==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-SEP-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 21-JUN-10 3NLS . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR S.B.GABELLI,Y.KAWASAKI,E.FREIRE,L.M.AMZEL . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10053.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 127 64.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 6.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 73 36.9 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 . 20 10.1 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 . 7 3.5 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 1 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 0 RESIDUES PER ALPHA HELIX . 0 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 . 2 2 3 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 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 87 0, 0.0 198,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 161.1 -0.2 38.8 18.4 2 2 A Q E -A 198 0A 129 196,-0.2 2,-0.6 194,-0.0 196,-0.2 -0.972 360.0-163.4-110.1 123.9 -0.1 36.3 21.2 3 3 A I E -A 197 0A 36 194,-3.4 194,-2.7 -2,-0.5 2,-0.1 -0.926 6.2-149.5-112.7 119.2 0.8 32.8 20.1 4 4 A T - 0 0 68 -2,-0.6 3,-0.2 192,-0.2 192,-0.1 -0.309 13.0-132.2 -79.7 171.0 0.1 29.9 22.5 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.101 72.2 110.5-118.1 22.5 2.3 26.7 22.6 6 6 A W S S+ 0 0 196 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.826 93.7 16.5 -64.3 -32.4 -0.2 23.9 22.5 7 7 A K S S- 0 0 149 -3,-0.2 0, 0.0 1,-0.0 0, 0.0 -0.851 112.0 -63.1-130.6 171.4 1.0 23.2 19.0 8 8 A R - 0 0 133 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.321 51.1-122.0 -55.1 127.5 4.1 24.1 16.9 9 9 A P + 0 0 4 0, 0.0 15,-2.8 0, 0.0 2,-0.4 -0.520 47.2 170.8 -75.6 79.4 4.2 27.9 16.5 10 10 A L E +D 23 0B 71 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.762 6.0 175.6 -93.1 137.5 4.2 27.8 12.7 11 11 A V E -D 22 0B 14 11,-2.8 11,-2.6 -2,-0.4 2,-0.4 -0.902 33.0-106.1-133.6 163.7 3.8 31.0 10.6 12 12 A T E -D 21 0B 79 -2,-0.3 55,-1.0 9,-0.2 2,-0.3 -0.765 38.4-172.9 -89.2 132.6 3.9 32.1 7.0 13 13 A I E -DE 20 66B 1 7,-3.1 7,-2.0 -2,-0.4 2,-0.5 -0.865 19.4-139.9-120.2 156.9 6.9 34.0 5.9 14 14 A K E +DE 19 65B 105 51,-2.1 51,-1.8 -2,-0.3 2,-0.3 -0.989 32.5 160.0-115.5 125.4 7.9 35.8 2.7 15 15 A I E > -DE 18 64B 1 3,-2.8 3,-2.5 -2,-0.5 49,-0.1 -0.988 64.5 -6.8-147.6 131.3 11.5 35.4 1.6 16 16 A G T 3 S- 0 0 49 47,-0.6 21,-0.1 -2,-0.3 3,-0.1 0.823 129.0 -57.3 54.4 32.5 13.2 35.9 -1.8 17 17 A G T 3 S+ 0 0 66 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.532 117.3 111.9 75.1 11.3 9.8 36.4 -3.3 18 18 A Q E < -D 15 0B 76 -3,-2.5 -3,-2.8 2,-0.0 2,-0.4 -0.856 63.4-132.4-115.4 147.5 8.5 33.0 -2.0 19 19 A L E +D 14 0B 129 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.869 34.5 167.4 -95.4 132.4 5.9 32.1 0.6 20 20 A K E -D 13 0B 32 -7,-2.0 -7,-3.1 -2,-0.4 2,-0.4 -0.965 34.9-122.0-140.5 153.8 7.1 29.4 3.1 21 21 A E E +D 12 0B 105 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.807 38.5 177.6 -91.6 141.1 5.8 28.0 6.4 22 22 A A E -D 11 0B 1 -11,-2.6 -11,-2.8 -2,-0.4 2,-0.4 -0.975 28.5-114.5-146.6 159.5 8.4 28.3 9.3 23 23 A L E -Df 10 84B 14 60,-3.1 62,-3.0 -2,-0.3 2,-0.9 -0.787 21.5-131.5 -98.9 126.4 8.7 27.6 13.0 24 24 A L E - f 0 85B 0 -15,-2.8 2,-0.6 -2,-0.4 62,-0.1 -0.695 38.3-175.1 -76.2 108.3 9.1 30.4 15.5 25 25 A D > - 0 0 16 60,-2.7 3,-1.5 -2,-0.9 62,-0.3 -0.860 29.7-179.2-123.7 100.7 12.0 28.8 17.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.651 86.2 64.3 -73.3 -11.9 13.5 30.4 20.5 27 27 A G T 3 S+ 0 0 23 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.543 86.9 86.5 -81.8 -10.2 16.0 27.5 20.6 28 28 A A < - 0 0 18 -3,-1.5 59,-3.2 57,-0.2 60,-0.2 -0.841 59.8-162.0 -99.0 126.2 17.6 28.6 17.3 29 29 A D S S+ 0 0 81 -2,-0.5 59,-1.3 57,-0.2 2,-0.2 0.865 79.7 21.0 -68.0 -37.5 20.4 31.2 17.4 30 30 A D S S- 0 0 46 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.686 85.6 -98.7-127.6 179.5 19.8 31.8 13.7 31 31 A T - 0 0 0 43,-0.5 45,-2.9 -2,-0.2 2,-0.4 -0.847 34.4-173.1-106.1 130.6 17.3 31.4 10.9 32 32 A V E -gH 76 84B 3 52,-1.7 52,-2.9 -2,-0.4 2,-0.3 -0.996 1.9-173.1-132.3 132.1 17.6 28.4 8.5 33 33 A I E -g 77 0B 0 43,-2.7 45,-2.3 -2,-0.4 47,-0.2 -0.890 30.9-102.2-122.1 144.1 15.5 27.7 5.4 34 34 A E S S- 0 0 81 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.131 71.9 -50.2 -53.5 163.2 15.3 24.7 3.1 35 35 A E S S+ 0 0 115 43,-0.2 2,-0.3 42,-0.1 -1,-0.2 -0.090 81.9 133.9 -48.6 127.2 17.2 24.9 -0.2 36 36 A M - 0 0 16 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.951 54.9 -92.9-164.3 163.5 16.3 28.1 -2.1 37 37 A S + 0 0 95 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.675 39.4 177.2 -86.0 139.3 18.0 30.9 -4.1 38 38 A L - 0 0 12 -2,-0.3 2,-0.1 2,-0.1 24,-0.0 -0.981 28.3-108.3-137.9 152.3 19.0 34.1 -2.3 39 39 A P S S+ 0 0 94 0, 0.0 2,-0.0 0, 0.0 -23,-0.0 -0.377 70.7 19.8 -77.8 157.5 20.9 37.2 -3.6 40 40 A G S S- 0 0 65 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.207 95.4 -30.1 91.0-176.2 24.4 38.3 -2.8 41 41 A R - 0 0 232 19,-0.0 19,-0.6 -2,-0.0 2,-0.3 -0.366 54.9-172.2 -77.0 157.0 27.5 36.6 -1.4 42 42 A W E -I 59 0B 130 17,-0.2 17,-0.2 -2,-0.1 15,-0.0 -0.950 10.9-155.3-141.1 162.9 27.4 33.7 1.0 43 43 A K E -I 58 0B 114 15,-1.4 15,-3.0 -2,-0.3 2,-0.1 -0.986 30.5-101.1-135.9 151.2 29.9 31.7 3.1 44 44 A P E +I 57 0B 79 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.406 40.9 176.5 -72.4 151.8 29.7 28.1 4.4 45 45 A K E -I 56 0B 68 11,-2.1 11,-2.9 -2,-0.1 2,-0.4 -0.976 24.2-138.9-148.8 147.8 28.7 27.5 8.1 46 46 A M E -I 55 0B 113 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.968 20.8-169.8-109.4 134.6 28.1 24.4 10.2 47 47 A I E -I 54 0B 30 7,-2.4 7,-2.4 -2,-0.4 2,-0.3 -0.967 5.9-160.4-124.5 141.5 25.2 24.6 12.7 48 48 A G E +I 53 0B 42 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.894 26.5 123.1-127.3 151.7 24.5 22.1 15.4 49 49 A G E > -I 52 0B 20 3,-2.1 3,-2.4 -2,-0.3 100,-0.1 -0.770 69.0 -3.3-166.3-147.2 21.7 20.8 17.6 50 50 A I T 3 S+ 0 0 26 1,-0.3 101,-2.3 -2,-0.2 102,-0.7 -0.371 133.3 20.6 -61.2 131.9 20.0 17.5 18.4 51 51 A G T 3 S- 0 0 31 128,-0.3 2,-0.3 100,-0.2 -1,-0.3 0.333 121.3 -94.2 88.8 -8.6 21.4 14.9 16.1 52 52 A G E < -I 49 0B 26 -3,-2.4 -3,-2.1 100,-0.1 2,-0.3 -0.755 65.9 -18.8 106.5-146.8 24.6 16.9 15.5 53 53 A F E -I 48 0B 137 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.698 38.4-166.8-111.3 153.3 25.6 19.3 12.7 54 54 A I E -I 47 0B 22 -7,-2.4 -7,-2.4 -2,-0.3 2,-0.4 -0.966 26.9-118.1-127.9 153.1 24.5 20.3 9.2 55 55 A K E +I 46 0B 143 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.766 39.3 173.3 -90.4 131.9 26.3 22.4 6.6 56 56 A V E -I 45 0B 4 -11,-2.9 -11,-2.1 -2,-0.4 2,-0.5 -0.848 33.6-115.0-130.5 165.1 24.5 25.6 5.4 57 57 A R E -IJ 44 77B 53 20,-2.8 20,-2.2 -2,-0.3 2,-0.7 -0.914 28.6-143.3-100.2 129.2 25.1 28.7 3.3 58 58 A Q E -IJ 43 76B 30 -15,-3.0 -15,-1.4 -2,-0.5 2,-0.5 -0.859 18.0-175.9 -98.1 117.7 25.1 31.9 5.2 59 59 A Y E -IJ 42 75B 12 16,-2.6 16,-3.2 -2,-0.7 3,-0.3 -0.935 12.2-151.2-109.5 129.4 23.5 34.9 3.4 60 60 A D E + 0 0 66 -19,-0.6 14,-0.2 -2,-0.5 -19,-0.0 -0.616 66.9 21.6 -99.5 159.0 23.7 38.3 5.1 61 61 A Q E S+ 0 0 158 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.880 76.3 161.8 58.6 46.3 21.3 41.3 4.9 62 62 A I E - J 0 73B 10 11,-2.9 11,-1.8 -3,-0.3 2,-0.4 -0.841 33.8-135.6 -99.0 130.8 18.3 39.3 3.7 63 63 A I E + J 0 72B 101 -2,-0.5 -47,-0.6 9,-0.2 2,-0.3 -0.738 28.3 174.2 -86.1 128.7 14.8 40.9 4.0 64 64 A I E -EJ 15 71B 0 7,-2.2 7,-2.6 -2,-0.4 2,-0.5 -0.934 22.5-143.3-126.6 153.6 12.0 38.6 5.3 65 65 A E E -EJ 14 70B 71 -51,-1.8 -51,-2.1 -2,-0.3 2,-0.4 -0.993 17.0-179.0-117.8 129.5 8.4 39.3 6.3 66 66 A I E > S-EJ 13 69B 0 3,-2.6 3,-2.0 -2,-0.5 -53,-0.2 -0.969 73.2 -25.0-129.6 109.1 6.9 37.5 9.2 67 67 A C T 3 S- 0 0 59 -55,-1.0 -1,-0.1 -2,-0.4 3,-0.1 0.909 127.9 -46.9 55.1 45.8 3.2 38.3 10.1 68 68 A G T 3 S+ 0 0 56 1,-0.2 2,-0.7 0, 0.0 -1,-0.3 0.346 115.2 118.8 80.5 -9.0 3.4 41.7 8.4 69 69 A H E < - J 0 66B 67 -3,-2.0 -3,-2.6 24,-0.0 2,-0.3 -0.837 53.7-150.0 -96.8 116.3 6.6 42.5 10.2 70 70 A K E + J 0 65B 144 -2,-0.7 2,-0.3 -5,-0.2 -5,-0.2 -0.601 23.1 170.8 -75.2 137.0 9.6 43.2 7.9 71 71 A A E - J 0 64B 9 -7,-2.6 -7,-2.2 -2,-0.3 2,-0.4 -0.952 21.5-146.4-139.9 161.8 13.0 42.3 9.3 72 72 A I E + J 0 63B 86 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.989 39.9 107.1-129.2 141.1 16.5 42.2 7.9 73 73 A G E - 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