==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 31-OCT-11 3UF3 . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR J.AGNISWAMY,S.CHEN-HSIANG,A.ANIANA,J.M.SAYER,J.M.LOUIS,I.T.W . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10751.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 131 66.2 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 . 73 36.9 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 . 26 13.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 10 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 10 5.1 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 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 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 2 3 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 75 0, 0.0 198,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 160.8 7.0 11.9 -6.1 2 2 A Q E -A 198 0A 132 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.999 360.0-163.4-118.8 124.2 7.4 11.7 -9.9 3 3 A I E -A 197 0A 34 194,-2.9 194,-2.5 -2,-0.5 2,-0.1 -0.941 6.3-153.7-119.9 118.9 10.7 10.2 -10.8 4 4 A T - 0 0 74 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.394 18.4-130.6 -83.8 169.7 12.2 10.5 -14.3 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.046 72.8 111.3-123.5 30.5 14.6 7.8 -15.4 6 6 A W S S+ 0 0 178 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.832 88.9 32.5 -72.8 -25.1 17.6 9.7 -16.6 7 7 A K S S- 0 0 170 -3,-0.3 0, 0.0 3,-0.0 0, 0.0 -0.793 110.2 -78.9-117.2 164.3 19.6 8.3 -13.6 8 8 A R - 0 0 134 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.438 50.8-119.6 -58.6 135.2 19.2 5.0 -11.7 9 9 A P + 0 0 6 0, 0.0 15,-2.6 0, 0.0 2,-0.3 -0.455 48.1 165.6 -89.5 72.7 16.1 5.5 -9.4 10 10 A F E -D 23 0B 84 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.618 10.2-177.6 -83.5 142.0 17.8 5.0 -6.0 11 11 A V E -D 22 0B 25 11,-2.6 11,-2.6 -2,-0.3 2,-0.4 -0.948 31.1-109.1-135.7 152.8 15.8 6.1 -3.0 12 12 A T E -D 21 0B 73 -2,-0.3 55,-0.6 9,-0.2 2,-0.4 -0.753 41.8-175.5 -76.1 132.2 16.4 6.2 0.8 13 13 A V E -DE 20 66B 0 7,-3.1 7,-2.5 -2,-0.4 2,-0.6 -0.989 24.6-144.4-133.6 139.2 14.3 3.6 2.5 14 14 A K E -DE 19 65B 85 51,-2.5 51,-2.3 -2,-0.4 2,-0.5 -0.928 25.9-179.3-102.1 120.3 13.8 2.7 6.2 15 15 A V E > -DE 18 64B 0 3,-2.7 3,-1.8 -2,-0.6 49,-0.2 -0.972 69.2 -15.5-127.3 121.3 13.4 -1.0 6.6 16 16 A G T 3 S- 0 0 25 47,-2.4 -1,-0.2 -2,-0.5 21,-0.1 0.917 131.5 -52.5 51.3 40.3 12.8 -2.7 9.9 17 17 A G T 3 S+ 0 0 62 46,-0.3 2,-0.4 1,-0.2 -1,-0.3 0.513 115.8 114.8 79.2 4.4 14.0 0.6 11.4 18 18 A Q E < -D 15 0B 56 -3,-1.8 -3,-2.7 19,-0.0 2,-0.3 -0.924 63.0-128.5-115.3 134.9 17.3 0.8 9.5 19 19 A L E +D 14 0B 127 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.594 41.0 154.8 -80.9 126.7 18.2 3.5 6.8 20 20 A K E -D 13 0B 55 -7,-2.5 -7,-3.1 -2,-0.3 2,-0.4 -0.965 41.3-117.3-145.0 163.8 19.4 2.2 3.4 21 21 A E E +D 12 0B 97 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.872 37.8 171.8-101.6 138.3 19.7 3.0 -0.2 22 22 A A E -D 11 0B 0 -11,-2.6 -11,-2.6 -2,-0.4 2,-0.4 -0.990 30.9-115.6-149.7 156.5 17.8 0.9 -2.7 23 23 A L E -Df 10 84B 13 60,-2.7 62,-3.1 -2,-0.3 2,-0.7 -0.782 22.8-129.3 -97.8 130.2 16.9 0.9 -6.5 24 24 A L E - f 0 85B 2 -15,-2.6 2,-0.6 -2,-0.4 62,-0.2 -0.681 38.7-176.5 -74.4 108.9 13.3 1.1 -7.6 25 25 A D > - 0 0 24 60,-2.8 3,-1.8 -2,-0.7 62,-0.3 -0.842 28.7-179.1-128.9 99.0 13.3 -1.8 -10.0 26 26 A T T 3 S+ 0 0 1 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.646 86.1 63.1 -69.3 -17.6 10.3 -2.7 -12.1 27 27 A G T 3 S+ 0 0 28 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.400 90.5 81.6 -80.6 1.2 12.2 -5.7 -13.5 28 28 A A < - 0 0 20 -3,-1.8 59,-3.0 57,-0.2 60,-0.2 -0.917 60.6-161.8-114.0 127.7 12.4 -7.4 -10.0 29 29 A D S S+ 0 0 52 -2,-0.5 59,-1.3 57,-0.2 2,-0.3 0.870 75.9 39.5 -70.7 -35.3 9.5 -9.3 -8.6 30 30 A N S S- 0 0 60 57,-0.2 2,-0.4 56,-0.1 57,-0.1 -0.788 76.7-119.4-125.0 161.1 10.9 -9.1 -5.0 31 31 A T + 0 0 0 43,-0.4 45,-2.5 -2,-0.3 2,-0.4 -0.779 34.3 179.2 -97.2 136.3 12.6 -6.7 -2.6 32 32 A I E -gH 76 84B 23 52,-2.0 52,-2.7 -2,-0.4 2,-0.3 -0.997 8.9-176.7-146.1 134.9 16.0 -7.7 -1.3 33 33 A F E -g 77 0B 0 43,-2.4 45,-2.1 -2,-0.4 2,-0.3 -0.952 12.2-150.1-127.8 145.4 18.5 -6.1 1.1 34 34 A E S S+ 0 0 66 -2,-0.3 3,-0.1 43,-0.2 49,-0.1 -0.834 77.4 21.1-103.6 152.2 22.0 -7.1 2.3 35 35 A D S S+ 0 0 124 -2,-0.3 2,-0.3 1,-0.2 -1,-0.2 0.824 88.5 119.2 65.6 35.5 23.4 -6.2 5.6 36 36 A I - 0 0 5 -3,-0.2 2,-0.5 2,-0.0 -1,-0.2 -0.909 54.7-140.7-118.1 158.5 20.2 -5.5 7.5 37 37 A N - 0 0 133 -2,-0.3 -3,-0.0 -21,-0.1 -19,-0.0 -0.984 19.3-174.0-120.8 117.1 19.1 -7.4 10.6 38 38 A L - 0 0 17 -2,-0.5 2,-0.1 2,-0.1 -22,-0.0 -0.918 18.1-129.8-114.7 144.8 15.4 -8.2 10.8 39 39 A P + 0 0 113 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.408 60.5 30.3 -88.7 165.9 13.8 -9.8 13.9 40 40 A G S S- 0 0 67 -2,-0.1 2,-0.1 19,-0.0 -2,-0.1 -0.305 95.2 -32.1 89.0-173.9 11.5 -12.9 14.1 41 41 A R - 0 0 191 -2,-0.1 19,-0.4 19,-0.0 2,-0.3 -0.437 53.5-173.5 -88.3 161.8 11.1 -16.0 12.1 42 42 A W - 0 0 99 17,-0.1 17,-0.2 -2,-0.1 15,-0.1 -0.831 21.6-123.5-139.2 170.5 11.7 -16.2 8.3 43 43 A K E -I 58 0B 80 15,-2.0 15,-3.1 -2,-0.3 13,-0.1 -0.992 31.5-116.1-115.7 137.1 11.3 -18.9 5.5 44 44 A P E -I 57 0B 86 0, 0.0 2,-0.4 0, 0.0 13,-0.2 -0.398 34.5-168.2 -67.2 148.8 14.2 -19.9 3.4 45 45 A K E -I 56 0B 65 11,-2.2 11,-2.9 -2,-0.0 2,-0.7 -0.997 17.0-142.1-141.4 132.3 13.8 -19.0 -0.2 46 46 A M E +I 55 0B 103 -2,-0.4 9,-0.2 9,-0.2 2,-0.2 -0.868 33.1 168.0 -96.6 119.9 15.8 -20.1 -3.1 47 47 A V E +I 54 0B 29 7,-3.3 7,-3.1 -2,-0.7 2,-0.2 -0.648 36.0 32.8-123.2-179.8 16.3 -17.3 -5.7 48 48 A G E -I 53 0B 73 5,-0.2 5,-0.2 -2,-0.2 3,-0.1 -0.506 52.8-154.7 73.6-141.7 18.4 -16.6 -8.8 49 49 A G E > +I 52 0B 33 3,-0.8 2,-0.8 1,-0.3 3,-0.7 0.154 51.0 117.1 148.9 -21.8 19.3 -19.6 -11.1 50 50 A I T 3 S- 0 0 178 1,-0.3 -1,-0.3 0, 0.0 0, 0.0 -0.657 99.0 -11.3 -86.7 110.9 22.5 -18.6 -12.8 51 51 A G T 3 S- 0 0 93 -2,-0.8 -1,-0.3 -3,-0.1 2,-0.2 0.506 140.4 -34.5 84.2 8.7 25.4 -20.9 -11.9 52 52 A G E < S-I 49 0B 41 -3,-0.7 -3,-0.8 2,-0.0 2,-0.3 -0.806 83.4 -67.7 130.5-178.9 23.1 -22.2 -9.1 53 53 A F E -I 48 0B 146 -2,-0.2 2,-0.4 -5,-0.2 -5,-0.2 -0.848 38.9-133.3-109.1 149.8 20.4 -20.9 -6.8 54 54 A L E -I 47 0B 67 -7,-3.1 -7,-3.3 -2,-0.3 2,-0.6 -0.869 14.2-137.6-103.7 134.2 21.0 -18.4 -3.9 55 55 A K E +I 46 0B 149 -2,-0.4 2,-0.2 -9,-0.2 -9,-0.2 -0.813 32.7 168.0 -91.4 123.7 19.5 -19.2 -0.5 56 56 A V E -I 45 0B 4 -11,-2.9 -11,-2.2 -2,-0.6 2,-0.6 -0.780 35.3-108.5-127.8 172.2 18.0 -16.1 1.2 57 57 A R E -IJ 44 77B 93 20,-2.2 20,-2.3 -2,-0.2 2,-0.6 -0.917 25.9-149.3-110.4 124.0 15.7 -15.4 4.2 58 58 A E E -IJ 43 76B 32 -15,-3.1 -15,-2.0 -2,-0.6 2,-0.5 -0.835 11.7-169.4 -99.1 120.7 12.2 -14.3 3.6 59 59 A Y E - J 0 75B 11 16,-2.9 16,-2.6 -2,-0.6 3,-0.3 -0.897 9.7-147.3-106.7 133.3 10.6 -12.1 6.1 60 60 A D E S+ 0 0 78 -2,-0.5 14,-0.2 -19,-0.4 13,-0.1 -0.641 70.4 9.0 -97.5 147.8 6.9 -11.3 6.0 61 61 A Q E S+ 0 0 152 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.853 77.3 169.6 59.6 48.4 5.1 -8.1 7.1 62 62 A V E - J 0 73B 8 11,-2.7 11,-2.2 -3,-0.3 2,-0.2 -0.696 37.9-113.3 -92.9 134.0 8.2 -5.9 7.5 63 63 A P E - J 0 72B 80 0, 0.0 -47,-2.4 0, 0.0 2,-0.4 -0.513 38.6-178.3 -72.2 132.0 7.7 -2.2 8.0 64 64 A I E -EJ 15 71B 3 7,-2.6 7,-3.5 -2,-0.2 2,-0.4 -0.998 11.6-164.8-132.9 135.9 9.1 -0.2 5.1 65 65 A E E +EJ 14 70B 55 -51,-2.3 -51,-2.5 -2,-0.4 2,-0.4 -0.987 11.8 170.0-125.4 125.5 9.2 3.6 4.7 66 66 A I E > S-EJ 13 69B 0 3,-2.1 3,-2.2 -2,-0.4 -53,-0.1 -0.979 72.9 -20.1-137.3 119.7 9.8 5.3 1.4 67 67 A A T 3 S- 0 0 63 -55,-0.6 3,-0.1 -2,-0.4 -1,-0.1 0.880 128.8 -48.4 55.3 44.2 9.4 9.1 0.8 68 68 A G T 3 S+ 0 0 59 1,-0.2 2,-0.7 0, 0.0 -1,-0.3 0.393 110.5 122.4 79.8 -5.2 7.1 9.3 3.9 69 69 A H E < - J 0 66B 64 -3,-2.2 -3,-2.1 2,-0.0 2,-0.6 -0.826 48.0-158.2 -93.8 120.2 4.9 6.4 2.9 70 70 A K E + J 0 65B 169 -2,-0.7 -5,-0.2 -5,-0.2 2,-0.2 -0.856 27.4 153.6-100.7 120.1 4.9 3.7 5.7 71 71 A V E - J 0 64B 23 -7,-3.5 -7,-2.6 -2,-0.6 2,-0.4 -0.734 37.4-123.3-133.9 174.6 3.9 0.3 4.3 72 72 A I E + J 0 63B 84 -2,-0.2 2,-0.3 -9,-0.2 -11,-0.1 -0.992 38.1 148.5-125.3 142.1 4.4 -3.3 5.1 73 73 A G E - J 0 62B 11 -11,-2.2 -11,-2.7 -2,-0.4 2,-0.3 -0.980 48.6 -79.4-155.7 174.7 5.8 -5.9 2.8 74 74 A T E - 0 0 39 -2,-0.3 -43,-0.4 -13,-0.2 2,-0.4 -0.663 44.7-169.5 -77.3 134.0 7.8 -9.1 2.2 75 75 A V E - J 0 59B 0 -16,-2.6 -16,-2.9 -2,-0.3 2,-0.4 -0.993 11.8-151.5-130.2 129.9 11.6 -8.5 2.4 76 76 A L E -gJ 32 58B 8 -45,-2.5 -43,-2.4 -2,-0.4 2,-0.5 -0.830 8.9-157.0 -93.8 146.3 14.3 -10.9 1.5 77 77 A V E +gJ 33 57B 10 -20,-2.3 -20,-2.2 -2,-0.4 -43,-0.2 -0.972 43.3 97.1-123.2 122.2 17.7 -10.6 3.3 78 78 A G S S- 0 0 11 -45,-2.1 -22,-0.1 -2,-0.5 -2,-0.0 -0.966 76.7 -41.0 178.7-179.9 20.7 -12.1 1.5 79 79 A P + 0 0 75 0, 0.0 3,-0.1 0, 0.0 -45,-0.0 -0.265 59.8 160.7 -64.0 133.9 23.7 -11.1 -0.7 80 80 A T - 0 0 19 1,-0.1 -46,-0.1 3,-0.0 3,-0.1 -0.925 46.2-131.3-155.3 133.3 22.8 -8.6 -3.5 81 81 A P S S+ 0 0 105 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.893 99.2 2.4 -52.4 -43.5 25.1 -6.3 -5.6 82 82 A V S S- 0 0 64 -3,-0.1 2,-0.2 -59,-0.0 -60,-0.1 -0.968 90.6 -96.1-137.8 161.1 22.6 -3.5 -4.7 83 83 A N - 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