==== 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 13-SEP-96 1HXB . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 (C . AUTHOR B.J.GRAVES,M.H.HATADA,R.L.CROWTHER . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9709.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 139 69.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 7.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 73 36.7 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 . 31 15.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 6.5 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 1 4 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 84 0, 0.0 198,-1.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 165.4 40.3 8.7 9.3 2 2 A Q E -A 198 0A 135 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.840 360.0-161.6 -94.5 132.5 39.9 6.4 12.3 3 3 A V E -A 197 0A 33 194,-2.4 194,-2.5 -2,-0.5 2,-0.2 -0.926 5.8-155.9-115.0 121.4 36.6 6.8 14.1 4 4 A T - 0 0 77 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.504 19.0-130.4 -84.4 172.5 35.9 5.7 17.7 5 5 A L S S+ 0 0 2 190,-0.3 186,-0.2 1,-0.2 185,-0.1 0.232 74.8 105.1-116.5 20.6 32.2 4.9 18.7 6 6 A W S S+ 0 0 174 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.799 94.1 32.0 -68.1 -29.3 31.5 6.8 21.9 7 7 A Q S S- 0 0 162 -3,-0.3 0, 0.0 3,-0.0 0, 0.0 -0.865 113.8 -77.8-116.5 157.4 29.5 9.2 19.9 8 8 A R - 0 0 123 -2,-0.3 2,-1.8 1,-0.1 119,-0.1 -0.381 47.5-114.9 -52.0 132.2 27.5 8.4 16.6 9 9 A P + 0 0 4 0, 0.0 15,-2.8 0, 0.0 2,-0.4 -0.483 51.7 168.2 -75.5 81.6 29.9 8.1 13.5 10 10 A L E +D 23 0B 77 -2,-1.8 2,-0.3 13,-0.2 13,-0.2 -0.828 9.9 178.0 -95.6 135.9 28.6 11.0 11.6 11 11 A V E -D 22 0B 15 11,-2.9 11,-2.6 -2,-0.4 2,-0.5 -0.870 31.6-104.7-129.0 169.2 30.3 12.5 8.5 12 12 A T E -D 21 0B 83 -2,-0.3 55,-2.7 9,-0.2 2,-0.4 -0.750 35.7-173.2 -93.1 127.9 29.6 15.2 6.0 13 13 A I E -DE 20 66B 1 7,-2.6 7,-2.8 -2,-0.5 2,-0.5 -0.903 17.5-148.0-118.1 150.3 28.4 14.3 2.6 14 14 A K E +DE 19 65B 94 51,-1.9 51,-2.4 -2,-0.4 2,-0.4 -0.979 30.3 163.2-116.7 115.7 27.9 16.4 -0.5 15 15 A I E > -DE 18 64B 2 3,-2.5 3,-2.1 -2,-0.5 49,-0.1 -0.997 61.6 -6.3-137.1 132.7 25.1 15.0 -2.6 16 16 A G T 3 S- 0 0 44 47,-0.6 3,-0.1 -2,-0.4 -1,-0.1 0.847 128.3 -54.7 56.2 35.6 23.1 16.7 -5.4 17 17 A G T 3 S+ 0 0 72 1,-0.2 2,-0.3 -3,-0.0 -1,-0.3 0.394 119.4 112.0 80.5 -4.4 24.8 20.1 -4.9 18 18 A Q E < -D 15 0B 56 -3,-2.1 -3,-2.5 0, 0.0 2,-0.5 -0.814 64.0-133.3-109.5 141.0 23.7 19.9 -1.1 19 19 A L E +D 14 0B 131 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.798 34.9 164.4 -95.8 123.9 25.6 19.4 2.1 20 20 A K E -D 13 0B 45 -7,-2.8 -7,-2.6 -2,-0.5 2,-0.4 -0.800 34.5-124.4-129.8 170.1 24.3 16.8 4.6 21 21 A E E -D 12 0B 121 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.954 33.9-179.9-108.2 136.8 25.3 14.9 7.6 22 22 A A E -D 11 0B 0 -11,-2.6 -11,-2.9 -2,-0.4 2,-0.5 -0.982 27.1-117.6-142.3 156.0 25.1 11.1 7.5 23 23 A L E -Df 10 84B 6 60,-2.6 62,-3.0 -2,-0.3 2,-0.9 -0.760 23.0-131.1 -92.9 123.9 25.7 8.1 9.7 24 24 A L E - f 0 85B 0 -15,-2.8 2,-0.6 -2,-0.5 62,-0.2 -0.671 33.2-170.1 -75.3 109.1 28.3 5.5 8.7 25 25 A D > + 0 0 0 60,-2.8 3,-2.1 -2,-0.9 62,-0.4 -0.691 26.6 177.7-114.1 93.3 26.3 2.4 9.1 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 99,-0.1 0.756 87.7 56.3 -58.5 -22.3 28.0 -1.1 8.9 27 27 A G T 3 S+ 0 0 2 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.194 90.5 87.2 -97.7 13.9 24.7 -2.8 9.7 28 28 A A < - 0 0 0 -3,-2.1 59,-3.3 57,-0.2 60,-0.2 -0.979 56.2-165.4-114.9 127.7 22.9 -1.2 6.8 29 29 A D S S+ 0 0 35 172,-2.4 59,-0.8 -2,-0.5 2,-0.2 0.817 75.9 40.5 -71.8 -38.0 23.0 -2.9 3.4 30 30 A D S S- 0 0 39 171,-0.3 2,-0.6 57,-0.1 57,-0.2 -0.671 82.1-115.2-112.5 163.5 21.7 0.1 1.6 31 31 A T - 0 0 1 43,-0.4 45,-2.2 -2,-0.2 2,-0.5 -0.900 34.9-175.0 -99.0 118.9 22.2 3.9 1.7 32 32 A V E -gH 76 84B 0 52,-1.4 52,-3.3 -2,-0.6 2,-0.4 -0.981 1.5-173.1-121.7 125.4 19.0 5.6 2.7 33 33 A L E -g 77 0B 0 43,-3.0 45,-2.8 -2,-0.5 47,-0.3 -0.878 27.2-108.6-119.4 146.2 18.7 9.4 2.8 34 34 A E E -g 78 0B 69 -2,-0.4 -1,-0.1 43,-0.2 49,-0.0 -0.181 64.1 -56.2 -65.3 167.5 15.9 11.6 4.0 35 35 A E S S+ 0 0 116 43,-0.5 2,-0.3 45,-0.2 -1,-0.2 -0.178 76.0 146.9 -55.7 121.5 13.7 13.4 1.6 36 36 A M - 0 0 12 -3,-0.2 2,-0.5 2,-0.0 -3,-0.1 -0.987 51.7 -91.1-151.1 160.8 15.7 15.7 -0.7 37 37 A S + 0 0 89 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.659 47.7 167.2 -88.2 118.8 15.6 17.0 -4.2 38 38 A L - 0 0 19 -2,-0.5 2,-0.3 2,-0.1 -2,-0.0 -0.980 31.3-115.8-126.7 142.9 17.5 14.8 -6.6 39 39 A P + 0 0 102 0, 0.0 2,-0.2 0, 0.0 -23,-0.0 -0.586 63.6 5.3 -82.4 139.6 17.5 14.9 -10.4 40 40 A G S S- 0 0 57 -2,-0.3 2,-0.3 19,-0.0 -2,-0.1 -0.604 90.2 -6.3 111.6-159.1 16.3 12.2 -12.7 41 41 A R - 0 0 189 -2,-0.2 19,-0.4 19,-0.1 2,-0.4 -0.575 49.2-176.8 -86.1 149.0 14.7 8.9 -12.7 42 42 A W - 0 0 87 -2,-0.3 17,-0.2 17,-0.1 -2,-0.0 -1.000 14.7-146.2-147.9 146.3 13.7 6.7 -9.8 43 43 A K E -I 58 0B 90 15,-1.9 15,-3.5 -2,-0.4 2,-0.3 -0.756 27.7-111.1-106.6 145.4 12.2 3.4 -9.2 44 44 A P E +I 57 0B 89 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.640 41.7 167.9 -78.1 140.1 9.9 2.4 -6.3 45 45 A K E -I 56 0B 72 11,-1.8 11,-2.8 -2,-0.3 2,-0.5 -0.989 28.5-137.6-148.5 149.5 11.2 -0.0 -3.7 46 46 A M E -I 55 0B 107 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.945 24.2-178.5-107.1 132.1 10.3 -1.3 -0.3 47 47 A I E -I 54 0B 8 7,-2.9 7,-3.4 -2,-0.5 2,-0.3 -0.957 11.4-143.9-126.5 156.1 12.9 -1.7 2.4 48 48 A G E +I 53 0B 7 -2,-0.3 5,-0.2 5,-0.3 2,-0.2 -0.851 21.3 160.5-119.9 156.6 12.7 -2.9 6.0 49 49 A G E > -I 52 0B 8 3,-2.6 3,-0.7 -2,-0.3 102,-0.1 -0.526 61.7 -54.2-143.3-148.6 14.3 -2.1 9.4 50 50 A I T 3 S+ 0 0 27 1,-0.2 101,-0.1 -2,-0.2 103,-0.1 0.959 130.4 37.9 -74.9 -42.2 13.4 -2.9 13.0 51 51 A G T 3 S- 0 0 26 99,-1.2 2,-0.3 101,-0.5 102,-0.3 0.286 122.7 -83.0 -89.5 19.5 9.8 -1.4 13.2 52 52 A G E < -I 49 0B 25 -3,-0.7 -3,-2.6 98,-0.3 2,-0.3 -0.885 64.7 -27.3 123.5-159.1 8.7 -2.5 9.7 53 53 A F E -I 48 0B 143 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.3 -0.778 38.5-164.3-111.4 139.9 8.9 -1.5 6.1 54 54 A I E -I 47 0B 18 -7,-3.4 -7,-2.9 -2,-0.3 2,-0.5 -0.924 21.4-126.7-119.7 154.0 9.2 1.8 4.3 55 55 A K E +I 46 0B 115 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.859 37.1 178.1 -93.1 125.6 8.6 2.8 0.6 56 56 A V E -I 45 0B 3 -11,-2.8 -11,-1.8 -2,-0.5 2,-0.6 -0.853 31.8-118.6-125.4 159.5 11.6 4.6 -0.8 57 57 A R E -IJ 44 77B 51 20,-2.8 20,-2.6 -2,-0.3 2,-0.6 -0.898 30.5-142.5 -98.0 122.0 12.6 6.0 -4.2 58 58 A Q E -IJ 43 76B 37 -15,-3.5 -15,-1.9 -2,-0.6 2,-0.4 -0.781 17.6-173.3 -86.4 123.6 15.6 4.2 -5.7 59 59 A Y E - J 0 75B 5 16,-3.2 16,-2.4 -2,-0.6 3,-0.3 -0.930 7.2-157.7-113.8 133.6 18.2 6.3 -7.6 60 60 A D E + 0 0 48 -2,-0.4 14,-0.2 -19,-0.4 -19,-0.1 -0.693 67.1 22.4-106.6 167.1 21.1 4.8 -9.4 61 61 A Q E S+ 0 0 150 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.697 77.8 163.5 48.7 27.5 24.4 6.2 -10.5 62 62 A I E - J 0 73B 23 11,-1.6 11,-1.9 -3,-0.3 2,-0.4 -0.575 34.5-135.2 -77.4 127.3 24.3 8.9 -7.9 63 63 A L E - J 0 72B 83 -2,-0.4 -47,-0.6 9,-0.2 2,-0.4 -0.672 27.8-178.2 -77.4 128.0 27.7 10.7 -7.2 64 64 A I E -EJ 15 71B 0 7,-3.0 7,-2.2 -2,-0.4 2,-0.7 -0.994 21.1-152.6-135.1 129.0 28.2 11.1 -3.5 65 65 A E E -EJ 14 70B 48 -51,-2.4 -51,-1.9 -2,-0.4 2,-0.6 -0.872 17.0-175.3-102.0 102.4 31.1 12.8 -1.7 66 66 A I E > S-EJ 13 69B 0 3,-2.4 3,-2.2 -2,-0.7 -53,-0.2 -0.855 73.1 -27.5-103.2 112.8 31.6 11.3 1.8 67 67 A C T 3 S- 0 0 55 -55,-2.7 -1,-0.2 -2,-0.6 -54,-0.1 0.937 126.7 -48.9 42.8 50.2 34.2 13.0 3.9 68 68 A G T 3 S+ 0 0 71 -3,-0.3 2,-0.5 -56,-0.3 -1,-0.3 0.477 116.0 115.2 74.9 -2.2 36.1 14.0 0.7 69 69 A H E < - J 0 66B 59 -3,-2.2 -3,-2.4 2,-0.0 2,-0.4 -0.888 59.4-141.6 -97.9 127.6 36.0 10.5 -0.8 70 70 A K E + J 0 65B 135 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.727 25.3 171.3 -86.6 140.8 33.9 10.3 -4.0 71 71 A A E - 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