==== 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 3SAA . 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) . 9765.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 126 63.6 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 . 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 . 24 12.1 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 . 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 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 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 74 0, 0.0 198,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 171.0 2.4 6.8 -34.8 2 2 A Q E -A 198 0A 131 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.930 360.0-162.0-102.6 131.0 -1.3 6.3 -34.5 3 3 A I E -A 197 0A 31 194,-3.3 194,-2.5 -2,-0.5 2,-0.1 -0.969 3.3-152.5-121.9 120.9 -2.4 3.1 -32.6 4 4 A T - 0 0 70 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.465 15.3-130.7 -85.9 169.8 -5.9 1.6 -32.9 5 5 A L S S+ 0 0 0 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.218 78.0 100.7-117.3 16.6 -7.4 -0.5 -30.1 6 6 A W S S+ 0 0 185 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.806 95.4 36.5 -69.0 -26.0 -8.7 -3.7 -31.6 7 7 A K S S- 0 0 67 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.823 109.3 -83.0-118.0 160.1 -5.5 -5.2 -30.3 8 8 A R - 0 0 141 -2,-0.3 2,-2.5 1,-0.1 119,-0.1 -0.402 44.6-118.4 -57.1 131.6 -3.6 -4.5 -27.0 9 9 A P + 0 0 4 0, 0.0 15,-2.8 0, 0.0 2,-0.4 -0.367 51.7 164.6 -76.7 68.6 -1.4 -1.5 -27.5 10 10 A L E +D 23 0B 84 -2,-2.5 2,-0.3 13,-0.2 13,-0.2 -0.706 9.2 177.1 -86.6 132.1 1.9 -3.4 -26.8 11 11 A V E -D 22 0B 12 11,-2.9 11,-2.8 -2,-0.4 2,-0.4 -0.934 33.1-106.6-130.5 157.6 5.2 -1.6 -27.8 12 12 A T E -D 21 0B 63 -2,-0.3 55,-2.1 9,-0.2 2,-0.3 -0.711 37.1-170.3 -80.6 131.1 8.9 -2.4 -27.6 13 13 A I E -DE 20 66B 0 7,-2.8 7,-1.9 -2,-0.4 2,-0.5 -0.877 16.1-140.8-118.0 154.2 10.7 -0.3 -25.0 14 14 A R E +DE 19 65B 148 51,-2.3 51,-2.0 -2,-0.3 2,-0.4 -0.970 28.8 162.3-116.9 115.2 14.5 0.0 -24.4 15 15 A I E > S-D 18 0B 1 3,-2.1 3,-1.1 -2,-0.5 49,-0.1 -0.964 74.3 -10.6-136.2 113.1 15.6 0.2 -20.7 16 16 A G T 3 S- 0 0 66 -2,-0.4 3,-0.1 47,-0.3 -1,-0.1 0.828 125.7 -60.0 69.0 33.2 19.2 -0.5 -19.7 17 17 A G T 3 S+ 0 0 54 1,-0.3 2,-0.4 0, 0.0 -1,-0.2 0.547 113.9 119.5 70.1 6.5 20.0 -1.8 -23.2 18 18 A Q E < -D 15 0B 116 -3,-1.1 -3,-2.1 2,-0.0 2,-0.4 -0.858 58.7-139.0-101.3 136.9 17.3 -4.5 -22.7 19 19 A L E +D 14 0B 129 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.841 29.8 166.1 -93.6 136.5 14.3 -4.7 -25.0 20 20 A K E -D 13 0B 54 -7,-1.9 -7,-2.8 -2,-0.4 2,-0.5 -0.916 35.4-118.9-139.4 157.6 10.9 -5.5 -23.4 21 21 A E E -D 12 0B 99 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.902 35.4-179.1-100.2 134.9 7.3 -5.3 -24.5 22 22 A A E -D 11 0B 0 -11,-2.8 -11,-2.9 -2,-0.5 2,-0.5 -0.972 25.1-121.0-134.5 148.7 5.1 -2.9 -22.5 23 23 A L E -Df 10 84B 13 60,-3.0 62,-2.9 -2,-0.3 2,-0.8 -0.786 21.0-127.8 -92.1 124.7 1.5 -2.0 -22.7 24 24 A L E - f 0 85B 0 -15,-2.8 2,-0.6 -2,-0.5 62,-0.1 -0.628 36.1-175.1 -70.0 110.1 0.4 1.6 -23.2 25 25 A D > + 0 0 18 60,-2.5 3,-2.0 -2,-0.8 62,-0.3 -0.802 24.2 177.9-123.3 91.8 -2.0 2.1 -20.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 61,-0.1 0.728 84.6 62.7 -67.6 -20.9 -3.9 5.4 -20.0 27 27 A G T 3 S+ 0 0 21 96,-0.1 2,-0.5 81,-0.1 -1,-0.3 0.420 88.9 86.4 -79.7 0.9 -5.7 4.0 -16.9 28 28 A A < - 0 0 13 -3,-2.0 59,-2.8 57,-0.2 60,-0.2 -0.903 57.3-165.8-107.4 125.9 -2.4 3.7 -15.1 29 29 A D S S+ 0 0 71 -2,-0.5 59,-1.3 57,-0.2 2,-0.2 0.872 77.3 44.2 -69.1 -34.1 -1.0 6.7 -13.2 30 30 A D S S- 0 0 50 57,-0.2 2,-0.6 56,-0.1 57,-0.2 -0.645 82.5-116.4-115.2 160.4 2.4 5.0 -12.9 31 31 A T - 0 0 0 43,-0.4 45,-3.0 -2,-0.2 2,-0.5 -0.874 37.9-174.7 -97.1 122.3 4.8 3.1 -15.0 32 32 A V E -gH 76 84B 2 52,-1.6 52,-2.7 -2,-0.6 2,-0.3 -0.971 5.5-170.2-130.0 118.3 5.1 -0.4 -13.6 33 33 A L E -g 77 0B 0 43,-3.2 45,-2.4 -2,-0.5 47,-0.2 -0.796 27.6-106.7-110.3 145.3 7.5 -3.1 -14.8 34 34 A E - 0 0 90 -2,-0.3 -1,-0.1 43,-0.2 48,-0.0 -0.155 68.1 -50.5 -57.7 164.2 7.8 -6.8 -13.9 35 35 A E S S+ 0 0 119 43,-0.2 2,-0.3 45,-0.2 -1,-0.2 -0.051 82.1 137.7 -39.5 124.1 10.6 -8.0 -11.7 36 36 A M - 0 0 20 -3,-0.2 2,-0.5 2,-0.0 -3,-0.1 -0.969 53.2-100.7-163.0 166.4 13.9 -6.8 -13.0 37 37 A N + 0 0 146 -2,-0.3 -2,-0.0 40,-0.0 0, 0.0 -0.823 38.0 172.7 -93.7 128.7 17.2 -5.4 -11.9 38 38 A L - 0 0 22 -2,-0.5 2,-0.1 2,-0.1 -2,-0.0 -0.982 29.5-115.7-128.9 147.4 17.8 -1.6 -12.2 39 39 A P + 0 0 105 0, 0.0 2,-0.1 0, 0.0 0, 0.0 -0.409 68.0 40.1 -79.2 158.6 20.7 0.4 -10.9 40 40 A G S S- 0 0 63 -2,-0.1 2,-0.2 19,-0.1 -2,-0.1 -0.274 94.6 -40.5 103.6 176.5 20.6 3.2 -8.2 41 41 A K - 0 0 96 -2,-0.1 19,-0.5 19,-0.0 2,-0.3 -0.520 55.0-164.8 -73.7 140.4 18.8 3.7 -4.9 42 42 A W - 0 0 128 -2,-0.2 17,-0.2 17,-0.1 -2,-0.0 -0.877 10.2-144.4-120.1 159.0 15.1 2.7 -4.7 43 43 A K E -I 58 0B 46 15,-1.6 15,-2.9 -2,-0.3 2,-0.2 -0.976 26.8-114.0-116.1 136.1 12.4 3.6 -2.2 44 44 A P E +I 57 0B 108 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.536 44.3 174.4 -66.9 140.0 9.7 1.0 -1.2 45 45 A K E -I 56 0B 70 11,-2.5 11,-2.9 -2,-0.2 2,-0.4 -0.934 25.2-138.8-141.0 154.4 6.3 2.1 -2.3 46 46 A M E -I 55 0B 118 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.988 20.2-176.0-116.3 138.7 2.7 0.7 -2.3 47 47 A I E -I 54 0B 12 7,-1.8 7,-2.4 -2,-0.4 2,-0.4 -0.959 15.0-135.6-128.6 154.8 0.3 1.0 -5.3 48 48 A G E +I 53 0B 46 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.873 24.5 164.8-115.2 136.7 -3.3 0.0 -5.8 49 49 A G E > -I 52 0B 23 3,-3.0 3,-1.4 -2,-0.4 102,-0.1 -0.589 58.6 -66.2-128.4-164.9 -5.1 -1.7 -8.7 50 50 A I T 3 S+ 0 0 34 1,-0.3 101,-0.2 -2,-0.2 3,-0.1 0.804 131.8 42.6 -58.2 -32.0 -8.3 -3.4 -9.5 51 51 A G T 3 S- 0 0 25 99,-2.3 2,-0.3 1,-0.3 -1,-0.3 0.402 121.0 -89.7 -99.5 1.0 -7.4 -6.3 -7.1 52 52 A G E < -I 49 0B 27 -3,-1.4 -3,-3.0 98,-0.6 -1,-0.3 -0.893 64.6 -27.4 127.0-155.7 -6.0 -4.4 -4.2 53 53 A F E -I 48 0B 148 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.731 45.4-173.3-107.5 146.6 -2.5 -3.2 -3.2 54 54 A I E -I 47 0B 20 -7,-2.4 -7,-1.8 -2,-0.3 2,-0.4 -0.913 26.3-115.6-128.6 158.1 1.0 -4.4 -4.0 55 55 A K E +I 46 0B 162 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.806 39.6 173.8 -92.5 135.7 4.5 -3.5 -2.8 56 56 A V E -I 45 0B 6 -11,-2.9 -11,-2.5 -2,-0.4 2,-0.5 -0.894 32.5-117.3-135.3 164.5 6.9 -2.1 -5.5 57 57 A R E -IJ 44 77B 45 20,-2.8 20,-2.4 -2,-0.3 2,-0.6 -0.939 27.7-144.6-102.6 125.9 10.4 -0.6 -5.7 58 58 A Q E -IJ 43 76B 44 -15,-2.9 -15,-1.6 -2,-0.5 2,-0.5 -0.832 16.5-176.3 -97.1 118.7 10.5 3.0 -6.9 59 59 A Y E - J 0 75B 9 16,-2.8 16,-3.0 -2,-0.6 3,-0.3 -0.954 13.8-150.8-110.0 126.2 13.4 4.1 -9.2 60 60 A D E + 0 0 90 -19,-0.5 14,-0.2 -2,-0.5 13,-0.1 -0.640 66.4 14.7 -97.2 158.9 13.6 7.8 -10.2 61 61 A Q E S+ 0 0 166 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.870 78.0 161.2 51.0 48.1 15.0 9.5 -13.3 62 62 A I E - J 0 73B 19 11,-2.7 11,-2.1 -3,-0.3 2,-0.3 -0.858 35.9-129.8 -98.9 127.0 15.3 6.2 -15.3 63 63 A P E + J 0 72B 82 0, 0.0 2,-0.4 0, 0.0 -47,-0.3 -0.572 30.0 173.3 -76.1 135.7 15.6 6.6 -19.1 64 64 A I E - J 0 71B 4 7,-2.3 7,-2.4 -2,-0.3 2,-0.7 -0.995 23.9-148.6-136.8 135.0 13.2 4.5 -21.3 65 65 A E E -EJ 14 70B 64 -51,-2.0 -51,-2.3 -2,-0.4 2,-0.7 -0.938 17.7-162.9-102.0 117.2 12.8 4.7 -25.1 66 66 A I E > S-EJ 13 69B 0 3,-3.1 3,-2.4 -2,-0.7 -53,-0.2 -0.911 70.2 -32.5-106.7 106.8 9.2 3.9 -25.8 67 67 A C T 3 S- 0 0 54 -55,-2.1 -1,-0.2 -2,-0.7 -54,-0.1 0.893 128.4 -42.6 50.9 45.7 8.7 3.0 -29.5 68 68 A G T 3 S+ 0 0 52 -56,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.358 117.2 111.0 86.0 -6.1 11.5 5.4 -30.5 69 69 A H E < - J 0 66B 70 -3,-2.4 -3,-3.1 2,-0.0 2,-0.3 -0.914 64.1-127.7-108.2 129.0 10.5 8.2 -28.1 70 70 A K E + J 0 65B 168 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.516 29.4 171.2 -80.9 133.5 12.7 9.2 -25.2 71 71 A A E - 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