==== 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 3OUB . 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) . 10999.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 138 68.0 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 33.5 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 . 1 0.5 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 . 32 15.8 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 73 0, 0.0 197,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 165.4 4.0 -34.5 7.0 2 2 A Q E -A 197 0A 131 195,-0.2 2,-0.6 193,-0.0 195,-0.2 -0.984 360.0-161.7-109.6 119.3 3.6 -34.2 3.3 3 3 A I E -A 196 0A 32 193,-3.0 193,-2.3 -2,-0.5 2,-0.1 -0.894 4.2-151.9-111.1 113.0 0.2 -32.7 2.5 4 4 A T - 0 0 74 -2,-0.6 3,-0.3 191,-0.2 191,-0.1 -0.383 15.4-131.4 -76.4 165.0 -1.4 -33.1 -0.9 5 5 A L S S+ 0 0 1 189,-0.4 185,-0.2 1,-0.2 184,-0.1 0.121 74.8 106.4-113.5 22.5 -3.7 -30.4 -2.1 6 6 A W S S+ 0 0 175 183,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.793 92.3 31.7 -67.7 -29.0 -6.8 -32.4 -3.4 7 7 A Q S S- 0 0 160 -3,-0.3 0, 0.0 179,-0.0 0, 0.0 -0.783 111.0 -77.3-117.4 166.5 -8.6 -31.2 -0.3 8 8 A R - 0 0 119 -2,-0.3 2,-2.3 1,-0.1 118,-0.1 -0.457 47.7-119.1 -63.2 130.2 -8.2 -27.9 1.7 9 9 A P + 0 0 5 0, 0.0 15,-2.8 0, 0.0 2,-0.4 -0.452 48.9 166.6 -77.6 75.3 -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 -0.733 9.2-179.7 -91.6 132.0 -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 -0.885 30.1-104.0-129.7 160.9 -4.7 -28.8 10.3 12 12 A T E -D 21 0B 74 -2,-0.3 55,-2.8 9,-0.2 2,-0.3 -0.680 38.5-175.5 -83.4 137.9 -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 -0.934 21.4-143.2-130.3 155.5 -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 -0.991 33.5 159.2-118.3 120.7 -3.2 -25.4 19.9 15 15 A I E > -DE 18 64B 2 3,-2.4 3,-2.2 -2,-0.5 22,-0.1 -0.994 61.4 -6.0-146.8 132.9 -3.5 -21.8 20.7 16 16 A G T 3 S- 0 0 38 47,-0.5 21,-0.2 -2,-0.3 3,-0.1 0.756 128.3 -54.9 56.5 29.2 -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 0.520 118.2 108.1 81.7 8.5 -5.1 -23.2 25.7 18 18 A Q E < -D 15 0B 68 -3,-2.2 -3,-2.4 0, 0.0 2,-0.5 -0.838 66.4-130.3-118.1 151.3 -7.7 -24.2 23.1 19 19 A L E +D 14 0B 118 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.879 40.7 160.4 -94.7 133.4 -7.7 -26.8 20.2 20 20 A K E -D 13 0B 34 -7,-2.7 -7,-2.9 -2,-0.5 2,-0.3 -0.877 35.1-121.5-142.9 171.3 -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 -0.934 30.3 176.4-116.3 146.8 -8.5 -26.0 13.2 22 22 A A E -D 11 0B 3 -11,-2.5 -11,-2.8 -2,-0.3 2,-0.5 -0.991 29.3-113.3-149.6 156.3 -6.9 -23.7 10.6 23 23 A L E -Df 10 84B 6 60,-2.9 62,-3.0 -2,-0.3 2,-0.8 -0.780 24.0-130.5 -94.4 125.5 -6.2 -23.6 6.9 24 24 A L E - f 0 85B 0 -15,-2.8 2,-0.6 -2,-0.5 62,-0.2 -0.672 36.2-174.9 -73.4 107.7 -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 -0.851 26.7 180.0-122.0 97.2 -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 0.652 85.5 63.8 -71.9 -12.8 0.3 -19.8 1.3 27 27 A G T 3 S+ 0 0 5 174,-0.3 174,-1.4 80,-0.1 2,-0.5 0.520 90.1 81.4 -83.9 -4.4 -1.7 -16.9 -0.2 28 28 A A < - 0 0 3 -3,-1.9 59,-3.0 172,-0.2 60,-0.2 -0.891 59.9-162.5-107.4 129.8 -1.9 -15.2 3.2 29 29 A D S S+ 0 0 43 -2,-0.5 59,-1.4 57,-0.2 2,-0.2 0.868 77.3 37.6 -69.4 -36.7 0.9 -13.1 4.6 30 30 A D S S- 0 0 51 57,-0.2 2,-0.5 56,-0.1 57,-0.1 -0.694 80.3-114.2-121.8 162.7 -0.5 -13.2 8.1 31 31 A T - 0 0 0 43,-0.4 45,-2.7 -2,-0.2 2,-0.4 -0.859 31.2-174.8 -99.7 127.3 -2.2 -15.6 10.5 32 32 A V E +gH 76 84B 11 52,-1.5 52,-2.9 -2,-0.5 2,-0.4 -0.990 5.1 174.7-128.6 123.7 -5.8 -14.7 11.5 33 33 A L E -g 77 0B 0 43,-2.6 45,-1.8 -2,-0.4 2,-0.3 -0.972 15.4-148.0-129.5 145.7 -7.8 -16.6 14.0 34 34 A E S S+ 0 0 65 -2,-0.4 49,-0.0 43,-0.2 43,-0.0 -0.740 71.2 23.2-107.8 157.1 -11.2 -16.0 15.6 35 35 A E S S+ 0 0 145 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.885 83.0 129.4 60.8 42.9 -12.6 -16.9 19.0 36 36 A V - 0 0 8 -3,-0.3 2,-0.7 2,-0.0 -1,-0.2 -0.992 48.0-149.6-125.4 138.9 -9.3 -17.1 20.9 37 37 A N - 0 0 124 -2,-0.4 -22,-0.0 -21,-0.2 0, 0.0 -0.943 21.0-172.5-106.1 111.9 -8.6 -15.3 24.1 38 38 A L - 0 0 11 -2,-0.7 2,-0.1 2,-0.1 -2,-0.0 -0.871 15.4-134.3-105.3 141.5 -4.8 -14.5 24.2 39 39 A P + 0 0 109 0, 0.0 -23,-0.0 0, 0.0 -1,-0.0 -0.411 63.0 31.3 -83.4 165.8 -3.1 -13.1 27.3 40 40 A G S S- 0 0 62 -2,-0.1 -2,-0.1 19,-0.0 2,-0.0 -0.188 95.9 -12.7 80.2-174.8 -0.6 -10.2 27.2 41 41 A R + 0 0 233 19,-0.1 19,-0.5 18,-0.0 2,-0.3 -0.241 53.9 168.7 -79.4 150.0 -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 -0.955 16.6-158.0-145.3 163.7 -1.9 -6.3 21.7 43 43 A K E -I 58 0B 111 15,-1.6 15,-3.3 -2,-0.3 2,-0.1 -0.981 33.4-100.7-136.8 149.2 -2.4 -3.4 19.3 44 44 A P E -I 57 0B 83 0, 0.0 2,-0.4 0, 0.0 13,-0.2 -0.424 38.3-171.5 -66.1 147.7 -5.0 -2.8 16.6 45 45 A K E -I 56 0B 72 11,-2.4 11,-2.9 -2,-0.1 2,-0.5 -0.998 18.3-137.1-140.1 137.0 -4.1 -3.6 13.0 46 46 A L E +I 55 0B 105 -2,-0.4 9,-0.2 9,-0.2 2,-0.2 -0.845 32.0 171.9 -93.0 127.7 -6.0 -2.9 9.8 47 47 A I E +I 54 0B 19 7,-3.1 7,-2.2 -2,-0.5 2,-0.3 -0.685 41.6 30.7-127.2-178.7 -6.0 -5.7 7.3 48 48 A G E -I 53 0B 45 -2,-0.2 5,-0.2 5,-0.2 3,-0.1 -0.548 56.1-158.1 67.1-128.6 -7.7 -6.6 4.0 49 49 A G + 0 0 38 3,-0.8 2,-0.5 1,-0.5 4,-0.1 0.196 52.5 112.0 132.0 -17.6 -8.5 -3.5 2.0 50 50 A I S S- 0 0 148 1,-0.2 -1,-0.5 0, 0.0 0, 0.0 -0.827 96.2 -2.3 -84.2 126.4 -11.2 -4.6 -0.3 51 51 A G S S- 0 0 96 -2,-0.5 2,-0.3 -3,-0.1 -1,-0.2 0.293 139.0 -43.6 82.7 -6.2 -14.6 -2.8 0.6 52 52 A G S S- 0 0 37 -3,-0.1 -3,-0.8 2,-0.0 2,-0.3 -0.915 84.7 -67.1 139.4-165.7 -13.0 -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 -0.869 33.0-134.6-118.1 157.4 -10.5 -2.5 6.1 54 54 A V E -I 47 0B 74 -7,-2.2 -7,-3.1 -2,-0.3 2,-0.4 -0.945 19.1-140.8-108.5 132.1 -11.0 -5.1 8.9 55 55 A K E +I 46 0B 148 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.802 27.8 170.2 -95.8 130.3 -9.6 -4.2 12.3 56 56 A V E -I 45 0B 5 -11,-2.9 -11,-2.4 -2,-0.4 2,-0.6 -0.834 37.3-104.8-130.0 166.2 -8.0 -7.0 14.3 57 57 A R E -IJ 44 77B 94 20,-2.5 20,-2.7 -2,-0.3 2,-0.6 -0.888 31.0-147.1 -95.2 123.5 -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 -0.838 15.2-174.9 -92.7 117.3 -2.2 -8.0 16.7 59 59 A Y E - J 0 75B 6 16,-2.4 16,-2.6 -2,-0.6 3,-0.4 -0.959 15.2-146.7-109.7 125.1 -0.5 -10.2 19.3 60 60 A D E + 0 0 80 -2,-0.5 14,-0.1 -19,-0.5 -19,-0.1 -0.595 68.5 8.2 -93.0 154.8 3.2 -10.6 18.9 61 61 A Q E S+ 0 0 159 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.894 79.1 176.2 47.9 55.0 5.4 -13.6 19.6 62 62 A V E - J 0 73B 13 11,-2.4 11,-1.8 -3,-0.4 2,-0.3 -0.778 30.7-125.5 -91.6 127.1 2.5 -15.9 20.5 63 63 A P E + J 0 72B 97 0, 0.0 -47,-0.5 0, 0.0 2,-0.3 -0.568 41.5 166.4 -69.6 133.5 3.3 -19.5 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 31.5-142.6-150.0 139.8 1.3 -21.8 19.0 65 65 A E E -EJ 14 70B 46 -51,-2.4 -51,-2.3 -2,-0.3 2,-0.5 -0.928 18.3-171.1-105.9 127.3 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 -0.961 71.4 -28.3-124.8 112.1 0.6 -26.3 14.5 67 67 A C T 3 S- 0 0 49 -55,-2.8 -1,-0.2 -2,-0.5 -54,-0.1 0.912 130.1 -43.1 48.7 48.5 0.2 -29.9 13.5 68 68 A G T 3 S+ 0 0 55 -56,-0.2 2,-0.6 1,-0.2 -1,-0.3 0.303 113.6 116.4 86.4 -8.8 2.6 -30.9 16.4 69 69 A H E < - 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