==== 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 3OUC . 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 . 204 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10798.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 146 71.6 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 . 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 . 37 18.1 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 . 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 . 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 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 76 0, 0.0 197,-1.6 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 167.1 26.9 -11.8 7.0 2 2 A Q E -A 197 0A 132 195,-0.2 2,-0.5 193,-0.0 195,-0.2 -0.967 360.0-162.9-105.4 125.3 26.3 -11.5 3.2 3 3 A I E -A 196 0A 32 193,-2.7 193,-2.3 -2,-0.5 2,-0.1 -0.959 4.3-151.4-115.4 114.0 22.9 -10.0 2.5 4 4 A T - 0 0 76 -2,-0.5 3,-0.3 191,-0.2 191,-0.1 -0.416 15.0-131.0 -77.9 163.4 21.4 -10.3 -1.0 5 5 A L S S+ 0 0 1 189,-0.4 185,-0.2 1,-0.2 184,-0.1 0.087 76.5 105.3-112.7 25.1 19.0 -7.6 -2.2 6 6 A W S S+ 0 0 153 183,-0.1 2,-0.2 184,-0.1 -1,-0.2 0.833 92.7 35.0 -72.3 -28.5 16.0 -9.6 -3.5 7 7 A Q S S- 0 0 145 -3,-0.3 0, 0.0 1,-0.1 0, 0.0 -0.756 110.3 -80.9-113.7 166.8 14.2 -8.4 -0.3 8 8 A R - 0 0 103 -2,-0.2 2,-2.1 1,-0.1 118,-0.1 -0.453 49.3-115.6 -67.0 131.9 14.5 -5.1 1.6 9 9 A P + 0 0 3 0, 0.0 15,-2.9 0, 0.0 2,-0.4 -0.480 50.7 168.1 -77.9 76.5 17.7 -5.4 3.8 10 10 A I E +D 23 0B 91 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.748 6.2 175.4 -95.5 130.3 15.9 -5.2 7.2 11 11 A V E -D 22 0B 12 11,-2.7 11,-2.4 -2,-0.4 2,-0.3 -0.920 32.0-104.8-132.1 158.7 17.9 -6.1 10.3 12 12 A T E -D 21 0B 68 -2,-0.3 55,-2.5 9,-0.2 2,-0.3 -0.643 36.5-176.0 -82.4 137.2 17.5 -6.1 14.1 13 13 A I E -DE 20 66B 1 7,-2.4 7,-2.8 -2,-0.3 2,-0.5 -0.957 20.8-141.7-130.8 148.1 19.2 -3.4 16.1 14 14 A K E +DE 19 65B 105 51,-2.3 51,-2.3 -2,-0.3 2,-0.3 -0.975 32.4 164.7-108.3 127.2 19.4 -2.8 19.8 15 15 A I E > -DE 18 64B 2 3,-2.5 3,-2.5 -2,-0.5 49,-0.1 -0.992 60.0 -13.3-148.7 131.2 19.1 0.9 20.8 16 16 A G T 3 S- 0 0 42 47,-0.5 21,-0.3 -2,-0.3 3,-0.1 0.810 129.1 -49.3 48.2 41.8 18.5 2.7 24.1 17 17 A G T 3 S+ 0 0 89 1,-0.2 2,-0.3 19,-0.1 -1,-0.3 0.415 119.2 106.0 81.9 1.2 17.5 -0.6 25.8 18 18 A Q E < -D 15 0B 73 -3,-2.5 -3,-2.5 0, 0.0 2,-0.5 -0.795 65.4-131.5-117.6 151.8 15.0 -1.6 23.0 19 19 A L E +D 14 0B 120 -2,-0.3 2,-0.2 -5,-0.2 -5,-0.2 -0.916 39.3 165.1 -98.8 127.0 15.0 -4.1 20.2 20 20 A K E -D 13 0B 31 -7,-2.8 -7,-2.4 -2,-0.5 2,-0.4 -0.809 33.9-122.9-133.9 172.4 14.0 -2.6 16.8 21 21 A E E +D 12 0B 111 -2,-0.2 2,-0.3 -9,-0.2 62,-0.3 -0.941 33.1 172.1-116.2 142.2 14.0 -3.3 13.0 22 22 A A E -D 11 0B 3 -11,-2.4 -11,-2.7 -2,-0.4 2,-0.4 -0.991 30.8-113.3-152.1 155.4 15.6 -1.0 10.6 23 23 A L E -Df 10 84B 13 60,-2.6 62,-3.1 -2,-0.3 2,-0.9 -0.752 23.3-129.0 -92.5 128.3 16.6 -0.9 6.8 24 24 A L E - f 0 85B 0 -15,-2.9 2,-0.6 -2,-0.4 62,-0.2 -0.690 37.1-174.5 -76.3 105.0 20.2 -0.9 5.7 25 25 A N > + 0 0 0 60,-2.8 3,-1.7 -2,-0.9 62,-0.4 -0.846 26.0 176.7-116.8 92.6 20.0 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 0.646 85.1 63.3 -70.4 -15.7 23.1 3.0 1.4 27 27 A G T 3 S+ 0 0 3 175,-0.4 2,-0.5 80,-0.1 -1,-0.3 0.491 91.6 82.9 -82.0 -4.2 21.1 5.9 -0.2 28 28 A A < - 0 0 0 -3,-1.7 59,-2.7 173,-0.3 173,-0.3 -0.865 60.2-163.4-105.5 128.7 20.8 7.5 3.2 29 29 A D S S+ 0 0 31 171,-2.5 59,-1.5 -2,-0.5 2,-0.2 0.904 76.5 35.6 -67.8 -40.6 23.6 9.7 4.7 30 30 A D S S- 0 0 47 170,-0.2 2,-0.6 57,-0.2 57,-0.1 -0.662 80.7-113.1-122.2 165.1 22.3 9.5 8.2 31 31 A T - 0 0 0 43,-0.4 45,-2.6 -2,-0.2 2,-0.5 -0.873 32.1-173.8-102.7 122.4 20.6 7.1 10.5 32 32 A V E +gH 76 84B 5 52,-1.3 52,-3.1 -2,-0.6 2,-0.3 -0.981 5.3 175.6-124.0 126.8 17.0 8.1 11.5 33 33 A L E -g 77 0B 0 43,-2.8 45,-1.9 -2,-0.5 2,-0.3 -0.946 14.7-146.7-129.7 143.7 15.0 6.1 14.0 34 34 A E + 0 0 66 -2,-0.3 49,-0.1 43,-0.2 43,-0.0 -0.809 70.0 19.6-112.8 159.8 11.6 6.7 15.6 35 35 A E S S+ 0 0 149 -2,-0.3 2,-0.3 1,-0.2 -1,-0.2 0.864 82.8 127.6 52.5 48.7 10.1 6.0 19.0 36 36 A V - 0 0 7 -3,-0.2 2,-0.4 2,-0.0 -1,-0.2 -0.956 47.9-152.4-124.4 144.7 13.3 5.7 20.9 37 37 A N - 0 0 136 -2,-0.3 40,-0.0 -21,-0.3 -21,-0.0 -0.564 21.7-169.6-121.7 69.8 14.0 7.8 24.2 38 38 A L - 0 0 12 -2,-0.4 2,-0.1 1,-0.1 -2,-0.0 -0.239 15.2-127.8 -68.3 144.0 17.8 8.2 24.3 39 39 A P + 0 0 108 0, 0.0 -1,-0.1 0, 0.0 -23,-0.0 -0.334 65.1 34.0 -77.5 164.4 19.6 9.6 27.4 40 40 A G S S- 0 0 66 -2,-0.1 2,-0.1 19,-0.0 0, 0.0 -0.262 95.0 -23.2 88.6-173.4 22.0 12.5 27.3 41 41 A R + 0 0 224 19,-0.1 19,-0.4 -2,-0.0 2,-0.3 -0.395 52.7 175.8 -87.9 155.5 22.3 15.7 25.2 42 42 A W - 0 0 133 17,-0.1 17,-0.2 -2,-0.1 15,-0.1 -0.944 17.1-150.9-145.4 161.0 20.9 16.5 21.8 43 43 A K E -I 58 0B 114 15,-1.5 15,-3.2 -2,-0.3 2,-0.1 -0.983 32.8-104.2-129.5 147.4 20.7 19.3 19.3 44 44 A P E -I 57 0B 83 0, 0.0 2,-0.4 0, 0.0 13,-0.2 -0.436 36.9-170.3 -65.7 143.8 17.9 19.9 16.7 45 45 A K E -I 56 0B 69 11,-2.6 11,-3.0 -2,-0.1 2,-0.5 -0.997 17.5-138.1-132.9 138.2 18.8 19.1 13.1 46 46 A L E +I 55 0B 104 -2,-0.4 9,-0.2 9,-0.2 2,-0.2 -0.858 31.7 172.2 -90.6 128.7 16.9 19.8 9.9 47 47 A I E +I 54 0B 30 7,-3.2 7,-2.0 -2,-0.5 2,-0.2 -0.703 42.7 30.9-124.8-178.9 16.8 16.9 7.4 48 48 A G E -I 53 0B 35 -2,-0.2 5,-0.2 5,-0.2 3,-0.1 -0.531 54.5-166.0 67.5-131.4 15.0 16.1 4.2 49 49 A G E > +I 52 0B 33 3,-1.1 2,-0.5 1,-0.5 3,-0.5 0.072 48.6 114.1 131.4 -27.1 14.3 19.4 2.3 50 50 A I T 3 S- 0 0 143 1,-0.2 -1,-0.5 0, 0.0 0, 0.0 -0.719 98.9 -4.3 -73.7 122.6 11.9 18.2 -0.3 51 51 A G T 3 S- 0 0 97 -2,-0.5 2,-0.3 -3,-0.1 -1,-0.2 0.330 140.7 -37.6 78.6 -3.0 8.5 20.0 0.4 52 52 A G E < S-I 49 0B 39 -3,-0.5 -3,-1.1 2,-0.0 2,-0.3 -0.828 80.8 -75.6 137.2 178.5 10.0 21.5 3.6 53 53 A F E -I 48 0B 140 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.771 30.6-138.2-109.2 159.8 12.4 20.3 6.2 54 54 A V E -I 47 0B 66 -7,-2.0 -7,-3.2 -2,-0.3 2,-0.5 -0.974 18.1-139.3-115.8 128.8 11.8 17.8 9.1 55 55 A K E +I 46 0B 147 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.809 28.7 170.6 -90.6 132.7 13.3 18.7 12.4 56 56 A V E -I 45 0B 4 -11,-3.0 -11,-2.6 -2,-0.5 2,-0.5 -0.826 37.2-103.5-131.5 170.0 14.8 15.8 14.4 57 57 A R E -IJ 44 77B 85 20,-2.3 20,-3.1 -2,-0.3 2,-0.6 -0.892 31.2-148.3 -98.8 124.7 17.0 15.4 17.5 58 58 A Q E -IJ 43 76B 34 -15,-3.2 -15,-1.5 -2,-0.5 2,-0.5 -0.834 13.3-172.3 -96.1 116.0 20.6 14.6 16.8 59 59 A Y E - J 0 75B 7 16,-2.9 16,-2.7 -2,-0.6 3,-0.4 -0.960 14.0-145.4-106.4 129.0 22.3 12.5 19.4 60 60 A D E + 0 0 75 -2,-0.5 14,-0.1 -19,-0.4 13,-0.1 -0.589 69.3 8.0 -95.5 150.0 26.1 12.0 19.0 61 61 A Q E S- 0 0 157 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.828 79.0-179.8 55.2 46.8 28.2 9.0 19.8 62 62 A V E - J 0 73B 14 11,-2.4 11,-2.2 -3,-0.4 2,-0.3 -0.664 28.5-127.3 -81.9 123.5 25.3 6.7 20.5 63 63 A P E + J 0 72B 95 0, 0.0 -47,-0.5 0, 0.0 2,-0.3 -0.583 42.6 165.9 -64.9 128.3 26.0 3.1 21.4 64 64 A I E -EJ 15 71B 6 7,-2.4 7,-3.0 -2,-0.3 2,-0.5 -0.993 33.3-142.1-150.3 139.3 24.0 0.8 19.1 65 65 A E E -EJ 14 70B 46 -51,-2.3 -51,-2.3 -2,-0.3 2,-0.6 -0.923 19.1-172.2-105.4 123.5 24.1 -2.9 18.2 66 66 A I E > S-EJ 13 69B 0 3,-2.7 3,-2.2 -2,-0.5 -53,-0.2 -0.959 72.3 -29.1-122.9 109.6 23.4 -3.5 14.5 67 67 A C T 3 S- 0 0 49 -55,-2.5 -1,-0.1 -2,-0.6 -54,-0.1 0.866 129.1 -43.4 54.7 41.0 22.9 -7.1 13.6 68 68 A G T 3 S+ 0 0 51 -56,-0.2 2,-0.6 1,-0.2 -1,-0.3 0.339 113.2 115.9 90.8 -8.8 25.3 -8.2 16.4 69 69 A H E < - J 0 66B 67 -3,-2.2 -3,-2.7 2,-0.0 2,-0.7 -0.873 57.2-146.1 -98.6 118.0 27.9 -5.5 15.9 70 70 A K E + J 0 65B 172 -2,-0.6 -5,-0.2 -5,-0.2 2,-0.2 -0.721 37.4 152.8 -83.0 114.0 28.3 -3.1 18.8 71 71 A V E - 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