==== 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 3OU4 . 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) . 10817.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 139 68.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 6.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 68 33.3 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 . 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 . 34 16.7 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 . 9 4.4 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 . 1 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 2 2 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 72 0, 0.0 197,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 164.6 4.0 -34.4 7.0 2 2 A Q E -A 197 0A 132 195,-0.2 2,-0.6 193,-0.0 195,-0.2 -0.982 360.0-161.8-108.2 120.4 3.6 -34.2 3.3 3 3 A I E -A 196 0A 31 193,-3.1 193,-2.3 -2,-0.5 2,-0.1 -0.900 4.3-151.9-111.8 112.9 0.2 -32.7 2.5 4 4 A T - 0 0 74 -2,-0.6 3,-0.4 191,-0.2 191,-0.1 -0.384 15.5-131.4 -75.9 164.2 -1.4 -33.1 -0.9 5 5 A L S S+ 0 0 2 189,-0.4 185,-0.2 1,-0.2 184,-0.1 0.120 74.9 106.4-113.1 22.4 -3.7 -30.4 -2.1 6 6 A W S S+ 0 0 174 183,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.801 92.3 31.5 -67.4 -29.5 -6.8 -32.4 -3.4 7 7 A Q S S- 0 0 159 -3,-0.4 0, 0.0 179,-0.0 0, 0.0 -0.777 111.0 -77.0-117.7 166.2 -8.6 -31.2 -0.3 8 8 A R - 0 0 109 -2,-0.3 2,-2.3 1,-0.1 118,-0.1 -0.464 47.9-118.9 -62.7 130.2 -8.2 -27.9 1.7 9 9 A P + 0 0 5 0, 0.0 15,-2.9 0, 0.0 2,-0.4 -0.457 49.1 166.5 -77.2 75.4 -5.1 -28.2 3.9 10 10 A I E +D 23 0B 84 -2,-2.3 2,-0.3 13,-0.2 13,-0.2 -0.737 9.0 179.8 -92.1 131.4 -6.8 -27.9 7.3 11 11 A V E -D 22 0B 12 11,-2.8 11,-2.5 -2,-0.4 2,-0.3 -0.886 30.3-103.7-129.6 161.7 -4.7 -28.8 10.3 12 12 A T E -D 21 0B 73 -2,-0.3 55,-2.7 9,-0.2 2,-0.3 -0.673 38.4-175.4 -84.3 138.1 -5.2 -28.9 14.1 13 13 A I E -DE 20 66B 2 7,-2.9 7,-2.7 -2,-0.3 2,-0.5 -0.933 21.2-143.3-130.4 155.2 -3.6 -26.2 16.1 14 14 A K E +DE 19 65B 107 51,-2.3 51,-2.4 -2,-0.3 2,-0.3 -0.992 33.5 159.0-118.4 121.1 -3.2 -25.4 19.9 15 15 A I E > -DE 18 64B 2 3,-2.4 3,-2.1 -2,-0.5 22,-0.2 -0.993 61.4 -5.7-146.6 132.9 -3.5 -21.8 20.7 16 16 A G T 3 S- 0 0 37 47,-0.5 21,-0.2 -2,-0.3 3,-0.1 0.754 128.2 -54.9 57.9 28.6 -4.3 -19.9 24.0 17 17 A G T 3 S+ 0 0 88 1,-0.3 2,-0.3 19,-0.1 -1,-0.3 0.514 118.2 108.4 81.8 8.5 -5.1 -23.2 25.7 18 18 A Q E < -D 15 0B 67 -3,-2.1 -3,-2.4 0, 0.0 2,-0.5 -0.842 66.4-130.4-118.5 150.7 -7.6 -24.2 23.1 19 19 A L E +D 14 0B 120 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.875 41.1 159.4 -94.5 132.7 -7.7 -26.8 20.3 20 20 A K E -D 13 0B 35 -7,-2.7 -7,-2.9 -2,-0.5 2,-0.3 -0.877 35.1-122.2-143.7 171.3 -8.7 -25.3 16.9 21 21 A E E +D 12 0B 123 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.938 29.5 176.3-118.0 147.7 -8.5 -26.0 13.2 22 22 A A E -D 11 0B 2 -11,-2.5 -11,-2.8 -2,-0.3 2,-0.5 -0.989 29.8-112.0-150.7 157.2 -7.0 -23.7 10.6 23 23 A L E -Df 10 84B 7 60,-2.9 62,-3.0 -2,-0.3 2,-0.8 -0.767 24.5-130.4 -94.0 125.5 -6.2 -23.6 6.9 24 24 A L E - f 0 85B 0 -15,-2.9 2,-0.6 -2,-0.5 62,-0.2 -0.686 36.2-174.6 -74.1 108.8 -2.5 -23.6 5.8 25 25 A N > + 0 0 0 60,-2.9 3,-1.9 -2,-0.8 62,-0.4 -0.857 26.8 179.9-122.4 97.0 -2.7 -20.7 3.4 26 26 A T T 3 S+ 0 0 1 -2,-0.6 -1,-0.1 1,-0.3 97,-0.1 0.650 85.6 63.8 -71.8 -12.8 0.3 -19.8 1.3 27 27 A G T 3 S+ 0 0 2 175,-0.3 2,-0.5 80,-0.1 -1,-0.3 0.517 90.1 81.1 -83.8 -5.1 -1.7 -16.9 -0.2 28 28 A A < - 0 0 0 -3,-1.9 59,-3.0 173,-0.3 173,-0.3 -0.893 60.0-162.4-106.6 130.2 -1.9 -15.2 3.2 29 29 A D S S+ 0 0 32 171,-3.2 59,-1.4 -2,-0.5 2,-0.2 0.867 77.3 38.0 -69.3 -37.1 0.9 -13.1 4.6 30 30 A D S S- 0 0 43 170,-0.5 2,-0.5 57,-0.2 57,-0.1 -0.695 80.2-114.5-121.2 162.5 -0.5 -13.2 8.1 31 31 A T - 0 0 0 43,-0.4 45,-2.8 -2,-0.2 2,-0.4 -0.861 31.2-175.1 -99.3 127.3 -2.2 -15.6 10.5 32 32 A V E +gH 76 84B 11 52,-1.5 52,-2.8 -2,-0.5 2,-0.4 -0.989 5.6 173.1-128.6 122.3 -5.8 -14.7 11.5 33 33 A L E -g 77 0B 0 43,-2.7 45,-1.8 -2,-0.4 2,-0.3 -0.967 15.5-149.2-128.0 146.5 -7.8 -16.7 14.0 34 34 A E S S+ 0 0 58 -2,-0.4 3,-0.1 43,-0.2 49,-0.0 -0.767 70.4 25.5-110.8 160.3 -11.2 -16.0 15.6 35 35 A E S S+ 0 0 152 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.898 83.4 128.8 60.0 43.0 -12.6 -16.9 19.0 36 36 A V - 0 0 8 -3,-0.2 2,-0.7 2,-0.0 -1,-0.2 -0.991 48.4-149.7-125.6 139.8 -9.3 -17.1 20.9 37 37 A N - 0 0 121 -2,-0.4 -3,-0.0 -21,-0.2 -22,-0.0 -0.951 20.6-172.9-107.6 112.3 -8.5 -15.3 24.1 38 38 A L - 0 0 13 -2,-0.7 2,-0.1 2,-0.1 -2,-0.0 -0.881 15.5-134.6-106.2 141.2 -4.8 -14.5 24.2 39 39 A P + 0 0 110 0, 0.0 -23,-0.0 0, 0.0 -1,-0.0 -0.395 62.7 32.0 -83.6 166.9 -3.1 -13.1 27.3 40 40 A G S S- 0 0 61 -2,-0.1 -2,-0.1 19,-0.0 2,-0.0 -0.175 95.9 -12.5 80.2-175.4 -0.6 -10.2 27.2 41 41 A R + 0 0 236 19,-0.1 19,-0.5 18,-0.0 2,-0.3 -0.236 54.3 168.9 -77.8 149.0 -0.2 -7.1 25.0 42 42 A W - 0 0 133 17,-0.2 17,-0.2 -2,-0.0 15,-0.1 -0.953 16.2-158.6-144.4 163.8 -1.9 -6.3 21.7 43 43 A K E -I 58 0B 98 15,-1.6 15,-3.3 -2,-0.3 2,-0.1 -0.987 33.1-100.3-138.5 149.1 -2.4 -3.4 19.3 44 44 A P E -I 57 0B 84 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.389 38.5-172.4 -65.2 147.8 -5.0 -2.8 16.7 45 45 A K E -I 56 0B 71 11,-2.4 11,-2.8 -2,-0.1 2,-0.5 -0.996 18.7-137.3-141.2 137.6 -4.2 -3.6 13.0 46 46 A L E +I 55 0B 104 -2,-0.3 9,-0.2 9,-0.2 2,-0.2 -0.843 32.1 170.7 -94.0 127.2 -6.1 -2.9 9.8 47 47 A I E +I 54 0B 24 7,-3.2 7,-2.3 -2,-0.5 2,-0.3 -0.684 41.5 33.6-127.3-178.3 -6.0 -5.7 7.3 48 48 A G E -I 53 0B 33 -2,-0.2 5,-0.2 5,-0.2 3,-0.1 -0.564 55.7-159.2 69.1-130.7 -7.8 -6.6 4.1 49 49 A G + 0 0 36 3,-0.8 2,-0.5 1,-0.5 3,-0.2 0.161 52.5 110.7 133.4 -20.7 -8.4 -3.5 2.0 50 50 A I S S- 0 0 127 1,-0.2 -1,-0.5 0, 0.0 0, 0.0 -0.809 97.0 -2.8 -84.4 127.3 -11.2 -4.6 -0.3 51 51 A G S S- 0 0 95 -2,-0.5 2,-0.3 -3,-0.1 -1,-0.2 0.297 138.8 -43.2 81.1 -6.2 -14.6 -2.8 0.5 52 52 A G S S- 0 0 37 -3,-0.2 -3,-0.8 2,-0.0 2,-0.3 -0.916 84.3 -67.1 140.1-166.7 -12.9 -1.1 3.5 53 53 A F E -I 48 0B 137 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.871 32.7-135.3-117.7 156.9 -10.5 -2.5 6.1 54 54 A V E -I 47 0B 72 -7,-2.3 -7,-3.2 -2,-0.3 2,-0.4 -0.944 19.2-141.0-108.0 132.1 -11.0 -5.1 8.9 55 55 A K E +I 46 0B 146 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.803 27.7 170.2 -96.6 130.3 -9.6 -4.2 12.3 56 56 A V E -I 45 0B 5 -11,-2.8 -11,-2.4 -2,-0.4 2,-0.6 -0.832 37.5-104.3-129.9 166.0 -8.0 -7.0 14.3 57 57 A R E -IJ 44 77B 88 20,-2.5 20,-2.7 -2,-0.3 2,-0.6 -0.888 31.0-147.1 -94.7 123.8 -5.9 -7.3 17.4 58 58 A Q E -IJ 43 76B 32 -15,-3.3 -15,-1.6 -2,-0.6 2,-0.5 -0.834 15.2-174.7 -92.3 117.3 -2.2 -8.0 16.7 59 59 A Y E - J 0 75B 6 16,-2.4 16,-2.5 -2,-0.6 3,-0.4 -0.960 15.1-146.3-109.3 125.5 -0.5 -10.1 19.4 60 60 A D E + 0 0 77 -2,-0.5 14,-0.1 -19,-0.5 13,-0.1 -0.587 68.9 7.9 -92.4 153.8 3.2 -10.6 18.9 61 61 A Q E S+ 0 0 162 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.896 78.9 176.4 49.1 54.2 5.4 -13.6 19.7 62 62 A V E - J 0 73B 13 11,-2.4 11,-1.8 -3,-0.4 2,-0.3 -0.778 30.6-125.6 -90.7 126.4 2.5 -15.9 20.5 63 63 A P E + J 0 72B 98 0, 0.0 -47,-0.5 0, 0.0 2,-0.3 -0.569 41.6 166.7 -69.1 132.9 3.3 -19.5 21.3 64 64 A I E -EJ 15 71B 5 7,-2.4 7,-3.1 -2,-0.3 2,-0.5 -0.993 31.4-142.9-149.1 140.1 1.3 -21.8 19.0 65 65 A E E -EJ 14 70B 44 -51,-2.4 -51,-2.3 -2,-0.3 2,-0.5 -0.932 18.2-170.9-106.2 127.1 1.4 -25.5 18.1 66 66 A I E > S-EJ 13 69B 0 3,-2.6 3,-2.1 -2,-0.5 -53,-0.2 -0.963 71.4 -28.3-124.4 112.3 0.6 -26.3 14.5 67 67 A C T 3 S- 0 0 48 -55,-2.7 -1,-0.2 -2,-0.5 -54,-0.1 0.913 130.2 -43.0 48.2 49.0 0.2 -29.9 13.5 68 68 A G T 3 S+ 0 0 54 -56,-0.2 2,-0.6 1,-0.2 -1,-0.3 0.333 113.7 116.6 85.4 -6.7 2.6 -30.9 16.4 69 69 A H E < - 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