==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 24-JAN-97 1HXW . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR C.H.PARK,V.NIENABER,X.P.KONG . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9890.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 136 68.7 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 . 71 35.9 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 . 30 15.2 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 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 3 2 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 82 0, 0.0 198,-1.7 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 163.4 30.0 38.2 5.1 2 2 A Q E -A 198 0A 129 196,-0.2 2,-0.5 197,-0.1 196,-0.2 -0.954 360.0-164.0-109.6 121.5 30.0 35.8 2.2 3 3 A I E -A 197 0A 31 194,-2.8 194,-2.1 -2,-0.5 2,-0.2 -0.946 3.1-156.9-110.0 117.3 28.9 32.3 3.0 4 4 A T - 0 0 68 -2,-0.5 3,-0.4 192,-0.2 192,-0.1 -0.550 17.8-132.3 -86.7 164.8 29.6 29.4 0.6 5 5 A L S S+ 0 0 2 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.035 76.7 107.2-111.5 18.4 27.4 26.3 0.8 6 6 A W S S+ 0 0 198 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.838 94.5 30.0 -61.3 -29.0 29.9 23.5 0.9 7 7 A Q S S- 0 0 144 -3,-0.4 0, 0.0 180,-0.0 0, 0.0 -0.791 110.3 -78.4-124.2 166.1 28.8 23.3 4.5 8 8 A R - 0 0 109 -2,-0.3 2,-2.0 1,-0.1 119,-0.1 -0.520 46.6-119.4 -59.2 131.3 25.6 24.1 6.3 9 9 A P + 0 0 5 0, 0.0 15,-2.9 0, 0.0 2,-0.4 -0.484 50.5 166.6 -75.3 73.3 25.3 28.0 6.7 10 10 A L E +D 23 0B 69 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.828 6.0 171.6 -94.8 134.3 25.2 27.8 10.6 11 11 A V E -D 22 0B 13 11,-2.3 11,-2.6 -2,-0.4 2,-0.4 -0.864 36.5 -99.8-135.3 161.3 25.7 31.2 12.5 12 12 A T E -D 21 0B 66 -2,-0.3 55,-1.6 9,-0.2 2,-0.3 -0.704 35.6-167.0 -86.0 134.6 25.4 32.2 16.0 13 13 A I E -DE 20 66B 1 7,-2.9 7,-2.8 -2,-0.4 2,-0.5 -0.926 13.1-146.2-114.3 152.3 22.2 34.0 17.1 14 14 A K E +DE 19 65B 86 51,-2.1 51,-2.7 -2,-0.3 2,-0.3 -0.989 32.4 158.5-119.4 123.6 21.6 35.9 20.3 15 15 A I E > -D 18 0B 2 3,-2.5 3,-2.3 -2,-0.5 49,-0.1 -0.974 64.5 -6.9-148.6 127.2 18.0 35.6 21.4 16 16 A G T 3 S- 0 0 46 47,-0.5 21,-0.1 -2,-0.3 3,-0.1 0.863 128.3 -57.4 50.0 44.2 16.4 36.1 24.9 17 17 A G T 3 S+ 0 0 74 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.444 117.3 105.2 66.2 8.7 20.0 36.4 26.3 18 18 A Q E < -D 15 0B 92 -3,-2.3 -3,-2.5 0, 0.0 2,-0.5 -0.893 66.3-132.4-117.6 145.1 21.2 33.0 25.0 19 19 A L E +D 14 0B 110 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.827 32.5 177.9 -89.0 130.9 23.5 32.4 22.2 20 20 A K E -D 13 0B 24 -7,-2.8 -7,-2.9 -2,-0.5 2,-0.4 -0.864 29.3-122.6-127.2 171.1 22.2 29.6 19.8 21 21 A E E +D 12 0B 107 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.895 38.7 174.1-109.2 137.4 23.4 28.1 16.6 22 22 A A E -D 11 0B 0 -11,-2.6 -11,-2.3 -2,-0.4 2,-0.4 -0.996 31.1-114.4-150.8 157.3 21.0 28.4 13.7 23 23 A L E -Df 10 84B 4 60,-3.1 62,-2.6 -2,-0.3 2,-0.9 -0.723 23.0-129.7 -88.0 130.2 20.8 27.7 10.1 24 24 A L E - f 0 85B 0 -15,-2.9 2,-0.7 -2,-0.4 62,-0.1 -0.702 37.5-170.8 -77.6 110.4 20.4 30.5 7.5 25 25 A D > + 0 0 13 60,-2.5 3,-1.7 -2,-0.9 62,-0.3 -0.783 29.7 177.8-117.0 102.2 17.5 29.1 5.5 26 26 A T T 3 S+ 0 0 0 -2,-0.7 -1,-0.1 1,-0.3 98,-0.1 0.719 86.5 59.2 -71.0 -14.9 16.2 30.6 2.2 27 27 A G T 3 S+ 0 0 20 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.412 88.7 82.1 -96.7 3.3 13.7 27.9 1.9 28 28 A A < - 0 0 16 -3,-1.7 59,-3.1 57,-0.2 60,-0.2 -0.911 56.8-163.9-105.9 124.7 11.9 28.6 5.2 29 29 A D S S+ 0 0 55 -2,-0.5 59,-1.5 57,-0.2 2,-0.2 0.889 78.1 47.7 -61.6 -33.0 9.3 31.4 5.2 30 30 A D S S- 0 0 55 57,-0.2 2,-0.5 56,-0.1 57,-0.1 -0.598 82.5-119.3-114.1 160.1 9.4 31.4 9.0 31 31 A T - 0 0 1 43,-0.3 45,-2.2 54,-0.2 2,-0.5 -0.914 34.9-173.7-102.4 126.6 12.0 31.4 11.7 32 32 A V E -gH 76 84B 6 52,-2.2 52,-3.6 -2,-0.5 2,-0.3 -0.987 2.7-175.8-136.2 119.5 11.6 28.3 13.8 33 33 A L E -g 77 0B 0 43,-2.7 45,-3.4 -2,-0.5 47,-0.2 -0.869 28.5-104.0-117.9 145.7 13.6 27.7 17.0 34 34 A E - 0 0 79 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.054 66.5 -55.9 -52.4 158.4 13.8 24.8 19.4 35 35 A E S S+ 0 0 110 43,-0.2 2,-0.3 45,-0.2 -1,-0.2 -0.184 77.3 142.5 -51.4 121.4 12.1 24.9 22.7 36 36 A M - 0 0 14 -3,-0.2 2,-0.5 2,-0.0 -3,-0.0 -0.971 52.8 -96.3-156.6 163.0 13.1 27.9 24.7 37 37 A N + 0 0 128 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.766 42.7 171.8 -89.2 127.9 11.7 30.3 27.0 38 38 A L - 0 0 7 -2,-0.5 2,-0.3 2,-0.1 -2,-0.0 -0.975 30.1-119.0-137.2 146.0 10.6 33.6 25.5 39 39 A P + 0 0 96 0, 0.0 2,-0.3 0, 0.0 -23,-0.0 -0.667 66.1 51.8 -79.2 142.0 8.7 36.4 27.1 40 40 A G S S- 0 0 61 -2,-0.3 2,-0.4 19,-0.1 -2,-0.1 -0.787 87.7 -60.4 135.9-176.6 5.3 37.5 25.8 41 41 A R - 0 0 232 -2,-0.3 19,-0.5 19,-0.1 2,-0.3 -0.742 55.5-168.4 -95.6 152.1 2.0 36.3 24.8 42 42 A W - 0 0 117 -2,-0.4 17,-0.2 17,-0.1 -2,-0.1 -0.946 13.4-138.9-139.1 169.1 2.2 33.8 22.1 43 43 A K E -I 58 0B 112 15,-1.7 15,-3.8 -2,-0.3 2,-0.2 -0.889 26.5-108.9-125.0 143.3 -0.3 32.2 19.8 44 44 A P E +I 57 0B 81 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.595 41.7 173.7 -74.1 147.8 -0.5 28.5 18.6 45 45 A K E -I 56 0B 79 11,-1.8 11,-3.0 -2,-0.2 2,-0.4 -0.947 26.0-141.2-148.9 155.5 0.4 27.9 15.0 46 46 A M E -I 55 0B 112 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.989 21.5-179.0-121.3 128.5 0.9 24.8 12.8 47 47 A I E -I 54 0B 15 7,-2.0 7,-2.6 -2,-0.4 2,-0.3 -0.950 6.4-169.6-124.5 148.2 3.7 24.9 10.2 48 48 A G E +I 53 0B 34 -2,-0.3 2,-0.2 5,-0.3 5,-0.2 -0.814 20.8 138.8-135.3 171.3 4.5 22.1 7.8 49 49 A G E > -I 52 0B 38 3,-1.1 3,-1.7 -2,-0.3 2,-0.2 -0.814 66.8 -4.6-173.2-144.0 7.1 21.0 5.4 50 50 A I T 3 S+ 0 0 27 1,-0.3 101,-2.6 -2,-0.2 102,-0.7 -0.429 132.1 22.1 -67.8 129.1 8.8 17.7 4.6 51 51 A G T 3 S- 0 0 37 100,-0.2 -1,-0.3 -2,-0.2 2,-0.2 0.291 122.5 -81.4 98.7 -9.1 7.5 15.1 6.9 52 52 A G E < -I 49 0B 28 -3,-1.7 -3,-1.1 100,-0.1 2,-0.2 -0.730 64.6 -36.7 112.1-169.9 4.3 16.9 7.9 53 53 A F E -I 48 0B 147 -2,-0.2 2,-0.3 -5,-0.2 -5,-0.3 -0.629 40.7-166.9-102.7 150.8 3.2 19.6 10.3 54 54 A I E -I 47 0B 24 -7,-2.6 -7,-2.0 -2,-0.2 2,-0.4 -0.950 23.7-118.6-132.2 154.2 4.2 20.6 13.8 55 55 A K E +I 46 0B 135 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.775 36.8 176.5-100.4 133.7 2.6 22.9 16.4 56 56 A V E -I 45 0B 3 -11,-3.0 -11,-1.8 -2,-0.4 2,-0.6 -0.828 33.0-113.8-127.8 164.2 4.6 25.8 17.5 57 57 A R E -IJ 44 77B 50 20,-2.4 20,-2.4 -2,-0.3 2,-0.6 -0.940 30.2-144.1-102.4 125.6 4.2 28.8 19.7 58 58 A Q E -IJ 43 76B 23 -15,-3.8 -15,-1.7 -2,-0.6 2,-0.5 -0.849 17.8-176.6 -89.9 118.6 4.2 32.1 17.8 59 59 A Y E - J 0 75B 11 16,-2.8 16,-2.1 -2,-0.6 3,-0.3 -0.965 14.6-146.7-114.0 128.9 5.8 35.0 19.5 60 60 A D E + 0 0 72 -2,-0.5 14,-0.2 -19,-0.5 -19,-0.1 -0.468 67.3 17.1 -94.3 162.4 5.7 38.3 17.8 61 61 A Q E S+ 0 0 164 1,-0.2 2,-0.4 -2,-0.1 13,-0.2 0.853 74.3 165.1 49.1 52.0 8.3 41.2 17.8 62 62 A I E - J 0 73B 19 11,-2.6 11,-1.8 -3,-0.3 2,-0.5 -0.772 32.4-135.0 -98.4 142.2 11.3 39.3 19.1 63 63 A L E - J 0 72B 79 -2,-0.4 -47,-0.5 9,-0.2 2,-0.4 -0.802 26.7-179.6 -95.5 126.3 14.6 40.9 18.7 64 64 A I E - J 0 71B 0 7,-3.0 7,-2.4 -2,-0.5 2,-0.6 -0.969 21.9-145.4-124.7 150.3 17.3 38.6 17.4 65 65 A E E -EJ 14 70B 55 -51,-2.7 -51,-2.1 -2,-0.4 2,-0.6 -0.956 15.0-169.2-108.5 123.8 20.8 39.4 16.8 66 66 A I E > S-EJ 13 69B 0 3,-3.6 3,-1.9 -2,-0.6 -53,-0.2 -0.931 74.8 -30.6-113.7 104.7 22.1 37.5 13.8 67 67 A C T 3 S- 0 0 60 -55,-1.6 -1,-0.2 -2,-0.6 3,-0.1 0.947 126.8 -45.2 54.4 46.4 26.0 37.8 13.6 68 68 A G T 3 S+ 0 0 55 1,-0.2 2,-0.5 -3,-0.1 -1,-0.3 0.289 116.0 116.9 82.0 -13.4 25.9 41.3 15.1 69 69 A H E < - J 0 66B 69 -3,-1.9 -3,-3.6 24,-0.0 2,-0.3 -0.748 62.7-134.3 -95.3 131.5 23.0 42.4 12.9 70 70 A K E + J 0 65B 148 -2,-0.5 2,-0.3 -5,-0.3 -5,-0.2 -0.732 27.7 178.1 -88.0 137.2 19.9 43.3 14.8 71 71 A A E - 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