==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=17-APR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/PEPTIDE 14-SEP-10 3OU3 . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR Z.LIU,Y.WANG,J.BRUNZELLE,I.A.KOVARI,L.C.KOVARI . 204 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10851.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 138 67.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 5.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 69 33.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.5 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 2.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 2 1.0 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 15.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 10 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 10 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.5 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 . 3 1 3 0 0 4 0 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, 0.0 197,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 165.3 26.9 -11.6 7.1 2 2 A Q E -A 197 0A 131 195,-0.2 2,-0.6 193,-0.0 195,-0.2 -0.976 360.0-162.4-107.0 117.6 26.4 -11.4 3.3 3 3 A I E -A 196 0A 34 193,-3.2 193,-2.3 -2,-0.5 2,-0.1 -0.885 4.5-151.6-109.0 115.8 23.0 -9.9 2.5 4 4 A T - 0 0 73 -2,-0.6 3,-0.4 191,-0.2 191,-0.1 -0.430 15.8-131.1 -79.9 161.4 21.5 -10.3 -0.9 5 5 A L S S+ 0 0 1 189,-0.5 185,-0.2 1,-0.2 184,-0.1 0.141 75.1 106.9-109.0 23.1 19.1 -7.6 -2.1 6 6 A W S S+ 0 0 174 183,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.814 91.9 31.7 -66.4 -29.5 16.1 -9.6 -3.4 7 7 A Q S S- 0 0 158 -3,-0.4 0, 0.0 1,-0.0 0, 0.0 -0.755 111.1 -77.0-114.7 167.9 14.2 -8.4 -0.3 8 8 A R - 0 0 103 -2,-0.3 2,-2.3 1,-0.1 118,-0.1 -0.481 48.6-117.8 -64.8 132.1 14.6 -5.2 1.7 9 9 A P + 0 0 4 0, 0.0 15,-2.8 0, 0.0 2,-0.4 -0.444 49.0 167.7 -77.9 74.3 17.7 -5.4 3.9 10 10 A I E +D 23 0B 87 -2,-2.3 2,-0.3 13,-0.2 13,-0.2 -0.732 8.2 179.8 -90.3 130.2 16.0 -5.1 7.3 11 11 A V E -D 22 0B 11 11,-3.0 11,-2.5 -2,-0.4 2,-0.4 -0.878 30.1-105.4-128.6 159.8 18.1 -6.0 10.3 12 12 A T E -D 21 0B 74 -2,-0.3 55,-2.7 9,-0.2 2,-0.3 -0.702 38.5-175.9 -83.8 136.5 17.7 -6.1 14.1 13 13 A I E -DE 20 66B 1 7,-2.8 7,-2.6 -2,-0.4 2,-0.5 -0.930 21.5-142.3-129.3 155.6 19.3 -3.4 16.2 14 14 A K E +DE 19 65B 110 51,-2.5 51,-2.3 -2,-0.3 2,-0.3 -0.989 32.4 161.5-118.1 121.6 19.6 -2.6 19.9 15 15 A I E > -DE 18 64B 2 3,-2.3 3,-2.4 -2,-0.5 22,-0.1 -0.995 61.6 -9.6-145.8 131.2 19.3 1.0 20.8 16 16 A G T 3 S- 0 0 38 47,-0.5 21,-0.2 -2,-0.3 3,-0.1 0.775 128.1 -53.4 54.1 34.3 18.6 2.9 24.0 17 17 A G T 3 S+ 0 0 88 1,-0.3 2,-0.3 19,-0.1 -1,-0.3 0.490 118.3 108.0 79.6 8.2 17.7 -0.4 25.8 18 18 A Q E < -D 15 0B 68 -3,-2.4 -3,-2.3 0, 0.0 2,-0.5 -0.814 65.8-130.7-116.8 152.2 15.2 -1.4 23.1 19 19 A L E +D 14 0B 118 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.893 40.5 159.8 -94.9 131.9 15.1 -4.0 20.3 20 20 A K E -D 13 0B 40 -7,-2.6 -7,-2.8 -2,-0.5 2,-0.3 -0.872 34.3-123.6-141.6 172.2 14.1 -2.5 16.9 21 21 A E E +D 12 0B 124 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.937 29.4 176.0-118.7 148.8 14.3 -3.2 13.2 22 22 A A E -D 11 0B 2 -11,-2.5 -11,-3.0 -2,-0.3 2,-0.5 -0.985 30.2-110.4-152.1 159.7 15.8 -0.9 10.6 23 23 A L E -Df 10 84B 8 60,-2.7 62,-3.1 -2,-0.3 2,-0.8 -0.770 24.5-130.8 -96.1 125.8 16.6 -0.8 6.9 24 24 A L E - f 0 85B 0 -15,-2.8 2,-0.6 -2,-0.5 62,-0.2 -0.703 36.6-174.5 -75.4 107.1 20.3 -0.8 5.8 25 25 A N > - 0 0 0 60,-2.9 3,-1.7 -2,-0.8 62,-0.4 -0.863 26.5-179.7-121.5 97.5 20.1 2.1 3.4 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 97,-0.1 0.650 85.3 63.4 -70.8 -15.0 23.1 3.0 1.3 27 27 A G T 3 S+ 0 0 5 175,-0.3 2,-0.5 80,-0.1 -1,-0.3 0.529 90.3 81.8 -81.7 -7.3 21.1 5.9 -0.2 28 28 A A < - 0 0 0 -3,-1.7 59,-3.1 173,-0.3 173,-0.3 -0.869 60.0-163.1-105.6 129.5 20.9 7.6 3.2 29 29 A D S S+ 0 0 28 171,-3.3 59,-1.5 -2,-0.5 2,-0.2 0.869 76.9 39.0 -71.7 -37.2 23.7 9.7 4.6 30 30 A D S S- 0 0 43 170,-0.4 2,-0.5 57,-0.2 57,-0.1 -0.709 80.7-114.1-119.5 163.5 22.3 9.6 8.2 31 31 A T - 0 0 1 43,-0.4 45,-2.8 -2,-0.2 2,-0.5 -0.837 31.8-174.8 -98.8 126.9 20.6 7.2 10.5 32 32 A V E +gH 76 84B 10 52,-1.7 52,-2.8 -2,-0.5 2,-0.4 -0.987 5.6 173.0-129.2 125.6 17.1 8.1 11.5 33 33 A L E -g 77 0B 0 43,-2.6 45,-1.7 -2,-0.5 2,-0.3 -0.975 15.7-148.5-132.1 143.4 15.0 6.2 14.0 34 34 A E S S+ 0 0 63 -2,-0.4 3,-0.1 43,-0.2 49,-0.1 -0.747 71.3 24.9-108.3 161.7 11.6 6.8 15.6 35 35 A E S S+ 0 0 145 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.892 83.0 129.6 58.3 43.1 10.2 6.0 19.1 36 36 A V - 0 0 7 -3,-0.3 2,-0.7 2,-0.0 -1,-0.2 -0.978 46.8-153.3-122.5 141.8 13.5 5.8 20.9 37 37 A N - 0 0 123 -2,-0.4 -3,-0.0 -21,-0.2 -22,-0.0 -0.932 20.7-172.2-115.4 100.9 14.2 7.7 24.1 38 38 A L - 0 0 13 -2,-0.7 2,-0.1 2,-0.1 -2,-0.0 -0.790 15.4-133.0 -96.5 143.6 17.9 8.3 24.2 39 39 A P + 0 0 110 0, 0.0 -1,-0.0 0, 0.0 -23,-0.0 -0.331 63.6 34.9 -83.3 167.7 19.7 9.7 27.3 40 40 A G S S- 0 0 65 -2,-0.1 2,-0.1 19,-0.0 -2,-0.1 -0.212 96.0 -18.6 83.4-175.4 22.3 12.6 27.2 41 41 A R + 0 0 221 19,-0.1 19,-0.5 18,-0.0 2,-0.3 -0.339 53.9 170.9 -83.2 152.0 22.6 15.7 25.0 42 42 A W - 0 0 129 17,-0.2 17,-0.2 -2,-0.1 15,-0.1 -0.939 16.6-155.6-144.1 166.6 21.0 16.5 21.7 43 43 A K E -I 58 0B 112 15,-1.5 15,-3.5 -2,-0.3 2,-0.1 -0.980 33.2-101.8-138.3 147.8 20.5 19.4 19.2 44 44 A P E -I 57 0B 83 0, 0.0 2,-0.4 0, 0.0 13,-0.2 -0.428 38.0-170.9 -68.2 149.8 17.8 20.0 16.6 45 45 A K E -I 56 0B 70 11,-2.4 11,-2.9 -2,-0.1 2,-0.5 -0.995 18.2-136.7-139.5 137.3 18.7 19.2 13.0 46 46 A L E +I 55 0B 103 -2,-0.4 9,-0.2 9,-0.2 2,-0.2 -0.860 32.5 172.2 -92.5 126.6 16.8 19.9 9.8 47 47 A I E +I 54 0B 21 7,-3.0 7,-2.0 -2,-0.5 2,-0.2 -0.650 41.8 28.9-124.2-177.3 16.8 17.1 7.4 48 48 A G E -I 53 0B 41 -2,-0.2 5,-0.2 5,-0.2 3,-0.1 -0.486 55.4-161.2 64.2-131.2 15.1 16.2 4.1 49 49 A G + 0 0 36 3,-0.7 2,-0.5 1,-0.5 3,-0.3 0.201 49.1 117.4 131.5 -15.5 14.3 19.3 2.2 50 50 A I S S- 0 0 139 1,-0.2 -1,-0.5 0, 0.0 0, 0.0 -0.794 96.7 -4.9 -77.0 125.5 11.6 18.1 -0.3 51 51 A G S S- 0 0 95 -2,-0.5 2,-0.3 -3,-0.1 -1,-0.2 0.370 139.9 -40.2 76.0 0.4 8.3 20.0 0.5 52 52 A G S S- 0 0 37 -3,-0.3 -3,-0.7 2,-0.0 2,-0.3 -0.886 84.4 -69.7 137.0-169.6 9.9 21.7 3.5 53 53 A F E -I 48 0B 138 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.858 31.4-135.0-116.4 156.1 12.3 20.3 6.1 54 54 A V E -I 47 0B 72 -7,-2.0 -7,-3.0 -2,-0.3 2,-0.4 -0.936 19.6-139.7-105.3 134.7 11.7 17.8 8.9 55 55 A K E +I 46 0B 149 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.804 28.9 170.0 -96.4 129.9 13.2 18.7 12.4 56 56 A V E -I 45 0B 4 -11,-2.9 -11,-2.4 -2,-0.4 2,-0.6 -0.857 37.5-104.3-129.7 168.4 14.8 15.8 14.3 57 57 A R E -IJ 44 77B 87 20,-2.5 20,-2.7 -2,-0.3 2,-0.6 -0.877 30.7-147.1 -96.6 123.7 16.9 15.5 17.4 58 58 A Q E -IJ 43 76B 31 -15,-3.5 -15,-1.5 -2,-0.6 2,-0.5 -0.821 14.9-174.4 -92.2 117.9 20.6 14.8 16.7 59 59 A Y E - J 0 75B 6 16,-2.5 16,-2.6 -2,-0.6 3,-0.4 -0.955 15.1-146.0-110.2 123.2 22.4 12.6 19.3 60 60 A D E + 0 0 76 -2,-0.5 14,-0.1 -19,-0.5 -19,-0.1 -0.565 68.8 6.9 -90.1 152.2 26.1 12.2 18.9 61 61 A Q E S+ 0 0 153 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.881 78.7 177.0 51.7 53.2 28.2 9.2 19.6 62 62 A V E - J 0 73B 13 11,-2.5 11,-1.8 -3,-0.4 2,-0.3 -0.759 30.3-125.5 -89.2 127.6 25.3 6.9 20.5 63 63 A P E + J 0 72B 96 0, 0.0 -47,-0.5 0, 0.0 2,-0.3 -0.597 42.0 165.7 -70.3 133.4 26.1 3.3 21.3 64 64 A I E -EJ 15 71B 6 7,-2.4 7,-3.1 -2,-0.3 2,-0.5 -0.993 31.6-141.9-149.1 143.7 24.1 1.0 19.1 65 65 A E E -EJ 14 70B 46 -51,-2.3 -51,-2.5 -2,-0.3 2,-0.5 -0.947 18.3-170.2-110.9 128.4 24.3 -2.7 18.2 66 66 A I E > S-EJ 13 69B 0 3,-2.4 3,-2.2 -2,-0.5 -53,-0.2 -0.971 71.0 -28.3-126.9 112.7 23.5 -3.5 14.6 67 67 A C T 3 S- 0 0 50 -55,-2.7 -1,-0.1 -2,-0.5 -54,-0.1 0.900 130.3 -43.2 46.2 48.1 23.0 -7.1 13.6 68 68 A G T 3 S+ 0 0 54 -56,-0.2 2,-0.6 1,-0.2 -1,-0.3 0.305 113.2 117.4 88.9 -8.6 25.4 -8.1 16.5 69 69 A H E < - J 0 66B 65 -3,-2.2 -3,-2.4 0, 0.0 2,-0.7 -0.851 56.0-147.0 -99.4 114.8 28.0 -5.4 15.9 70 70 A K E + J 0 65B 174 -2,-0.6 -5,-0.2 -5,-0.2 2,-0.2 -0.725 37.5 151.3 -84.3 113.2 28.4 -3.0 18.8 71 71 A V E - 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