==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JUN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 02-JUN-11 3SAC . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR C.A.SCHIFFER,M.N.L.NALAM . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9822.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 128 64.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 7.1 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 . 23 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 6.6 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 2 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 RESIDUES PER ALPHA HELIX . 0 2 2 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 4 1 0 0 2 2 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 70 0, 0.0 198,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 166.0 27.6 22.2 34.5 2 2 A Q E -A 198 0A 127 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.939 360.0-163.8-101.8 130.1 23.9 22.7 34.3 3 3 A I E -A 197 0A 31 194,-3.1 194,-2.5 -2,-0.5 2,-0.1 -0.969 3.5-153.8-121.3 120.4 22.9 25.8 32.4 4 4 A T - 0 0 66 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.368 14.7-132.0 -85.2 172.9 19.4 27.3 32.6 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.182 76.5 103.4-122.8 17.6 17.9 29.4 29.8 6 6 A W S S+ 0 0 185 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.766 96.4 34.6 -67.7 -22.9 16.5 32.5 31.5 7 7 A K S S- 0 0 167 -3,-0.2 0, 0.0 180,-0.0 0, 0.0 -0.860 110.0 -81.3-120.2 163.2 19.7 34.2 30.1 8 8 A R - 0 0 130 -2,-0.3 2,-2.4 1,-0.1 119,-0.1 -0.411 44.7-119.7 -59.3 132.9 21.6 33.5 26.9 9 9 A P + 0 0 4 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.428 51.2 164.2 -78.2 69.6 23.9 30.5 27.4 10 10 A L E +D 23 0B 57 -2,-2.4 2,-0.3 13,-0.2 13,-0.2 -0.744 9.2 176.0 -88.3 133.2 27.1 32.4 26.7 11 11 A V E -D 22 0B 14 11,-2.8 11,-2.6 -2,-0.4 2,-0.4 -0.920 33.6-103.9-133.8 159.8 30.3 30.7 27.8 12 12 A T E -D 21 0B 83 -2,-0.3 55,-2.1 9,-0.2 2,-0.3 -0.726 37.0-169.9 -84.6 131.0 34.0 31.4 27.6 13 13 A I E -DE 20 66B 0 7,-3.0 7,-2.1 -2,-0.4 2,-0.5 -0.862 14.8-142.9-115.4 153.7 35.9 29.4 24.9 14 14 A R E +DE 19 65B 146 51,-2.1 51,-2.2 -2,-0.3 2,-0.4 -0.988 27.9 163.2-117.2 123.3 39.6 29.1 24.4 15 15 A I E > -D 18 0B 0 3,-2.6 3,-2.0 -2,-0.5 49,-0.1 -0.974 69.6 -11.8-143.0 122.4 40.8 28.9 20.8 16 16 A G T 3 S- 0 0 63 47,-0.4 3,-0.1 -2,-0.4 48,-0.1 0.837 127.6 -55.8 58.3 34.9 44.4 29.5 19.6 17 17 A G T 3 S+ 0 0 55 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.511 116.0 117.6 76.1 5.6 45.3 30.9 23.0 18 18 A Q E < -D 15 0B 115 -3,-2.0 -3,-2.6 2,-0.0 2,-0.5 -0.831 58.7-139.5-107.2 141.9 42.5 33.5 22.7 19 19 A L E +D 14 0B 130 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.889 29.6 168.4-100.1 130.9 39.5 33.8 25.0 20 20 A K E -D 13 0B 52 -7,-2.1 -7,-3.0 -2,-0.5 2,-0.4 -0.919 34.6-119.6-134.9 157.9 36.2 34.5 23.4 21 21 A E E +D 12 0B 120 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.883 37.5 178.6 -97.8 132.8 32.5 34.5 24.4 22 22 A A E -D 11 0B 0 -11,-2.6 -11,-2.8 -2,-0.4 2,-0.5 -0.977 27.1-120.8-139.3 151.9 30.3 32.1 22.5 23 23 A L E -Df 10 84B 14 60,-2.9 62,-2.9 -2,-0.3 2,-0.7 -0.779 20.7-131.1 -96.0 123.3 26.7 31.0 22.5 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.5 62,-0.2 -0.662 35.3-173.9 -72.2 115.1 25.8 27.4 23.1 25 25 A D > + 0 0 18 60,-2.7 3,-1.9 -2,-0.7 62,-0.3 -0.833 25.9 179.3-127.8 92.7 23.3 26.9 20.2 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.705 85.3 62.3 -67.4 -17.4 21.4 23.7 19.9 27 27 A G T 3 S+ 0 0 22 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.430 88.8 86.2 -85.6 0.7 19.7 25.0 16.8 28 28 A A < - 0 0 13 -3,-1.9 59,-2.9 57,-0.2 60,-0.2 -0.898 57.8-165.0-105.1 125.1 23.0 25.3 14.9 29 29 A D S S+ 0 0 52 -2,-0.5 59,-1.2 57,-0.2 2,-0.3 0.845 78.1 41.5 -67.2 -35.7 24.4 22.3 13.1 30 30 A D S S- 0 0 51 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.736 82.5-114.9-116.6 159.7 27.8 24.0 12.9 31 31 A T - 0 0 0 43,-0.5 45,-2.6 -2,-0.3 2,-0.4 -0.852 37.2-175.1 -93.5 122.7 30.1 26.0 15.0 32 32 A V E -gH 76 84B 2 52,-1.6 52,-2.8 -2,-0.5 2,-0.3 -0.985 4.2-169.6-129.2 120.5 30.5 29.5 13.5 33 33 A L E -g 77 0B 0 43,-3.2 45,-2.4 -2,-0.4 47,-0.2 -0.829 27.5-105.8-110.8 148.1 32.8 32.2 14.8 34 34 A E - 0 0 90 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.167 67.8 -53.1 -61.0 162.1 33.1 35.8 13.9 35 35 A E S S+ 0 0 119 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.081 80.6 137.8 -45.1 127.6 36.0 37.0 11.7 36 36 A M - 0 0 22 -3,-0.2 2,-0.5 2,-0.0 -3,-0.1 -0.960 53.2 -97.2-161.9 165.0 39.3 35.9 13.1 37 37 A N + 0 0 146 -2,-0.3 -2,-0.0 40,-0.0 0, 0.0 -0.822 38.2 173.0 -94.4 130.4 42.6 34.4 12.0 38 38 A L - 0 0 21 -2,-0.5 2,-0.1 2,-0.1 -2,-0.0 -0.988 27.2-121.7-129.9 143.6 43.2 30.7 12.2 39 39 A P + 0 0 108 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.342 65.1 38.7 -81.9 166.9 46.2 28.9 10.8 40 40 A G S S- 0 0 63 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.183 95.8 -36.0 90.5 178.0 46.3 26.0 8.3 41 41 A K - 0 0 96 -2,-0.1 19,-0.4 19,-0.0 2,-0.3 -0.355 56.4-179.3 -71.8 150.5 44.3 25.3 5.1 42 42 A W - 0 0 125 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.943 15.1-141.8-140.1 164.0 40.7 26.2 4.8 43 43 A K E -I 58 0B 120 15,-1.5 15,-2.8 -2,-0.3 2,-0.1 -0.986 26.3-105.2-129.2 146.4 38.0 25.8 2.2 44 44 A P E +I 57 0B 101 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.413 45.3 171.3 -60.9 138.4 35.2 28.1 1.1 45 45 A K E -I 56 0B 80 11,-2.3 11,-2.9 -2,-0.1 2,-0.4 -0.953 24.5-139.8-143.8 157.5 31.8 26.9 2.2 46 46 A M E -I 55 0B 123 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.981 19.9-177.6-120.3 139.6 28.2 28.3 2.3 47 47 A I E -I 54 0B 14 7,-2.0 7,-2.6 -2,-0.4 2,-0.4 -0.957 15.6-136.1-132.9 155.8 25.8 28.0 5.1 48 48 A G E +I 53 0B 45 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.899 24.0 164.8-117.6 138.6 22.2 29.0 5.7 49 49 A G E > -I 52 0B 24 3,-2.7 3,-0.9 -2,-0.4 102,-0.1 -0.474 59.1 -63.1-128.0-158.3 20.5 30.6 8.6 50 50 A I T 3 S+ 0 0 33 1,-0.2 101,-0.2 -2,-0.2 3,-0.1 0.807 131.9 41.2 -65.5 -28.3 17.2 32.4 9.3 51 51 A G T 3 S- 0 0 25 99,-2.3 2,-0.3 1,-0.3 100,-0.2 0.389 121.2 -87.2-104.2 2.7 18.0 35.3 7.0 52 52 A G E < -I 49 0B 27 -3,-0.9 -3,-2.7 98,-0.6 -1,-0.3 -0.894 64.3 -29.4 125.1-156.7 19.6 33.5 4.1 53 53 A F E -I 48 0B 151 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.740 44.9-174.6-108.9 147.2 23.0 32.2 3.1 54 54 A I E -I 47 0B 22 -7,-2.6 -7,-2.0 -2,-0.3 2,-0.4 -0.924 26.6-115.0-131.4 159.1 26.5 33.4 3.8 55 55 A K E +I 46 0B 160 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.802 38.5 174.9 -91.2 135.7 30.0 32.5 2.8 56 56 A V E -I 45 0B 7 -11,-2.9 -11,-2.3 -2,-0.4 2,-0.5 -0.868 32.7-117.1-133.3 166.1 32.3 31.1 5.5 57 57 A R E -IJ 44 77B 42 20,-2.4 20,-2.3 -2,-0.3 2,-0.6 -0.945 29.3-144.0-103.0 126.7 35.9 29.7 5.7 58 58 A Q E -IJ 43 76B 28 -15,-2.8 -15,-1.5 -2,-0.5 2,-0.5 -0.842 16.9-175.4 -98.5 119.2 35.9 26.0 6.9 59 59 A Y E - J 0 75B 6 16,-2.9 16,-2.9 -2,-0.6 3,-0.3 -0.956 12.9-150.9-110.7 129.6 38.8 25.0 9.2 60 60 A D E + 0 0 81 -2,-0.5 14,-0.2 -19,-0.4 13,-0.1 -0.659 66.6 13.6-101.4 154.1 39.0 21.3 10.2 61 61 A Q E S+ 0 0 163 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.875 77.0 161.6 54.6 47.2 40.4 19.7 13.3 62 62 A I E - J 0 73B 22 11,-2.8 11,-2.1 -3,-0.3 2,-0.3 -0.858 36.4-129.3 -97.2 125.7 40.6 22.9 15.4 63 63 A P E + J 0 72B 83 0, 0.0 -47,-0.4 0, 0.0 2,-0.4 -0.579 30.7 174.0 -73.0 133.5 40.9 22.5 19.2 64 64 A I E - J 0 71B 4 7,-2.4 7,-2.0 -2,-0.3 2,-0.6 -0.990 22.9-148.7-135.2 134.3 38.5 24.5 21.3 65 65 A E E -EJ 14 70B 87 -51,-2.2 -51,-2.1 -2,-0.4 2,-0.7 -0.921 16.4-163.0-101.6 118.2 38.1 24.3 25.0 66 66 A I E > S-EJ 13 69B 0 3,-3.2 3,-2.0 -2,-0.6 -53,-0.2 -0.901 71.3 -31.2-110.3 106.7 34.5 25.1 25.8 67 67 A C T 3 S- 0 0 59 -55,-2.1 -1,-0.2 -2,-0.7 -54,-0.1 0.885 128.7 -44.5 50.2 42.3 33.9 26.0 29.5 68 68 A G T 3 S+ 0 0 55 1,-0.2 2,-0.5 -56,-0.2 -1,-0.3 0.380 116.1 114.8 87.7 -3.1 36.8 23.6 30.4 69 69 A H E < - 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