==== 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 3OUD . COMPND 2 MOLECULE: MDR HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR Z.LIU,Y.WANG,J.BRUNZELLE,I.A.KOVARI,L.C.KOVARI . 203 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10877.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 142 70.0 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 . 70 34.5 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 3.0 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 . 38 18.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 5.4 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 . 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 3 1 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 75 0, 0.0 197,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 171.4 4.2 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 -0.987 360.0-164.1-112.1 119.2 3.6 34.1 -3.3 3 3 A I E -A 196 0A 32 193,-3.0 193,-2.4 -2,-0.5 2,-0.1 -0.911 4.7-152.8-107.9 119.0 0.2 32.6 -2.6 4 4 A T - 0 0 74 -2,-0.6 3,-0.3 191,-0.2 191,-0.1 -0.443 16.0-129.7 -84.7 168.2 -1.2 32.9 1.0 5 5 A L S S+ 0 0 2 189,-0.4 185,-0.2 1,-0.2 184,-0.1 0.125 75.3 106.5-115.0 21.7 -3.6 30.3 2.2 6 6 A W S S+ 0 0 169 183,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.810 92.3 30.8 -70.0 -26.8 -6.6 32.2 3.6 7 7 A Q S S- 0 0 162 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.783 110.8 -77.4-119.0 168.7 -8.5 31.0 0.5 8 8 A R - 0 0 118 -2,-0.3 2,-2.2 1,-0.1 118,-0.1 -0.446 48.5-118.3 -65.7 133.9 -8.2 27.8 -1.5 9 9 A P + 0 0 4 0, 0.0 15,-2.8 0, 0.0 2,-0.4 -0.457 48.4 166.8 -80.0 75.1 -5.1 28.1 -3.8 10 10 A I E +D 23 0B 85 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.713 8.6 179.3 -91.8 132.1 -6.8 27.8 -7.1 11 11 A V E -D 22 0B 13 11,-3.0 11,-2.3 -2,-0.4 2,-0.3 -0.914 30.4-105.3-130.7 159.7 -4.8 28.8 -10.2 12 12 A T E -D 21 0B 65 -2,-0.3 55,-2.4 9,-0.2 2,-0.3 -0.684 37.0-174.5 -85.0 136.6 -5.3 28.9 -14.0 13 13 A I E -DE 20 66B 1 7,-2.8 7,-2.6 -2,-0.3 2,-0.5 -0.923 19.5-142.6-125.7 154.6 -3.6 26.2 -16.0 14 14 A K E +DE 19 65B 100 51,-2.6 51,-2.6 -2,-0.3 2,-0.3 -0.989 35.4 155.2-117.0 120.4 -3.3 25.7 -19.7 15 15 A I E > -DE 18 64B 3 3,-2.4 3,-2.1 -2,-0.5 22,-0.1 -0.994 58.5 -0.1-147.9 145.3 -3.6 22.1 -20.8 16 16 A G T 3 S- 0 0 33 47,-0.5 21,-0.3 -2,-0.3 -1,-0.1 0.859 129.8 -56.8 47.1 41.6 -4.5 20.1 -24.0 17 17 A G T 3 S+ 0 0 82 1,-0.2 2,-0.3 19,-0.1 -1,-0.3 0.706 118.4 105.4 59.2 29.3 -5.2 23.4 -25.6 18 18 A Q E < -D 15 0B 59 -3,-2.1 -3,-2.4 2,-0.0 2,-0.5 -0.949 68.5-124.7-131.7 151.2 -7.8 24.5 -22.9 19 19 A L E +D 14 0B 121 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.878 40.9 168.7 -92.3 128.2 -7.8 27.0 -20.0 20 20 A K E -D 13 0B 32 -7,-2.6 -7,-2.8 -2,-0.5 2,-0.4 -0.854 32.1-125.2-132.8 164.1 -8.8 25.3 -16.7 21 21 A E E +D 12 0B 108 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.918 33.3 174.0-108.8 141.3 -8.8 26.1 -13.0 22 22 A A E -D 11 0B 1 -11,-2.3 -11,-3.0 -2,-0.4 2,-0.5 -0.992 30.3-114.9-149.7 153.9 -7.0 23.7 -10.5 23 23 A L E -Df 10 84B 7 60,-2.8 62,-3.0 -2,-0.3 2,-0.8 -0.768 22.3-131.2 -93.8 124.7 -6.1 23.5 -6.9 24 24 A L E - f 0 85B 0 -15,-2.8 2,-0.6 -2,-0.5 62,-0.2 -0.679 36.6-175.5 -71.8 107.8 -2.5 23.6 -5.8 25 25 A N > + 0 0 0 60,-2.8 3,-1.9 -2,-0.8 62,-0.4 -0.840 26.6 179.5-124.5 93.2 -2.7 20.6 -3.4 26 26 A T T 3 S+ 0 0 1 -2,-0.6 -1,-0.1 1,-0.3 97,-0.1 0.601 85.9 64.1 -66.6 -15.1 0.5 19.7 -1.4 27 27 A G T 3 S+ 0 0 2 174,-0.3 2,-0.5 80,-0.1 -1,-0.3 0.517 90.7 81.3 -84.5 -4.7 -1.6 16.8 0.1 28 28 A A < - 0 0 0 -3,-1.9 59,-3.1 172,-0.3 60,-0.2 -0.887 60.2-162.7-104.2 127.7 -1.8 15.2 -3.3 29 29 A D S S+ 0 0 38 -2,-0.5 59,-1.6 57,-0.2 2,-0.2 0.891 76.8 36.1 -66.8 -39.0 1.0 13.0 -4.8 30 30 A D S S- 0 0 48 57,-0.2 2,-0.5 56,-0.1 57,-0.1 -0.686 80.4-113.1-120.6 165.4 -0.4 13.2 -8.4 31 31 A T - 0 0 0 43,-0.4 45,-2.7 -2,-0.2 2,-0.4 -0.837 32.0-174.5-100.9 126.1 -2.2 15.7 -10.7 32 32 A V E +gH 76 84B 6 52,-1.7 52,-2.9 -2,-0.5 2,-0.4 -0.987 5.2 174.6-128.2 127.0 -5.8 14.7 -11.6 33 33 A L E -g 77 0B 0 43,-2.8 45,-2.0 -2,-0.4 2,-0.3 -0.982 14.1-151.7-130.7 142.5 -7.8 16.6 -14.1 34 34 A E + 0 0 72 -2,-0.4 3,-0.1 43,-0.2 49,-0.1 -0.758 69.9 25.4-107.9 159.4 -11.2 16.0 -15.6 35 35 A E S S+ 0 0 158 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.931 85.0 124.1 63.7 47.8 -12.8 17.0 -19.0 36 36 A V - 0 0 2 -3,-0.2 2,-0.7 2,-0.0 -1,-0.2 -0.996 51.2-146.0-137.5 141.0 -9.6 17.3 -20.9 37 37 A N - 0 0 126 -2,-0.4 -3,-0.0 -21,-0.3 -22,-0.0 -0.917 19.6-172.8-114.5 106.9 -8.6 15.5 -24.1 38 38 A L - 0 0 18 -2,-0.7 2,-0.1 2,-0.1 -2,-0.0 -0.829 17.1-129.2-102.1 140.2 -5.0 14.7 -24.4 39 39 A P + 0 0 113 0, 0.0 -1,-0.0 0, 0.0 -23,-0.0 -0.287 61.9 24.1 -77.0 164.1 -3.3 13.2 -27.5 40 40 A G S S- 0 0 66 -2,-0.1 2,-0.1 19,-0.0 -2,-0.1 -0.241 95.1 -15.3 82.2-166.9 -1.1 10.1 -27.6 41 41 A R + 0 0 228 19,-0.1 19,-0.4 -2,-0.0 2,-0.3 -0.408 53.7 170.3 -88.2 154.8 -0.6 7.1 -25.5 42 42 A W - 0 0 126 17,-0.1 17,-0.2 -2,-0.1 15,-0.1 -0.919 19.2-147.4-147.4 166.2 -1.8 6.4 -22.0 43 43 A K E -I 58 0B 110 15,-1.5 15,-3.4 -2,-0.3 2,-0.1 -0.978 31.7-103.3-134.6 148.7 -2.1 3.5 -19.5 44 44 A P E -I 57 0B 82 0, 0.0 2,-0.4 0, 0.0 13,-0.2 -0.372 35.9-169.2 -68.1 148.0 -4.7 2.9 -16.8 45 45 A K E -I 56 0B 70 11,-2.2 11,-3.1 -2,-0.1 2,-0.6 -0.993 17.1-136.0-138.1 137.4 -3.8 3.7 -13.3 46 46 A L E +I 55 0B 109 -2,-0.4 9,-0.2 9,-0.2 2,-0.2 -0.845 33.0 171.0 -92.1 125.2 -5.7 2.8 -10.1 47 47 A I E +I 54 0B 34 7,-3.2 7,-2.5 -2,-0.6 2,-0.4 -0.678 44.1 30.0-126.6 178.7 -5.9 5.7 -7.6 48 48 A G E -I 53 0B 72 -2,-0.2 5,-0.2 5,-0.2 3,-0.1 -0.607 57.4-171.4 72.7-125.7 -7.7 6.5 -4.4 49 49 A G + 0 0 25 3,-1.3 2,-0.6 -2,-0.4 3,-0.5 0.059 45.8 110.2 124.9 -25.5 -8.2 3.1 -2.7 50 50 A I S S+ 0 0 149 1,-0.2 -1,-0.4 0, 0.0 0, 0.0 -0.751 98.8 1.8 -83.4 118.5 -10.5 3.9 0.2 51 51 A G S S- 0 0 96 -2,-0.6 2,-0.3 -3,-0.1 -1,-0.2 0.302 143.5 -38.6 90.7 -6.3 -14.0 2.4 -0.5 52 52 A G S S- 0 0 40 -3,-0.5 -3,-1.3 2,-0.0 2,-0.3 -0.781 79.4 -78.9 134.7 171.2 -12.5 1.0 -3.8 53 53 A F E -I 48 0B 140 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.742 30.6-136.6-101.9 157.0 -10.1 2.3 -6.4 54 54 A V E -I 47 0B 67 -7,-2.5 -7,-3.2 -2,-0.3 2,-0.5 -0.963 17.7-138.1-109.7 132.0 -10.8 4.8 -9.2 55 55 A K E +I 46 0B 149 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.815 29.6 170.2 -90.9 128.8 -9.4 4.0 -12.6 56 56 A V E -I 45 0B 4 -11,-3.1 -11,-2.2 -2,-0.5 2,-0.6 -0.810 37.1-106.0-128.2 170.9 -7.9 6.9 -14.5 57 57 A R E -IJ 44 77B 89 20,-2.1 20,-2.6 -2,-0.3 2,-0.6 -0.890 30.8-148.2 -99.3 127.6 -5.8 7.3 -17.7 58 58 A Q E -IJ 43 76B 30 -15,-3.4 -15,-1.5 -2,-0.6 2,-0.5 -0.842 13.5-172.0 -99.7 120.2 -2.2 8.2 -17.0 59 59 A Y E - J 0 75B 9 16,-2.5 16,-2.5 -2,-0.6 3,-0.4 -0.948 13.3-145.6-109.3 132.4 -0.5 10.4 -19.5 60 60 A D E + 0 0 76 -2,-0.5 14,-0.1 -19,-0.4 13,-0.1 -0.602 68.1 8.1 -99.7 153.8 3.2 10.9 -19.2 61 61 A Q E S+ 0 0 158 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.841 78.3 177.7 52.0 44.2 5.4 14.0 -20.0 62 62 A V E - J 0 73B 13 11,-2.3 11,-1.9 -3,-0.4 2,-0.4 -0.648 29.5-127.9 -79.3 123.9 2.4 16.2 -20.6 63 63 A P E + J 0 72B 96 0, 0.0 -47,-0.5 0, 0.0 2,-0.3 -0.590 41.2 165.8 -66.6 129.2 3.2 19.8 -21.5 64 64 A I E -EJ 15 71B 5 7,-2.4 7,-3.0 -2,-0.4 2,-0.5 -0.993 32.2-141.7-147.2 141.2 1.2 22.0 -19.1 65 65 A E E -EJ 14 70B 47 -51,-2.6 -51,-2.6 -2,-0.3 2,-0.6 -0.945 18.8-171.3-107.0 125.0 1.3 25.7 -18.2 66 66 A I E > S-EJ 13 69B 0 3,-2.7 3,-2.4 -2,-0.5 -53,-0.2 -0.972 71.3 -29.9-121.7 112.2 0.6 26.3 -14.5 67 67 A C T 3 S- 0 0 48 -55,-2.4 -1,-0.1 -2,-0.6 -54,-0.1 0.851 128.5 -43.2 53.8 39.9 0.2 29.9 -13.6 68 68 A G T 3 S+ 0 0 48 1,-0.2 2,-0.6 -56,-0.2 -1,-0.3 0.019 113.8 113.5 97.6 -29.0 2.5 31.1 -16.3 69 69 A H E < - 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