2,-0.5 -1,-0.1 0.874 129.2 -45.2 49.2 42.8 1.9 -0.2 32.7 68 69 A G T 3 S+ 0 0 55 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.292 116.5 115.4 88.1 -7.7 -1.2 -1.2 34.7 69 70 A H E < - 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