==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ASPARTYL PROTEASE 15-MAY-97 3AID . COMPND 2 MOLECULE: HUMAN IMMUNODEFICIENCY VIRUS PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR E.E.RUTENBER,R.M.STROUD . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10453.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 148 74.7 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 . 74 37.4 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 . 40 20.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 7.1 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 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 1 4 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 71 0, 0.0 198,-0.7 0, 0.0 2,-0.7 0.000 360.0 360.0 360.0 95.6 -1.6 8.2 33.8 2 2 A Q E -A 198 0A 135 197,-0.2 2,-0.7 196,-0.2 196,-0.2 -0.871 360.0-177.0-108.7 110.8 1.9 7.4 34.6 3 3 A I E -A 197 0A 38 194,-3.3 194,-2.6 -2,-0.7 2,-0.3 -0.869 8.1-161.3-104.6 107.1 2.9 4.3 32.5 4 4 A T E > -A 196 0A 65 -2,-0.7 3,-0.7 192,-0.2 192,-0.1 -0.662 17.4-131.1 -83.7 146.2 6.4 2.7 32.9 5 5 A L T 3 S+ 0 0 1 190,-0.6 186,-0.2 -2,-0.3 -1,-0.1 0.064 76.4 101.3 -96.3 25.2 7.9 0.4 30.2 6 6 A W T 3 S+ 0 0 183 2,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.745 96.8 36.3 -74.5 -16.4 9.2 -2.8 31.9 7 7 A K S < S- 0 0 170 -3,-0.7 -1,-0.0 180,-0.0 0, 0.0 -0.905 109.8 -83.2-120.0 158.8 6.0 -4.2 30.6 8 8 A R - 0 0 118 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.330 44.9-112.1 -57.7 136.8 4.1 -3.6 27.4 9 9 A P + 0 0 4 0, 0.0 15,-2.7 0, 0.0 2,-0.5 -0.441 52.8 169.7 -72.0 84.0 1.8 -0.5 27.6 10 10 A L E +D 23 0B 92 -2,-2.1 13,-0.2 13,-0.2 2,-0.2 -0.870 5.5 174.4-103.7 124.3 -1.6 -2.4 27.5 11 11 A V E -D 22 0B 11 11,-3.5 11,-3.1 -2,-0.5 2,-0.5 -0.717 30.6-110.4-116.8 167.1 -4.9 -0.7 28.1 12 12 A T E -D 21 0B 68 -2,-0.2 55,-1.5 9,-0.2 2,-0.4 -0.843 32.3-169.0 -98.3 135.6 -8.6 -1.4 28.0 13 13 A I E -DE 20 66B 2 7,-3.4 7,-2.5 -2,-0.5 2,-0.5 -0.908 14.7-145.9-114.3 152.8 -10.8 0.2 25.4 14 14 A R E +DE 19 65B 122 51,-2.1 51,-1.9 -2,-0.4 2,-0.3 -0.948 26.9 161.2-115.0 120.5 -14.5 0.5 24.9 15 15 A I E > -DE 18 64B 1 3,-2.5 3,-2.6 -2,-0.5 49,-0.1 -0.987 68.6 -6.8-134.6 129.3 -15.9 0.5 21.3 16 16 A G T 3 S- 0 0 62 47,-0.5 3,-0.1 -2,-0.3 -1,-0.1 0.838 130.1 -55.3 58.5 28.0 -19.5 -0.3 20.1 17 17 A G T 3 S+ 0 0 57 1,-0.2 -1,-0.3 -3,-0.0 2,-0.3 0.239 115.3 127.4 78.0 -12.9 -20.4 -1.3 23.7 18 18 A Q E < -D 15 0B 110 -3,-2.6 -3,-2.5 1,-0.0 2,-0.7 -0.576 55.5-140.1 -85.3 142.4 -17.5 -3.8 23.5 19 19 A L E +D 14 0B 132 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.841 33.0 164.3 -98.4 104.8 -14.6 -4.2 25.9 20 20 A K E -D 13 0B 39 -7,-2.5 -7,-3.4 -2,-0.7 2,-0.5 -0.820 35.4-117.9-119.3 159.8 -11.1 -4.9 24.3 21 21 A E E +D 12 0B 107 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.803 35.8 178.2 -94.3 131.4 -7.4 -4.8 25.1 22 22 A A E -D 11 0B 0 -11,-3.1 -11,-3.5 -2,-0.5 2,-0.4 -0.896 23.5-127.8-132.2 162.1 -5.1 -2.4 23.3 23 23 A L E -Df 10 84B 7 60,-2.8 62,-2.8 -2,-0.3 2,-0.8 -0.891 19.0-131.3-110.2 131.5 -1.4 -1.3 23.1 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.4 62,-0.1 -0.711 33.2-178.8 -84.6 114.2 -0.2 2.3 23.3 25 25 A D > - 0 0 17 60,-2.4 3,-2.4 -2,-0.8 62,-0.3 -0.704 20.7-178.4-129.1 82.0 2.1 2.5 20.4 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 61,-0.1 0.717 82.9 61.9 -56.4 -23.5 4.0 5.8 19.8 27 27 A G T 3 S+ 0 0 24 81,-0.1 2,-0.6 96,-0.1 -1,-0.3 0.481 88.4 85.6 -86.0 6.9 5.8 4.5 16.7 28 28 A A < - 0 0 19 -3,-2.4 59,-3.0 57,-0.2 -3,-0.1 -0.889 62.0-159.9-100.6 124.0 2.5 3.9 14.9 29 29 A D S S+ 0 0 57 -2,-0.6 59,-1.1 57,-0.2 2,-0.2 0.864 76.3 33.5 -60.7 -35.3 1.0 6.9 13.1 30 30 A D S S- 0 0 62 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.734 81.8-106.2-124.4 167.0 -2.5 5.3 13.1 31 31 A T - 0 0 2 43,-0.3 45,-2.2 -2,-0.2 2,-0.4 -0.876 33.2-176.9-102.6 121.6 -4.8 3.0 15.1 32 32 A V E -gH 76 84B 8 52,-1.2 52,-2.9 -2,-0.5 2,-0.3 -0.981 2.3-174.4-132.3 129.5 -5.4 -0.6 13.8 33 33 A L E -g 77 0B 2 43,-2.2 45,-2.4 -2,-0.4 3,-0.2 -0.844 27.5 -95.6-130.0 153.9 -7.7 -3.1 15.4 34 34 A E - 0 0 78 -2,-0.3 2,-0.1 43,-0.2 -1,-0.1 -0.150 66.7 -54.6 -68.1 167.4 -8.6 -6.8 14.8 35 35 A E S S+ 0 0 126 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.166 76.5 145.1 -41.8 108.2 -11.5 -8.1 12.7 36 36 A M - 0 0 26 -3,-0.2 2,-0.7 -2,-0.1 41,-0.0 -0.971 49.3-111.4-144.1 167.3 -14.8 -6.6 13.8 37 37 A N + 0 0 146 -2,-0.3 -2,-0.0 2,-0.0 0, 0.0 -0.829 38.2 174.4 -96.9 116.5 -18.2 -5.4 12.6 38 38 A L - 0 0 20 -2,-0.7 2,-0.2 2,-0.1 -2,-0.0 -0.932 33.9 -95.5-124.1 145.6 -18.7 -1.7 12.9 39 39 A P S S- 0 0 108 0, 0.0 2,-0.2 0, 0.0 -23,-0.0 -0.309 73.8 -1.1 -56.9 123.0 -21.6 0.6 11.8 40 40 A G S S- 0 0 57 -2,-0.2 2,-0.4 19,-0.1 -2,-0.1 -0.564 90.5 -10.6 113.5-166.8 -21.5 2.4 8.5 41 41 A K - 0 0 202 -2,-0.2 19,-0.5 19,-0.1 2,-0.4 -0.637 53.2-168.2 -93.5 137.7 -19.6 3.1 5.4 42 42 A W - 0 0 124 -2,-0.4 17,-0.2 17,-0.1 -2,-0.0 -0.920 14.7-142.9-130.2 146.3 -16.0 2.2 4.9 43 43 A K E -I 58 0B 98 15,-2.0 15,-3.6 -2,-0.4 2,-0.2 -0.844 23.2-123.0-101.8 132.3 -13.2 2.9 2.6 44 44 A P E +I 57 0B 79 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.482 36.0 172.5 -67.3 143.0 -10.5 0.4 1.5 45 45 A K E -I 56 0B 63 11,-2.0 11,-2.9 -2,-0.2 2,-0.5 -0.994 27.8-139.3-150.3 137.4 -6.9 1.2 2.1 46 46 A M E -I 55 0B 114 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.899 22.0-167.1 -99.0 126.5 -3.4 -0.4 1.9 47 47 A I E -I 54 0B 29 7,-2.6 7,-2.7 -2,-0.5 2,-0.5 -0.877 10.7-141.9-112.9 130.9 -0.9 0.3 4.7 48 48 A G E +I 53 0B 57 -2,-0.5 5,-0.2 5,-0.2 2,-0.2 -0.752 23.0 170.3 -95.0 129.1 2.8 -0.5 4.8 49 49 A G E > -I 52 0B 28 3,-3.0 3,-1.6 -2,-0.5 100,-0.0 -0.595 52.1 -82.0-118.3-175.0 4.7 -1.7 7.9 50 50 A I T 3 S+ 0 0 63 1,-0.3 101,-0.1 -2,-0.2 3,-0.1 0.898 126.5 42.3 -65.6 -31.9 8.2 -3.0 8.3 51 51 A G T 3 S- 0 0 24 99,-1.3 2,-0.3 101,-0.2 -1,-0.3 0.388 125.1 -75.0 -88.8 7.9 7.6 -6.6 7.2 52 52 A G E < -I 49 0B 32 -3,-1.6 -3,-3.0 98,-0.3 2,-0.5 -0.921 66.1 -29.2 142.8-164.6 5.3 -5.6 4.2 53 53 A F E -I 48 0B 151 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.819 43.7-169.9 -95.1 125.2 1.8 -4.4 3.0 54 54 A I E -I 47 0B 14 -7,-2.7 -7,-2.6 -2,-0.5 2,-0.4 -0.790 17.8-128.4-107.6 160.6 -1.5 -4.9 4.7 55 55 A K E -I 46 0B 150 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.855 31.4-176.4-108.8 140.5 -5.0 -4.3 3.6 56 56 A V E -I 45 0B 3 -11,-2.9 -11,-2.0 -2,-0.4 2,-0.6 -0.871 30.4-130.1-135.3 151.8 -7.5 -2.4 5.7 57 57 A R E -IJ 44 77B 45 20,-2.2 20,-2.0 -2,-0.3 2,-0.6 -0.923 29.6-145.3-106.1 112.7 -11.1 -1.0 6.2 58 58 A Q E -IJ 43 76B 29 -15,-3.6 -15,-2.0 -2,-0.6 2,-0.5 -0.669 17.1-177.5 -76.2 113.4 -11.2 2.6 7.0 59 59 A Y E - J 0 75B 10 16,-2.9 16,-2.7 -2,-0.6 3,-0.3 -0.938 11.7-155.8-108.4 126.4 -13.9 3.9 9.4 60 60 A D E + 0 0 86 -2,-0.5 14,-0.2 -19,-0.5 13,-0.1 -0.569 63.3 14.7 -97.4 160.1 -14.2 7.6 10.2 61 61 A Q E S+ 0 0 144 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.844 76.8 160.1 48.5 43.8 -15.7 9.5 13.2 62 62 A I E - J 0 73B 23 11,-2.5 11,-2.5 -3,-0.3 2,-0.5 -0.767 37.6-124.6 -97.8 134.6 -16.0 6.6 15.7 63 63 A P E + J 0 72B 75 0, 0.0 -47,-0.5 0, 0.0 2,-0.4 -0.655 33.4 176.3 -80.4 122.9 -16.2 7.1 19.5 64 64 A V E -EJ 15 71B 5 7,-3.1 7,-2.7 -2,-0.5 2,-0.6 -0.963 22.2-147.2-126.2 145.2 -13.7 5.3 21.6 65 65 A E E -EJ 14 70B 61 -51,-1.9 -51,-2.1 -2,-0.4 2,-0.6 -0.909 14.3-179.0-108.3 123.6 -13.0 5.2 25.3 66 66 A I E > S-EJ 13 69B 0 3,-3.0 3,-2.3 -2,-0.6 -53,-0.2 -0.938 73.6 -30.3-116.8 112.6 -9.4 4.7 26.4 67 67 A C T 3 S- 0 0 64 -55,-1.5 -1,-0.1 -2,-0.6 3,-0.1 0.870 125.1 -45.8 53.3 37.6 -8.9 4.6 30.2 68 68 A G T 3 S+ 0 0 66 1,-0.3 2,-0.5 0, 0.0 -1,-0.3 0.466 116.1 115.5 80.8 -2.9 -11.9 6.9 31.0 69 69 A H E < - J 0 66B 71 -3,-2.3 -3,-3.0 2,-0.0 2,-0.3 -0.889 59.5-138.1-105.2 130.8 -10.9 9.3 28.3 70 70 A K E + J 0 65B 103 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.673 24.4 175.7 -85.6 136.5 -13.2 9.8 25.4 71 71 A A E - 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